Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_tetrahydrofuran.com Output=isavuconazole_2113413_PBE1PBE_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-32847.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= 32849. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 29-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, s olvent=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 2 forward-backward iterations Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09749599 A.U. after 18 cycles NFock= 18 Conv=0.86D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11273 -24.80008 -24.79985 -19.27208 -14.49860 Alpha occ. eigenvalues -- -14.43602 -14.42942 -14.41306 -14.39754 -10.35117 Alpha occ. eigenvalues -- -10.33902 -10.32825 -10.32197 -10.31631 -10.31280 Alpha occ. eigenvalues -- -10.30505 -10.30175 -10.30037 -10.29751 -10.29232 Alpha occ. eigenvalues -- -10.28464 -10.28392 -10.28128 -10.27421 -10.27313 Alpha occ. eigenvalues -- -10.26996 -10.26478 -10.25573 -10.24976 -10.23066 Alpha occ. eigenvalues -- -8.07997 -6.01679 -6.01313 -6.01098 -1.26074 Alpha occ. eigenvalues -- -1.25561 -1.12250 -1.10477 -1.03072 -0.94714 Alpha occ. eigenvalues -- -0.94399 -0.91686 -0.90212 -0.87976 -0.86327 Alpha occ. eigenvalues -- -0.86056 -0.83464 -0.80119 -0.79971 -0.77581 Alpha occ. eigenvalues -- -0.76904 -0.74491 -0.69566 -0.68339 -0.65753 Alpha occ. eigenvalues -- -0.65628 -0.64135 -0.63501 -0.62429 -0.61511 Alpha occ. eigenvalues -- -0.59864 -0.58811 -0.57303 -0.56526 -0.55810 Alpha occ. eigenvalues -- -0.54744 -0.53783 -0.52353 -0.51893 -0.51182 Alpha occ. eigenvalues -- -0.49702 -0.48963 -0.48650 -0.48000 -0.47638 Alpha occ. eigenvalues -- -0.46966 -0.46246 -0.45899 -0.45345 -0.45292 Alpha occ. eigenvalues -- -0.44436 -0.44165 -0.43463 -0.43100 -0.42795 Alpha occ. eigenvalues -- -0.42330 -0.40466 -0.40271 -0.39276 -0.38746 Alpha occ. eigenvalues -- -0.38531 -0.38122 -0.37788 -0.36636 -0.35562 Alpha occ. eigenvalues -- -0.35016 -0.33829 -0.33424 -0.32775 -0.32122 Alpha occ. eigenvalues -- -0.30932 -0.29978 -0.29224 -0.28333 -0.27383 Alpha occ. eigenvalues -- -0.26851 -0.24908 -0.19472 Alpha virt. eigenvalues -- -0.15542 -0.07337 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0.56989 0.57833 0.58184 0.58352 Alpha virt. eigenvalues -- 0.59179 0.59523 0.59823 0.60174 0.60543 Alpha virt. eigenvalues -- 0.61021 0.61864 0.62462 0.62958 0.63128 Alpha virt. eigenvalues -- 0.64439 0.64940 0.65578 0.66053 0.66256 Alpha virt. eigenvalues -- 0.66785 0.67330 0.67418 0.68003 0.68941 Alpha virt. eigenvalues -- 0.70895 0.71097 0.71398 0.72070 0.72884 Alpha virt. eigenvalues -- 0.72995 0.73629 0.74435 0.75316 0.76339 Alpha virt. eigenvalues -- 0.76629 0.77607 0.77935 0.78348 0.79091 Alpha virt. eigenvalues -- 0.79264 0.79725 0.80316 0.80626 0.81126 Alpha virt. eigenvalues -- 0.82673 0.82986 0.83310 0.83932 0.84019 Alpha virt. eigenvalues -- 0.84740 0.85175 0.86480 0.86635 0.87140 Alpha virt. eigenvalues -- 0.87500 0.88267 0.88671 0.89168 0.89578 Alpha virt. eigenvalues -- 0.90394 0.90825 0.91287 0.91954 0.93029 Alpha virt. eigenvalues -- 0.93538 0.94616 0.94969 0.95694 0.96963 Alpha virt. eigenvalues -- 0.97529 0.98748 0.99544 1.00109 1.01303 Alpha virt. eigenvalues -- 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0.000000 -0.000000 -0.000000 -0.000697 0.000141 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017462 4 O 0.000000 0.000000 0.004298 0.007912 -0.000000 0.002696 5 H 0.000000 0.000000 -0.000157 0.000438 -0.000000 -0.000033 6 N 0.000000 -0.041379 -0.029869 0.000015 0.000000 -0.000000 7 N 0.000000 -0.047988 0.002953 -0.000051 -0.000000 -0.000008 8 N 0.000000 0.005431 -0.041534 0.000143 -0.000000 0.000030 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001109 10 N 0.894606 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405318 0.005662 -0.000012 0.000000 -0.000000 12 C 0.000000 0.006085 0.392111 0.000738 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.002040 -0.000759 0.000001 -0.001399 14 C 0.000000 0.000003 -0.000280 -0.008958 0.000013 -0.023718 15 C -0.000000 0.000003 0.000099 -0.042680 0.000495 -0.009031 16 C 0.000000 0.000005 0.000050 0.360430 0.005091 -0.000220 17 C 0.000000 0.000002 0.000000 -0.016575 -0.043747 0.000010 18 C -0.000000 0.000000 0.000000 0.006044 0.368114 -0.000015 19 C -0.000000 0.000000 0.000000 0.000079 -0.030721 0.000186 20 C 0.000000 -0.000000 -0.000005 0.003271 0.002743 -0.000087 21 C -0.000000 -0.000000 0.000038 0.000599 0.000003 0.350618 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.027057 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000048 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000428 25 C 0.001071 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005048 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040644 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.247829 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040674 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004633 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.656262 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506699 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.474097 0.000072 0.000000 -0.000001 34 H -0.000000 0.000000 0.000072 0.527270 -0.000130 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000130 0.539451 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.471020 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005074 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005247 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000171 -0.000000 -0.000000 0.000000 -0.000000 0.000082 42 H 0.000000 -0.000021 -0.000091 -0.000001 -0.000000 0.000487 43 H 0.000000 0.000005 0.001018 -0.000007 -0.000000 0.000116 37 38 39 40 41 42 1 S -0.026443 0.000000 -0.000000 -0.000000 0.000094 -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 0.012176 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002881 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000202 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004641 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029726 9 N 0.003777 0.000021 0.000001 -0.000004 0.015928 0.000002 10 N 0.000000 -0.000000 0.000527 0.000501 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000047 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 0.375253 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029890 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005860 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000060 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000084 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001136 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000037 -0.000711 22 C 0.002476 -0.000002 -0.000000 0.000000 -0.000314 0.000155 23 C 0.361648 0.004246 0.000005 0.000001 0.000581 0.000000 24 C -0.006563 -0.010021 -0.000164 -0.000158 -0.011189 0.000000 25 C -0.004594 -0.035241 0.002610 0.002792 -0.038971 0.000000 26 C 0.002301 0.374382 -0.026874 0.000469 0.004296 0.000000 27 C 0.000069 -0.029494 0.380513 0.003806 0.000424 -0.000000 28 C 0.000001 0.003327 -0.038433 -0.039434 0.003397 0.000000 29 C 0.000001 0.000494 0.003722 0.381172 -0.031757 -0.000000 30 C -0.000168 0.004234 0.000532 -0.027023 0.378239 -0.000000 31 C 0.000000 -0.000194 -0.005074 -0.005247 -0.000171 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 -0.000091 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 0.000082 0.000487 37 H 0.438905 0.002501 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002501 0.525253 -0.004071 0.000014 -0.000129 0.000000 39 H -0.000002 -0.004071 0.507338 -0.000129 0.000014 0.000000 40 H 0.000000 0.000014 -0.000129 0.508249 -0.003949 0.000000 41 H -0.000008 -0.000129 0.000014 -0.003949 0.506994 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485619 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016735 43 1 S 0.000958 2 F -0.000000 3 F 0.000133 4 O -0.001400 5 H -0.000296 6 N 0.000109 7 N 0.002524 8 N -0.036633 9 N -0.000022 10 N 0.000000 11 C -0.000215 12 C -0.000852 13 C 0.387713 14 C -0.040944 15 C 0.005906 16 C 0.000014 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000008 21 C -0.002397 22 C 0.001020 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 0.001018 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 -0.016735 43 H 0.503068 Mulliken charges: 1 1 S 0.411427 2 F -0.296889 3 F -0.305552 4 O -0.564821 5 H 0.355070 6 N -0.513030 7 N -0.282248 8 N -0.305218 9 N -0.501050 10 N -0.519501 11 C 0.186747 12 C 0.285537 13 C -0.072541 14 C 0.147288 15 C -0.023674 16 C -0.231156 17 C 0.348038 18 C -0.227170 19 C -0.167724 20 C 0.314850 21 C -0.077722 22 C 0.045359 23 C -0.362924 24 C 0.289892 25 C 0.046597 26 C -0.151919 27 C -0.115113 28 C 0.039116 29 C -0.109501 30 C -0.134755 31 C 0.282556 32 H 0.166072 33 H 0.189572 34 H 0.162976 35 H 0.158555 36 H 0.213040 37 H 0.226176 38 H 0.164680 39 H 0.179487 40 H 0.178939 41 H 0.176477 42 H 0.197148 43 H 0.196912 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.411427 2 F -0.296889 3 F -0.305552 4 O -0.209751 6 N -0.513030 7 N -0.282248 8 N -0.305218 9 N -0.501050 10 N -0.519501 11 C 0.352820 12 C 0.475109 13 C 0.321518 14 C 0.147288 15 C -0.023674 16 C -0.068180 17 C 0.348038 18 C -0.068616 19 C -0.167724 20 C 0.314850 21 C 0.135318 22 C 0.045359 23 C -0.136747 24 C 0.289892 25 C 0.046597 26 C 0.012761 27 C 0.064374 28 C 0.039116 29 C 0.069438 30 C 0.041721 31 C 0.282556 Electronic spatial extent (au): = 101891.2388 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2561 Y= -8.5909 Z= 5.1798 Tot= 10.0349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6656 YY= -303.1050 ZZ= -193.8658 XY= -8.3219 XZ= 36.4190 YZ= -41.4636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.8799 YY= -76.5596 ZZ= 32.6797 XY= -8.3219 XZ= 36.4190 YZ= -41.4636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.0366 YYY= -5488.7579 ZZZ= -5253.5863 XYY= -522.6457 XXY= -1394.4497 XXZ= -1158.6961 XZZ= 45.2653 YZZ= -2372.4370 YYZ= -2047.6050 XYZ= 189.0391 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7776.7624 YYYY= -79020.5467 ZZZZ= -110768.8788 XXXY= -8331.7542 XXXZ= -5423.5372 YYYX= -10115.9749 YYYZ= -37746.8718 ZZZX= -1098.4247 ZZZY= -52197.3762 XXYY= -12346.6139 XXZZ= -12518.5326 YYZZ= -35957.9544 XXYZ= -9049.6384 YYXZ= -944.5177 ZZXY= -74.6648 N-N= 2.805172138110D+03 E-N=-9.714975506256D+03 KE= 1.741001119479D+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 -0.001319396 0.001495331 0.004229822 2 9 -0.001565616 -0.002463355 -0.002581720 3 9 0.002727918 0.002399800 0.002412362 4 8 -0.002873617 0.001876051 -0.000021562 5 1 0.002886759 -0.000803748 -0.000334146 6 7 0.000272958 0.001348858 -0.002102790 7 7 0.000042252 -0.001724285 -0.000270504 8 7 -0.000493279 -0.001913164 -0.001528087 9 7 -0.000492277 0.000246383 0.002223974 10 7 -0.000239992 0.000358518 0.000841080 11 6 0.000722117 0.001535396 -0.003162345 12 6 -0.001096669 0.000267690 0.005213134 13 6 0.000979457 0.000645545 0.003492571 14 6 -0.001643127 -0.004323895 -0.001280561 15 6 0.002316153 0.000670190 0.002336418 16 6 0.000588939 -0.001318437 -0.001471758 17 6 0.000815023 0.003105629 0.002885044 18 6 -0.001064370 -0.005540858 0.000002443 19 6 0.002706570 0.012205413 0.002118664 20 6 -0.005963275 -0.007885894 -0.005729812 21 6 0.000055175 0.000146788 0.001522311 22 6 0.000428510 -0.002903804 -0.001753928 23 6 0.001740575 -0.003119152 -0.005303110 24 6 0.000063840 0.004964065 -0.000742815 25 6 -0.000297345 0.000329520 0.000671130 26 6 0.000349343 -0.001801462 -0.000383655 27 6 -0.000269373 -0.000696041 0.001460827 28 6 0.000336461 -0.000644029 -0.001089677 29 6 -0.000235444 0.002087220 0.000135087 30 6 0.000027242 0.000376551 -0.000204397 31 6 0.000389561 -0.000474910 -0.001399322 32 1 0.000054593 0.000067828 -0.000034616 33 1 0.000097335 0.000551164 0.000268026 34 1 -0.000380968 0.000163676 0.000920830 35 1 0.000147738 0.000012159 -0.000503976 36 1 0.000347973 0.000200858 -0.000036524 37 1 0.000254515 -0.000108269 -0.000334980 38 1 -0.000254662 0.000582323 0.000409645 39 1 0.000171254 -0.000158061 -0.000683820 40 1 0.000159055 -0.000283340 -0.000493072 41 1 -0.000251654 0.000279087 0.000680938 42 1 0.000066172 -0.000473269 0.000309001 43 1 -0.000306426 0.000719928 -0.000686129 ------------------------------------------------------------------- Cartesian Forces: Max 0.012205413 RMS 0.002218857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007313906 RMS 0.001177038 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=-1.19653458D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03498353 RMS(Int)= 0.00050988 Iteration 2 RMS(Cart)= 0.00080016 RMS(Int)= 0.00001680 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00157 0.00000 -0.00562 -0.00562 3.35029 R2 3.21010 -0.00481 0.00000 -0.01344 -0.01345 3.19665 R3 2.52925 0.00381 0.00000 0.00661 0.00661 2.53586 R4 2.56311 0.00435 0.00000 0.00809 0.00809 2.57120 R5 1.83227 -0.00271 0.00000 -0.00506 -0.00506 1.82722 R6 2.66746 -0.00104 0.00000 -0.00236 -0.00236 2.66510 R7 2.56706 0.00020 0.00000 0.00072 0.00073 2.56779 R8 2.48652 0.00400 0.00000 0.00647 0.00647 2.49299 R9 2.55225 0.00116 0.00000 0.00179 0.00179 2.55403 R10 2.49260 0.00043 0.00000 0.00075 0.00075 2.49335 R11 2.55000 -0.00268 0.00000 -0.00509 -0.00509 2.54491 R12 2.71645 0.00141 0.00000 0.00353 0.00353 2.71999 R13 2.52493 0.00119 0.00000 0.00211 0.00212 2.52705 R14 2.54130 -0.00250 0.00000 -0.00437 -0.00437 2.53694 R15 2.19514 0.00094 0.00000 0.00074 0.00074 2.19588 R16 2.04419 0.00007 0.00000 0.00019 0.00019 2.04438 R17 2.04270 -0.00034 0.00000 -0.00095 -0.00095 2.04175 R18 2.92038 0.00014 0.00000 0.00050 0.00050 2.92088 R19 2.05778 -0.00040 0.00000 -0.00113 -0.00113 2.05665 R20 2.06828 -0.00100 0.00000 -0.00291 -0.00291 2.06537 R21 2.96636 0.00023 0.00000 0.00088 0.00088 2.96724 R22 2.78523 -0.00014 0.00000 -0.00041 -0.00041 2.78482 R23 2.64224 -0.00063 0.00000 -0.00163 -0.00166 2.64059 R24 2.63719 0.00068 0.00000 0.00153 0.00153 2.63871 R25 2.62190 -0.00023 0.00000 -0.00079 -0.00081 2.62109 R26 2.04832 -0.00021 0.00000 -0.00059 -0.00059 2.04773 R27 2.64455 0.00056 0.00000 0.00116 0.00116 2.64571 R28 2.58792 0.00485 0.00000 0.00971 0.00973 2.59765 R29 2.05760 0.00019 0.00000 0.00055 0.00055 2.05815 R30 2.57365 0.00186 0.00000 0.00381 0.00383 2.57747 R31 2.62183 -0.00183 0.00000 -0.00383 -0.00383 2.61800 R32 2.05016 0.00020 0.00000 0.00056 0.00056 2.05072 R33 2.63287 0.00347 0.00000 0.00739 0.00738 2.64025 R34 2.04407 -0.00014 0.00000 -0.00039 -0.00039 2.04368 R35 2.78003 -0.00003 0.00000 -0.00009 -0.00009 2.77994 R36 2.64663 0.00052 0.00000 0.00114 0.00114 2.64778 R37 2.64748 0.00085 0.00000 0.00184 0.00184 2.64932 R38 2.61786 -0.00038 0.00000 -0.00077 -0.00077 2.61709 R39 2.05192 -0.00066 0.00000 -0.00185 -0.00185 2.05007 R40 2.64701 0.00058 0.00000 0.00130 0.00130 2.64831 R41 2.05066 -0.00045 0.00000 -0.00126 -0.00126 2.04940 R42 2.64724 0.00055 0.00000 0.00120 0.00120 2.64844 R43 2.70224 -0.00058 0.00000 -0.00142 -0.00142 2.70083 R44 2.61763 -0.00074 0.00000 -0.00155 -0.00155 2.61608 R45 2.05088 -0.00037 0.00000 -0.00104 -0.00104 2.04984 R46 2.04977 -0.00038 0.00000 -0.00108 -0.00108 2.04869 A1 1.55260 -0.00009 0.00000 -0.00092 -0.00094 1.55166 A2 1.88778 0.00237 0.00000 0.01469 0.01469 1.90247 A3 1.78502 0.00102 0.00000 0.00589 0.00589 1.79091 A4 1.78229 0.00198 0.00000 0.00736 0.00737 1.78965 A5 1.91464 -0.00014 0.00000 -0.00138 -0.00138 1.91326 A6 2.10542 0.00137 0.00000 0.00594 0.00594 2.11136 A7 2.26193 -0.00123 0.00000 -0.00441 -0.00441 2.25752 A8 1.96088 -0.00136 0.00000 -0.00498 -0.00498 1.95591 A9 2.01551 -0.00230 0.00000 -0.00938 -0.00938 2.00613 A10 2.14816 0.00119 0.00000 0.00495 0.00494 2.15310 A11 2.11949 0.00111 0.00000 0.00444 0.00444 2.12393 A12 1.92729 -0.00056 0.00000 -0.00248 -0.00249 1.92480 A13 2.21361 0.00079 0.00000 0.00438 0.00438 2.21799 A14 2.14229 -0.00022 0.00000 -0.00189 -0.00189 2.14040 A15 1.96450 -0.00146 0.00000 -0.00654 -0.00654 1.95796 A16 1.87400 0.00066 0.00000 0.00454 0.00455 1.87855 A17 1.91244 0.00022 0.00000 -0.00092 -0.00092 1.91152 A18 1.91953 0.00036 0.00000 0.00242 0.00243 1.92196 A19 1.87984 0.00058 0.00000 0.00221 0.00220 1.88204 A20 1.91348 -0.00037 0.00000 -0.00175 -0.00176 1.91172 A21 1.83540 -0.00004 0.00000 0.00087 0.00090 1.83630 A22 1.94216 0.00014 0.00000 0.00628 0.00627 1.94843 A23 1.95232 0.00092 0.00000 0.00916 0.00916 1.96147 A24 1.92756 0.00031 0.00000 -0.00167 -0.00172 1.92584 A25 1.96063 -0.00123 0.00000 -0.01206 -0.01207 1.94856 A26 1.84794 -0.00008 0.00000 -0.00249 -0.00256 1.84537 A27 2.09101 -0.00054 0.00000 -0.00174 -0.00173 2.08928 A28 2.11577 0.00117 0.00000 0.00503 0.00503 2.12080 A29 2.07438 -0.00063 0.00000 -0.00318 -0.00319 2.07119 A30 2.08699 -0.00087 0.00000 -0.00526 -0.00532 2.08167 A31 2.12966 -0.00001 0.00000 0.00042 0.00038 2.13004 A32 2.06332 0.00090 0.00000 0.00617 0.00614 2.06946 A33 2.07167 -0.00124 0.00000 -0.00406 -0.00411 2.06756 A34 2.09142 0.00019 0.00000 0.00161 0.00156 2.09298 A35 2.11776 0.00108 0.00000 0.00360 0.00356 2.12133 A36 2.03981 0.00268 0.00000 0.01251 0.01249 2.05230 A37 2.08208 -0.00144 0.00000 -0.00629 -0.00636 2.07572 A38 2.15807 -0.00120 0.00000 -0.00479 -0.00487 2.15320 A39 2.15564 -0.00731 0.00000 -0.02803 -0.02795 2.12769 A40 2.07592 -0.00219 0.00000 -0.00886 -0.00888 2.06704 A41 2.12044 -0.00286 0.00000 -0.01154 -0.01156 2.10888 A42 2.08570 0.00507 0.00000 0.02061 0.02064 2.10634 A43 2.23133 0.00030 0.00000 0.00141 0.00139 2.23272 A44 2.04679 -0.00031 0.00000 -0.00161 -0.00163 2.04516 A45 2.00491 0.00001 0.00000 0.00040 0.00038 2.00529 A46 1.96493 0.00114 0.00000 0.00450 0.00449 1.96942 A47 2.18869 0.00020 0.00000 0.00065 0.00063 2.18932 A48 2.12854 -0.00134 0.00000 -0.00552 -0.00553 2.12300 A49 1.94459 0.00068 0.00000 0.00280 0.00278 1.94738 A50 2.10284 -0.00073 0.00000 -0.00384 -0.00384 2.09900 A51 2.23569 0.00005 0.00000 0.00099 0.00100 2.23669 A52 2.00168 -0.00037 0.00000 -0.00134 -0.00135 2.00032 A53 2.08921 0.00097 0.00000 0.00383 0.00383 2.09305 A54 2.19222 -0.00060 0.00000 -0.00244 -0.00244 2.18978 A55 2.12666 -0.00119 0.00000 -0.00481 -0.00481 2.12186 A56 2.08050 0.00033 0.00000 0.00122 0.00122 2.08172 A57 2.07602 0.00086 0.00000 0.00359 0.00359 2.07961 A58 2.10802 -0.00057 0.00000 -0.00233 -0.00233 2.10570 A59 2.10336 0.00066 0.00000 0.00350 0.00350 2.10686 A60 2.07176 -0.00009 0.00000 -0.00117 -0.00117 2.07060 A61 2.09204 -0.00059 0.00000 -0.00241 -0.00241 2.08963 A62 2.10237 -0.00028 0.00000 -0.00241 -0.00241 2.09996 A63 2.08878 0.00088 0.00000 0.00481 0.00481 2.09359 A64 2.09036 0.00137 0.00000 0.00566 0.00566 2.09602 A65 2.09443 -0.00052 0.00000 -0.00217 -0.00217 2.09226 A66 2.09839 -0.00085 0.00000 -0.00348 -0.00348 2.09491 A67 2.09342 -0.00095 0.00000 -0.00412 -0.00412 2.08930 A68 2.08817 0.00095 0.00000 0.00500 0.00500 2.09317 A69 2.10159 0.00000 0.00000 -0.00087 -0.00087 2.10072 A70 2.10650 -0.00012 0.00000 -0.00039 -0.00039 2.10611 A71 2.07281 0.00075 0.00000 0.00448 0.00448 2.07730 A72 2.10387 -0.00063 0.00000 -0.00409 -0.00409 2.09978 A73 3.13994 0.00008 0.00000 0.00422 0.00422 3.14415 A74 3.14127 0.00001 0.00000 0.00031 0.00031 3.14159 D1 -0.00311 -0.00011 0.00000 -0.00769 -0.00769 -0.01080 D2 3.09033 -0.00032 0.00000 -0.01662 -0.01665 3.07367 D3 -0.00454 0.00016 0.00000 0.00998 0.00996 0.00542 D4 3.12615 0.00011 0.00000 0.00550 0.00549 3.13164 D5 -2.90331 -0.00031 0.00000 0.00623 0.00623 -2.89708 D6 -0.81603 0.00010 0.00000 0.00809 0.00807 -0.80796 D7 1.24700 0.00070 0.00000 0.01513 0.01515 1.26215 D8 0.00335 -0.00008 0.00000 -0.00257 -0.00256 0.00079 D9 3.13754 -0.00005 0.00000 -0.00186 -0.00186 3.13568 D10 -0.00673 0.00004 0.00000 0.00166 0.00167 -0.00507 D11 3.13296 0.00014 0.00000 0.00511 0.00512 3.13808 D12 -0.00553 -0.00004 0.00000 -0.00111 -0.00112 -0.00665 D13 -3.09932 -0.00005 0.00000 -0.00398 -0.00399 -3.10331 D14 0.00134 0.00007 0.00000 0.00231 0.00230 0.00364 D15 -3.13298 0.00004 0.00000 0.00161 0.00161 -3.13137 D16 0.00817 -0.00001 0.00000 -0.00043 -0.00043 0.00774 D17 -3.13162 -0.00011 0.00000 -0.00372 -0.00371 -3.13533 D18 3.09637 0.00009 0.00000 0.00314 0.00313 3.09950 D19 -0.04342 -0.00000 0.00000 -0.00014 -0.00014 -0.04356 D20 1.77852 0.00005 0.00000 0.00289 0.00289 1.78141 D21 -0.33638 0.00005 0.00000 0.00084 0.00084 -0.33554 D22 -2.41344 -0.00002 0.00000 0.00081 0.00082 -2.41262 D23 -1.30465 -0.00001 0.00000 -0.00079 -0.00080 -1.30545 D24 2.86363 -0.00001 0.00000 -0.00284 -0.00284 2.86079 D25 0.78657 -0.00008 0.00000 -0.00287 -0.00286 0.78371 D26 0.01020 0.00003 0.00000 0.00308 0.00306 0.01327 D27 -3.08513 0.00019 0.00000 0.01148 0.01146 -3.07367 D28 -0.01407 0.00011 0.00000 0.00486 0.00484 -0.00923 D29 3.14031 0.00005 0.00000 0.00038 0.00036 3.14067 D30 1.14997 -0.00017 0.00000 -0.00671 -0.00672 1.14326 D31 -0.94699 -0.00047 0.00000 -0.01381 -0.01380 -0.96080 D32 -3.00573 0.00021 0.00000 -0.00186 -0.00187 -3.00760 D33 -3.04452 -0.00004 0.00000 -0.00358 -0.00359 -3.04811 D34 1.14170 -0.00034 0.00000 -0.01069 -0.01068 1.13102 D35 -0.91704 0.00035 0.00000 0.00127 0.00126 -0.91578 D36 -0.96003 0.00007 0.00000 -0.00300 -0.00300 -0.96303 D37 -3.05700 -0.00023 0.00000 -0.01010 -0.01009 -3.06708 D38 1.16745 0.00045 0.00000 0.00186 0.00185 1.16930 D39 -0.06868 0.00053 0.00000 0.06277 0.06277 -0.00591 D40 -3.14106 0.00050 0.00000 0.06097 0.06097 -3.08009 D41 1.96292 0.00074 0.00000 0.06663 0.06664 2.02956 D42 -1.10946 0.00072 0.00000 0.06484 0.06484 -1.04463 D43 -2.19360 -0.00062 0.00000 0.04958 0.04958 -2.14401 D44 1.01720 -0.00064 0.00000 0.04779 0.04778 1.06499 D45 0.10867 -0.00015 0.00000 0.00633 0.00631 0.11498 D46 -3.01261 -0.00037 0.00000 -0.00670 -0.00672 -3.01933 D47 -1.95082 0.00012 0.00000 0.00712 0.00715 -1.94367 D48 1.21108 -0.00010 0.00000 -0.00591 -0.00588 1.20521 D49 2.22706 0.00050 0.00000 0.01769 0.01767 2.24473 D50 -0.89422 0.00028 0.00000 0.00466 0.00465 -0.88958 D51 -3.10014 -0.00012 0.00000 -0.00672 -0.00673 -3.10687 D52 -0.04625 0.00032 0.00000 0.01176 0.01175 -0.03450 D53 -0.02612 -0.00002 0.00000 -0.00465 -0.00465 -0.03077 D54 3.02777 0.00041 0.00000 0.01383 0.01382 3.04159 D55 0.06673 -0.00003 0.00000 -0.00167 -0.00168 0.06505 D56 -3.12513 0.00012 0.00000 0.00260 0.00259 -3.12254 D57 -3.00631 -0.00005 0.00000 -0.00349 -0.00351 -3.00982 D58 0.08502 0.00009 0.00000 0.00078 0.00076 0.08578 D59 -3.13816 -0.00027 0.00000 -0.01178 -0.01173 3.13329 D60 -0.06996 0.00021 0.00000 0.00642 0.00644 -0.06352 D61 0.08781 -0.00064 0.00000 -0.02930 -0.02930 0.05851 D62 -3.12718 -0.00016 0.00000 -0.01110 -0.01113 -3.13831 D63 -3.11205 0.00044 0.00000 0.01634 0.01638 -3.09567 D64 0.11259 -0.00004 0.00000 -0.00179 -0.00177 0.11082 D65 0.10376 0.00002 0.00000 -0.00183 -0.00182 0.10194 D66 -2.95479 -0.00047 0.00000 -0.01997 -0.01997 -2.97476 D67 -0.04353 -0.00009 0.00000 -0.00285 -0.00285 -0.04638 D68 3.01105 0.00042 0.00000 0.01612 0.01615 3.02720 D69 3.03964 0.00026 0.00000 0.00800 0.00798 3.04761 D70 -0.05037 0.00008 0.00000 0.00351 0.00350 -0.04687 D71 0.08143 0.00007 0.00000 0.00226 0.00225 0.08368 D72 -3.11257 -0.00009 0.00000 -0.00718 -0.00718 -3.11974 D73 -3.08006 0.00028 0.00000 0.01501 0.01501 -3.06505 D74 0.00913 0.00012 0.00000 0.00557 0.00558 0.01471 D75 0.01157 -0.00018 0.00000 -0.01073 -0.01074 0.00083 D76 3.13950 -0.00010 0.00000 -0.00590 -0.00591 3.13359 D77 -3.11809 -0.00011 0.00000 -0.00579 -0.00579 -3.12388 D78 0.00984 -0.00003 0.00000 -0.00095 -0.00096 0.00888 D79 -3.04800 0.00000 0.00000 -0.00021 -0.00021 -3.04820 D80 0.09275 0.00001 0.00000 -0.00005 -0.00004 0.09270 D81 0.10789 -0.00007 0.00000 -0.00523 -0.00523 0.10266 D82 -3.03455 -0.00007 0.00000 -0.00507 -0.00507 -3.03962 D83 -3.13788 -0.00001 0.00000 -0.00064 -0.00064 -3.13852 D84 0.01307 -0.00005 0.00000 -0.00212 -0.00212 0.01095 D85 0.00456 -0.00002 0.00000 -0.00080 -0.00080 0.00376 D86 -3.12768 -0.00005 0.00000 -0.00228 -0.00228 -3.12996 D87 3.13804 0.00002 0.00000 0.00107 0.00107 3.13912 D88 -0.00299 0.00003 0.00000 0.00127 0.00127 -0.00172 D89 -0.00437 0.00003 0.00000 0.00123 0.00123 -0.00314 D90 3.13778 0.00003 0.00000 0.00142 0.00142 3.13921 D91 -0.00149 -0.00000 0.00000 -0.00014 -0.00014 -0.00163 D92 -3.13986 -0.00001 0.00000 -0.00055 -0.00054 -3.14040 D93 3.13092 0.00003 0.00000 0.00134 0.00134 3.13225 D94 -0.00745 0.00002 0.00000 0.00093 0.00093 -0.00652 D95 -0.00183 0.00001 0.00000 0.00067 0.00067 -0.00116 D96 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D97 3.13657 0.00002 0.00000 0.00106 0.00106 3.13763 D98 -0.00327 0.00001 0.00000 0.00044 0.00044 -0.00283 D99 0.00201 -0.00001 0.00000 -0.00025 -0.00025 0.00177 D100 -3.14033 -0.00001 0.00000 -0.00055 -0.00055 -3.14088 D101 -3.14134 0.00001 0.00000 0.00038 0.00038 -3.14096 D102 -0.00050 0.00000 0.00000 0.00008 0.00008 -0.00042 D103 0.00112 -0.00002 0.00000 -0.00071 -0.00071 0.00041 D104 -3.14105 -0.00002 0.00000 -0.00091 -0.00091 3.14123 D105 -3.13972 -0.00001 0.00000 -0.00041 -0.00041 -3.14013 D106 0.00130 -0.00001 0.00000 -0.00061 -0.00061 0.00069 Item Value Threshold Converged? Maximum Force 0.007314 0.000002 NO RMS Force 0.001177 0.000001 NO Maximum Displacement 0.181624 0.000006 NO RMS Displacement 0.035192 0.000004 NO Predicted change in Energy=-6.161199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194667 5.339277 7.728271 2 9 0 -0.374555 7.429921 1.504056 3 9 0 3.053817 10.150431 4.738159 4 8 0 2.723137 5.920509 5.036023 5 1 0 1.773790 5.740103 5.002407 6 7 0 5.133161 6.108083 1.609870 7 7 0 4.910489 8.156800 2.533215 8 7 0 4.745449 7.195056 3.468342 9 7 0 1.874749 7.712277 8.747299 10 7 0 -0.115576 9.167317 15.935070 11 6 0 5.142646 7.456149 1.439564 12 6 0 4.876151 5.982249 2.897691 13 6 0 4.419877 7.533040 4.829044 14 6 0 2.922556 7.312553 5.142875 15 6 0 2.028787 8.105358 4.123976 16 6 0 1.181213 7.408936 3.258429 17 6 0 0.426664 8.115721 2.333797 18 6 0 0.436881 9.515239 2.296556 19 6 0 1.315565 10.167802 3.128209 20 6 0 2.115787 9.493750 4.003211 21 6 0 2.564535 7.830117 6.475405 22 6 0 2.200444 7.107512 7.599938 23 6 0 1.763122 5.491335 9.356811 24 6 0 1.635816 6.831238 9.731656 25 6 0 1.263261 7.311028 11.071462 26 6 0 1.114130 6.430254 12.150907 27 6 0 0.759214 6.902448 13.403517 28 6 0 0.548803 8.274704 13.594922 29 6 0 0.698544 9.164856 12.522821 30 6 0 1.052898 8.682138 11.274666 31 6 0 0.182406 8.765505 14.886250 32 1 0 5.330999 7.934257 0.487559 33 1 0 4.777675 5.062171 3.455480 34 1 0 1.139601 6.326247 3.242180 35 1 0 -0.284744 10.030741 1.664328 36 1 0 2.576246 8.907062 6.608449 37 1 0 1.607484 4.610046 9.964002 38 1 0 1.281247 5.365811 12.024690 39 1 0 0.646325 6.216080 14.235556 40 1 0 0.535682 10.226566 12.674102 41 1 0 1.171052 9.361954 10.438481 42 1 0 4.684496 8.577629 4.981625 43 1 0 5.000510 6.905729 5.510126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.050713 0.000000 3 F 5.729408 5.441905 0.000000 4 O 2.804516 4.934452 4.253271 0.000000 5 H 2.787137 4.439519 4.599923 0.966921 0.000000 6 N 6.830860 5.665102 5.518192 4.193081 4.788538 7 N 6.504055 5.433158 3.504793 4.006189 4.666499 8 N 5.300699 5.488899 3.634322 2.858643 3.647054 9 N 2.602287 7.589707 4.838181 4.207584 4.233660 10 N 9.345730 14.537530 11.678287 11.721317 11.612003 11 C 7.260824 5.517640 4.743743 4.598558 5.194984 12 C 5.562218 5.622089 4.907338 3.035085 3.756741 13 C 4.262590 5.835473 2.953831 2.349898 3.201008 14 C 3.332854 4.911793 2.869595 1.410309 1.952433 15 C 4.546391 3.618874 2.368593 2.467290 2.535961 16 C 5.028923 2.344926 3.634838 2.784383 2.485480 17 C 6.319401 1.341917 4.101578 4.170704 3.818349 18 C 7.073331 2.373823 3.635004 5.064952 4.833282 19 C 6.726668 3.604215 2.369338 4.864208 4.829815 20 C 5.580497 4.087415 1.360618 3.768770 3.899387 21 C 2.812608 5.789017 2.939605 2.396576 2.676408 22 C 1.772895 6.625281 4.263494 2.873298 2.966312 23 C 1.691595 8.366214 6.686181 4.446911 4.361517 24 C 2.559651 8.490784 6.161394 4.905166 4.855451 25 C 3.991522 9.707308 7.167917 6.363277 6.289823 26 C 4.681613 10.796803 8.517684 7.312340 7.211970 27 C 6.059079 11.964983 9.534308 8.650789 8.541607 28 C 6.763371 12.155463 9.393386 9.139185 9.041908 29 C 6.313569 11.206013 8.192657 8.406956 8.333169 30 C 5.005524 9.953416 6.991815 7.024027 6.965377 31 C 8.186873 13.460204 10.637047 10.562967 10.458294 32 H 8.306529 5.817299 5.307032 5.616463 6.152391 33 H 5.000547 5.996646 5.523345 2.730565 3.446143 34 H 4.712992 2.555746 4.530625 2.426950 1.960653 35 H 8.057836 2.607300 4.539687 6.108166 5.812909 36 H 3.758816 6.078157 2.296089 3.378402 3.640458 37 H 2.423850 9.135144 7.752237 5.219862 5.091375 38 H 4.392523 10.848317 8.895400 7.157388 7.049479 39 H 6.746177 12.829914 10.558205 9.435672 9.313902 40 H 7.148362 11.550744 8.326223 9.036998 8.973080 41 H 4.957313 9.270684 6.054764 6.590831 6.559877 42 H 4.922422 6.245375 2.278618 3.303055 4.064996 43 H 3.904701 6.724187 3.861818 2.526233 3.468167 6 7 8 9 10 6 N 0.000000 7 N 2.258182 0.000000 8 N 2.187635 1.351537 0.000000 9 N 8.008344 6.930235 6.031238 0.000000 10 N 15.560190 14.348944 13.525483 7.598855 0.000000 11 C 1.358814 1.319425 2.083717 8.009229 15.514403 12 C 1.319232 2.205151 1.346709 6.798479 14.319052 13 C 3.591985 2.429117 1.439355 4.675738 12.107229 14 C 4.338161 3.387470 2.478065 3.774858 11.364061 15 C 4.466204 3.292017 2.939177 4.642559 12.051058 16 C 4.475250 3.872046 3.576813 5.540821 12.863545 17 C 5.167765 4.488446 4.559246 6.587315 13.652637 18 C 5.842542 4.681296 5.031908 6.850564 13.654132 19 C 5.775873 4.161926 4.551595 6.157635 12.925356 20 C 5.127901 3.429094 3.533441 5.073275 12.143097 21 C 5.765126 4.599031 3.768570 2.377224 9.922518 22 C 6.743931 5.840979 4.853329 1.337257 8.892760 23 C 8.470692 7.973210 6.816964 2.305764 7.766328 24 C 8.872304 8.018612 7.002234 1.342489 6.856164 25 C 10.292955 9.323050 8.363404 2.436525 5.385321 26 C 11.285826 10.483001 9.442370 3.715733 4.829449 27 C 12.603672 11.703416 10.709033 4.855987 3.507656 28 C 13.013533 11.891155 11.014767 5.057065 2.591226 29 C 12.169724 10.888016 10.111437 4.212839 3.508025 30 C 10.801971 9.569219 8.762707 2.829073 4.829089 31 C 14.416453 13.240950 12.395818 6.454458 1.162011 32 H 2.152588 2.100253 3.126397 8.956464 16.425932 33 H 2.150948 3.231863 2.133166 6.591919 14.019141 34 H 4.319787 4.251253 3.715928 5.724322 13.067387 35 H 6.689088 5.590802 6.049663 7.759327 14.297839 36 H 6.273587 4.755956 4.182904 2.548389 9.710793 37 H 9.190540 8.871634 7.663073 3.342997 7.706576 38 H 11.129092 10.537985 9.410522 4.074241 5.629710 39 H 13.399676 12.605327 11.562617 5.819674 3.489792 40 H 12.669489 11.236568 10.566845 4.851241 3.489993 41 H 10.209326 8.827741 8.127398 2.465100 5.648521 42 H 4.203413 2.494570 2.050670 4.777428 11.973571 43 H 3.983194 3.230369 2.077896 4.571672 11.830831 11 12 13 14 15 11 C 0.000000 12 C 2.090343 0.000000 13 C 3.466538 2.518583 0.000000 14 C 4.320177 3.259922 1.545663 0.000000 15 C 4.162170 3.757505 2.557729 1.570196 0.000000 16 C 4.359295 3.977202 3.601552 2.567625 1.397340 17 C 4.845119 4.966650 4.744631 3.842587 2.402425 18 C 5.207544 5.705304 5.119264 4.374007 2.803818 19 C 4.985092 5.499979 4.412660 3.846264 2.398732 20 C 4.459370 4.601350 3.136114 2.589851 1.396347 21 C 5.669763 4.643083 2.498210 1.473665 2.427345 22 C 6.835811 5.526006 3.575585 2.569173 3.620425 23 C 8.829749 7.186944 5.632723 4.734805 5.855446 24 C 9.024808 7.610757 5.681472 4.790018 5.764016 25 C 10.384804 9.034885 6.998664 6.156412 7.034526 26 C 11.489747 9.998776 8.108870 7.291185 8.250709 27 C 12.753715 11.321144 9.344500 8.549061 9.442917 28 C 13.020221 11.764864 9.611237 8.831621 9.587379 29 C 12.062683 10.964694 8.700882 7.927223 8.569287 30 C 10.721862 9.595851 7.362269 6.555169 7.239986 31 C 14.392073 13.172065 10.982828 10.225109 10.939445 32 H 1.081840 3.134639 4.454168 5.278170 4.915019 33 H 3.150912 1.080448 2.849542 3.369419 4.155028 34 H 4.533264 3.768131 3.838580 2.786462 2.175650 35 H 6.011290 6.674302 6.195756 5.456703 3.887080 36 H 5.950541 5.254885 2.907438 2.193239 2.667404 37 H 9.657314 7.905685 6.543793 5.681217 6.819135 38 H 11.459704 9.828807 8.144029 7.337785 8.395548 39 H 13.619548 12.103441 10.220398 9.437178 10.379047 40 H 12.454485 11.507915 9.158984 8.420691 8.934962 41 H 10.019289 9.056139 6.735396 5.942327 6.495207 42 H 3.743503 3.333992 1.088333 2.175052 2.830440 43 H 4.110066 2.773643 1.092944 2.149016 3.491655 16 17 18 19 20 16 C 0.000000 17 C 1.387023 0.000000 18 C 2.432231 1.400051 0.000000 19 C 2.765204 2.373241 1.374616 0.000000 20 C 2.403035 2.745732 2.394130 1.363939 0.000000 21 C 3.527026 4.669580 4.982904 4.269476 3.013435 22 C 4.469720 5.647568 6.085489 5.490424 4.317146 23 C 6.419195 7.615526 8.233949 7.801611 6.693633 24 C 6.514834 7.605278 7.995125 7.405453 6.335173 25 C 7.814077 8.814432 9.085177 8.441514 7.446560 26 C 8.946423 9.984441 10.348142 9.768261 8.762036 27 C 10.166486 11.140975 11.414691 10.796019 9.844841 28 C 10.391948 11.262909 11.366817 10.664137 9.795021 29 C 9.441673 10.246503 10.235612 9.468123 8.642946 30 C 8.117731 8.980653 9.037699 8.284984 7.393410 31 C 11.749218 12.571633 12.614565 11.895462 11.077402 32 H 5.017411 5.243475 5.452006 5.299573 5.012925 33 H 4.298915 5.432645 6.325773 6.177441 5.198513 34 H 1.083610 2.129708 3.399661 3.847272 3.400762 35 H 3.400596 2.149789 1.089126 2.173182 3.394301 36 H 3.925957 4.849698 4.851720 3.910352 2.709888 37 H 7.278750 8.479629 9.177198 8.814870 7.722691 38 H 9.001761 10.109685 10.609775 10.109782 9.059827 39 H 11.054697 12.054408 12.388223 11.808351 10.844507 40 H 9.849399 10.554121 10.402366 9.577879 8.844101 41 H 7.440936 8.233657 8.176396 7.355974 6.505582 42 H 4.075321 5.035225 5.111844 4.160950 2.897385 43 H 4.462106 5.698527 6.161436 5.467493 4.158157 21 22 23 24 25 21 C 0.000000 22 C 1.385386 0.000000 23 C 3.796664 2.426907 0.000000 24 C 3.530361 2.222465 1.397160 0.000000 25 C 4.804842 3.601556 2.549740 1.471080 0.000000 26 C 6.022841 4.727587 3.018234 2.507134 1.401144 27 C 7.219314 5.983371 4.401693 3.775721 2.420637 28 C 7.412715 6.326933 5.213760 4.264975 2.794096 29 C 6.467974 5.542846 4.965048 3.756974 2.421162 30 C 5.103321 4.159319 3.789962 2.479214 1.401959 31 C 8.791575 7.740269 6.617670 5.694175 4.223311 32 H 6.596854 7.814719 9.867180 10.016205 11.355788 33 H 4.656121 5.291698 6.640588 7.238181 8.683988 34 H 3.840027 4.552562 6.202787 6.527982 7.891942 35 H 6.008960 7.067737 9.163747 8.888597 9.913997 36 H 1.085195 2.088698 4.458907 3.866248 4.918306 37 H 4.843047 3.489661 1.081469 2.233491 2.939432 38 H 6.205981 4.843230 2.713953 2.744304 2.166296 39 H 8.155035 6.873235 5.057138 4.652164 3.404558 40 H 6.948601 6.184422 5.910452 4.625639 3.405612 41 H 4.471497 3.768220 4.062296 2.668357 2.148364 42 H 2.698961 3.897092 6.099335 5.908225 7.098961 43 H 2.778530 3.499771 5.222850 5.398891 6.712656 26 27 28 29 30 26 C 0.000000 27 C 1.384905 0.000000 28 C 2.409723 1.401426 0.000000 29 C 2.790892 2.428538 1.401496 0.000000 30 C 2.417132 2.790261 2.409087 1.384368 0.000000 31 C 3.715320 2.449936 1.429217 2.451872 3.715945 32 H 12.493107 13.740009 13.956657 12.954596 11.628549 33 H 9.534342 10.885683 11.446048 10.755836 9.387108 34 H 8.909371 10.184767 10.551056 9.715067 8.371295 35 H 11.175361 12.193631 12.087909 10.937252 9.796255 36 H 6.244294 7.313893 7.302137 6.210638 4.913731 37 H 2.887752 4.219589 5.266317 5.302831 4.313622 38 H 1.084850 2.129539 3.385817 3.875619 3.407742 39 H 2.147201 1.084497 2.158207 3.410494 3.874741 40 H 3.875605 3.410539 2.158205 1.084730 2.147369 41 H 3.395660 3.874303 3.395943 2.146296 1.084120 42 H 8.292005 9.441522 9.559530 8.549988 7.266484 43 H 7.709085 8.960704 9.330364 8.531615 7.208965 31 32 33 34 35 31 C 0.000000 32 H 15.314088 0.000000 33 H 12.864435 4.166965 0.000000 34 H 11.935266 5.267016 3.857326 0.000000 35 H 13.290533 6.108732 7.315941 4.271025 0.000000 36 H 8.618149 6.782353 5.437894 4.478429 5.821705 37 H 6.597516 10.710645 7.253646 6.953211 10.092029 38 H 4.577543 12.494111 9.260053 8.836005 11.469569 39 H 2.671740 14.625517 11.602138 11.004989 13.170205 40 H 2.674528 13.295172 11.386329 10.224401 11.042037 41 H 4.595196 10.879537 8.958692 7.810458 8.919214 42 H 10.881439 4.585687 3.833567 4.545401 6.148930 43 H 10.704419 5.137439 2.769464 4.515086 7.244983 36 37 38 39 40 36 H 0.000000 37 H 5.537380 0.000000 38 H 6.599481 2.219020 0.000000 39 H 8.314971 4.663620 2.452348 0.000000 40 H 6.534305 6.327614 4.960297 4.305157 0.000000 41 H 4.104953 4.795439 4.300856 4.958795 2.479769 42 H 2.683245 7.073457 8.455924 10.369136 8.894148 43 H 3.329970 6.051428 7.657924 9.775871 9.071119 41 42 43 41 H 0.000000 42 H 6.537334 0.000000 43 H 6.707195 1.781692 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3164656 0.0583931 0.0553318 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.9607835812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.040857 0.016023 -0.009071 Rot= 0.999999 -0.000215 -0.000098 0.001396 Ang= -0.16 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1897 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2510 1722. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09809952 A.U. after 13 cycles NFock= 13 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 -0.000106906 0.001426705 0.001742979 2 9 -0.001172693 -0.000812243 -0.000874229 3 9 0.001170004 0.001456825 0.002343818 4 8 -0.000063006 0.001959524 0.001120340 5 1 0.000643488 -0.000019742 0.000223381 6 7 0.000432385 -0.000995867 -0.000969487 7 7 0.000133798 0.001356832 0.000985444 8 7 0.000205962 0.000337637 -0.002493976 9 7 -0.000549936 -0.000898627 0.001995921 10 7 -0.000010536 -0.000101465 0.000066626 11 6 -0.000599718 -0.001427011 0.002036872 12 6 0.000005979 0.000650324 0.000082207 13 6 0.000839888 0.000131834 0.001141086 14 6 -0.000945889 -0.002079649 -0.002359928 15 6 0.002007108 0.000144459 0.002164159 16 6 -0.000318198 -0.000137757 -0.000410772 17 6 0.001039119 0.002312921 0.000579055 18 6 -0.000399193 -0.004662101 -0.000020753 19 6 0.001370573 0.006689460 0.000624218 20 6 -0.004041303 -0.005201419 -0.002539787 21 6 -0.000108929 0.000183965 0.000274368 22 6 0.000230451 -0.001048643 -0.002210819 23 6 0.000112584 -0.001858792 -0.002504739 24 6 0.000314980 0.003109301 0.000181528 25 6 -0.000104412 -0.000016870 0.000286832 26 6 0.000136506 -0.000190806 -0.000535956 27 6 -0.000164712 0.000443981 0.000523135 28 6 0.000141358 -0.000605771 -0.000344988 29 6 -0.000155233 0.000281410 0.000431268 30 6 0.000226528 -0.000594494 -0.000468923 31 6 -0.000034392 0.000338120 0.000090241 32 1 -0.000092297 -0.000049637 0.000196457 33 1 0.000006496 0.000005574 -0.000197058 34 1 -0.000493646 0.000189995 -0.000308566 35 1 -0.000068621 -0.000045157 -0.000173400 36 1 0.000315054 0.000386460 -0.000346995 37 1 0.000029705 -0.000026089 0.000060761 38 1 -0.000050423 0.000076956 0.000055295 39 1 0.000004752 0.000036644 -0.000037743 40 1 0.000017882 -0.000092995 -0.000016797 41 1 -0.000023558 0.000073816 0.000012516 42 1 0.000018550 -0.000546599 -0.000159050 43 1 0.000100454 -0.000181006 -0.000244542 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689460 RMS 0.001313913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003878721 RMS 0.000692226 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= -6.04D-04 DEPred=-6.16D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1945D-01 Trust test= 9.80D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00394 0.01119 0.01147 0.01196 Eigenvalues --- 0.01336 0.01541 0.01553 0.01611 0.01692 Eigenvalues --- 0.01699 0.01718 0.01795 0.01833 0.01941 Eigenvalues --- 0.02000 0.02055 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02162 0.02181 0.02181 0.02187 Eigenvalues --- 0.02212 0.02215 0.02227 0.02247 0.02257 Eigenvalues --- 0.02260 0.02320 0.02434 0.02465 0.02486 Eigenvalues --- 0.02530 0.02577 0.04321 0.05479 0.05552 Eigenvalues --- 0.06587 0.07713 0.09394 0.12409 0.12871 Eigenvalues --- 0.15975 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16096 Eigenvalues --- 0.16548 0.17278 0.18573 0.22002 0.22024 Eigenvalues --- 0.22106 0.22972 0.23466 0.23570 0.23661 Eigenvalues --- 0.23817 0.24077 0.24562 0.24954 0.24964 Eigenvalues --- 0.24970 0.24980 0.24986 0.24999 0.24999 Eigenvalues --- 0.25000 0.26013 0.27545 0.27802 0.28665 Eigenvalues --- 0.34223 0.34394 0.34947 0.34973 0.35289 Eigenvalues --- 0.35311 0.35363 0.35379 0.35418 0.35449 Eigenvalues --- 0.35525 0.35606 0.35790 0.35802 0.35878 Eigenvalues --- 0.39852 0.41017 0.41699 0.42449 0.42553 Eigenvalues --- 0.43021 0.44094 0.44398 0.45497 0.45577 Eigenvalues --- 0.46442 0.46697 0.46758 0.46997 0.47585 Eigenvalues --- 0.48307 0.48818 0.51704 0.52003 0.52600 Eigenvalues --- 0.53602 0.54062 0.54161 0.55890 0.57284 Eigenvalues --- 0.59512 0.63004 1.26742 RFO step: Lambda=-1.90679529D-03 EMin= 2.29501831D-03 Quartic linear search produced a step of 0.00374. Iteration 1 RMS(Cart)= 0.09999096 RMS(Int)= 0.00546249 Iteration 2 RMS(Cart)= 0.00954232 RMS(Int)= 0.00008477 Iteration 3 RMS(Cart)= 0.00007829 RMS(Int)= 0.00007531 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35029 -0.00115 -0.00002 -0.01372 -0.01374 3.33655 R2 3.19665 -0.00170 -0.00005 -0.02768 -0.02774 3.16891 R3 2.53586 0.00165 0.00002 0.01416 0.01418 2.55004 R4 2.57120 0.00278 0.00003 0.01910 0.01913 2.59032 R5 1.82722 -0.00064 -0.00002 -0.00976 -0.00977 1.81744 R6 2.66510 -0.00210 -0.00001 -0.00907 -0.00908 2.65602 R7 2.56779 -0.00012 0.00000 0.00100 0.00100 2.56879 R8 2.49299 -0.00063 0.00002 0.00982 0.00985 2.50283 R9 2.55403 -0.00133 0.00001 0.00039 0.00040 2.55443 R10 2.49335 0.00019 0.00000 0.00158 0.00159 2.49494 R11 2.54491 0.00006 -0.00002 -0.00845 -0.00847 2.53644 R12 2.71999 0.00039 0.00001 0.00695 0.00697 2.72695 R13 2.52705 0.00146 0.00001 0.00632 0.00633 2.53338 R14 2.53694 -0.00117 -0.00002 -0.00950 -0.00951 2.52743 R15 2.19588 0.00003 0.00000 0.00128 0.00128 2.19716 R16 2.04438 -0.00021 0.00000 -0.00031 -0.00031 2.04407 R17 2.04175 -0.00011 -0.00000 -0.00191 -0.00191 2.03984 R18 2.92088 0.00085 0.00000 0.00404 0.00404 2.92492 R19 2.05665 -0.00054 -0.00000 -0.00355 -0.00355 2.05310 R20 2.06537 0.00001 -0.00001 -0.00486 -0.00487 2.06050 R21 2.96724 -0.00042 0.00000 -0.00023 -0.00023 2.96701 R22 2.78482 -0.00040 -0.00000 -0.00191 -0.00191 2.78292 R23 2.64059 0.00059 -0.00001 -0.00154 -0.00163 2.63896 R24 2.63871 -0.00048 0.00001 0.00153 0.00161 2.64033 R25 2.62109 -0.00022 -0.00000 -0.00203 -0.00218 2.61892 R26 2.04773 -0.00017 -0.00000 -0.00150 -0.00150 2.04623 R27 2.64571 -0.00142 0.00000 -0.00143 -0.00149 2.64422 R28 2.59765 0.00253 0.00004 0.02172 0.02183 2.61948 R29 2.05815 0.00012 0.00000 0.00130 0.00130 2.05945 R30 2.57747 0.00141 0.00001 0.00946 0.00961 2.58708 R31 2.61800 -0.00073 -0.00001 -0.00805 -0.00807 2.60994 R32 2.05072 0.00034 0.00000 0.00197 0.00197 2.05269 R33 2.64025 0.00174 0.00003 0.01632 0.01634 2.65659 R34 2.04368 0.00005 -0.00000 -0.00050 -0.00050 2.04318 R35 2.77994 -0.00005 -0.00000 -0.00032 -0.00032 2.77962 R36 2.64778 -0.00006 0.00000 0.00177 0.00178 2.64955 R37 2.64932 -0.00039 0.00001 0.00218 0.00218 2.65150 R38 2.61709 0.00044 -0.00000 -0.00029 -0.00030 2.61680 R39 2.05007 -0.00009 -0.00001 -0.00338 -0.00338 2.04669 R40 2.64831 -0.00036 0.00000 0.00134 0.00135 2.64966 R41 2.04940 -0.00005 -0.00000 -0.00227 -0.00227 2.04713 R42 2.64844 -0.00008 0.00000 0.00183 0.00184 2.65028 R43 2.70083 0.00023 -0.00001 -0.00176 -0.00177 2.69906 R44 2.61608 0.00035 -0.00001 -0.00183 -0.00183 2.61424 R45 2.04984 -0.00010 -0.00000 -0.00203 -0.00203 2.04781 R46 2.04869 0.00003 -0.00000 -0.00170 -0.00171 2.04698 A1 1.55166 0.00053 -0.00000 0.00033 0.00032 1.55198 A2 1.90247 0.00023 0.00005 0.02596 0.02602 1.92849 A3 1.79091 -0.00146 0.00002 0.00347 0.00350 1.79440 A4 1.78965 -0.00158 0.00003 0.00517 0.00521 1.79486 A5 1.91326 0.00092 -0.00001 0.00140 0.00138 1.91464 A6 2.11136 -0.00020 0.00002 0.00926 0.00927 2.12063 A7 2.25752 -0.00072 -0.00002 -0.01024 -0.01027 2.24724 A8 1.95591 0.00015 -0.00002 -0.00731 -0.00730 1.94861 A9 2.00613 0.00176 -0.00004 -0.00740 -0.00744 1.99869 A10 2.15310 -0.00083 0.00002 0.00444 0.00446 2.15756 A11 2.12393 -0.00093 0.00002 0.00294 0.00296 2.12689 A12 1.92480 0.00036 -0.00001 -0.00262 -0.00263 1.92216 A13 2.21799 -0.00035 0.00002 0.00543 0.00544 2.22343 A14 2.14040 -0.00001 -0.00001 -0.00282 -0.00283 2.13757 A15 1.95796 -0.00002 -0.00002 -0.01127 -0.01130 1.94666 A16 1.87855 -0.00003 0.00002 0.00800 0.00805 1.88660 A17 1.91152 -0.00024 -0.00000 -0.00536 -0.00538 1.90614 A18 1.92196 0.00019 0.00001 0.00699 0.00701 1.92897 A19 1.88204 0.00008 0.00001 0.00363 0.00358 1.88562 A20 1.91172 0.00002 -0.00001 -0.00206 -0.00208 1.90964 A21 1.83630 -0.00092 0.00000 -0.00164 -0.00169 1.83461 A22 1.94843 0.00073 0.00002 0.01891 0.01891 1.96734 A23 1.96147 0.00031 0.00003 0.01307 0.01312 1.97459 A24 1.92584 0.00134 -0.00001 0.00794 0.00764 1.93348 A25 1.94856 0.00010 -0.00005 -0.02254 -0.02260 1.92596 A26 1.84537 -0.00146 -0.00001 -0.01519 -0.01529 1.83008 A27 2.08928 0.00126 -0.00001 0.00299 0.00285 2.09213 A28 2.12080 -0.00036 0.00002 0.00736 0.00724 2.12804 A29 2.07119 -0.00088 -0.00001 -0.00868 -0.00878 2.06241 A30 2.08167 -0.00025 -0.00002 -0.01089 -0.01119 2.07048 A31 2.13004 0.00071 0.00000 0.00524 0.00525 2.13529 A32 2.06946 -0.00046 0.00002 0.00711 0.00715 2.07660 A33 2.06756 -0.00027 -0.00002 -0.00796 -0.00796 2.05960 A34 2.09298 -0.00035 0.00001 0.00115 0.00117 2.09415 A35 2.12133 0.00061 0.00001 0.00784 0.00761 2.12893 A36 2.05230 0.00163 0.00005 0.02871 0.02875 2.08106 A37 2.07572 -0.00094 -0.00002 -0.01579 -0.01590 2.05982 A38 2.15320 -0.00070 -0.00002 -0.01173 -0.01185 2.14136 A39 2.12769 -0.00388 -0.00010 -0.06234 -0.06204 2.06565 A40 2.06704 -0.00141 -0.00003 -0.02068 -0.02109 2.04595 A41 2.10888 -0.00135 -0.00004 -0.02492 -0.02533 2.08354 A42 2.10634 0.00279 0.00008 0.04723 0.04733 2.15367 A43 2.23272 -0.00059 0.00001 -0.00054 -0.00057 2.23215 A44 2.04516 -0.00018 -0.00001 -0.00449 -0.00453 2.04063 A45 2.00529 0.00077 0.00000 0.00512 0.00509 2.01037 A46 1.96942 -0.00029 0.00002 0.00642 0.00642 1.97584 A47 2.18932 -0.00045 0.00000 -0.00095 -0.00098 2.18834 A48 2.12300 0.00074 -0.00002 -0.00614 -0.00620 2.11681 A49 1.94738 0.00012 0.00001 0.00498 0.00498 1.95236 A50 2.09900 -0.00003 -0.00001 -0.00631 -0.00632 2.09268 A51 2.23669 -0.00008 0.00000 0.00140 0.00140 2.23809 A52 2.00032 -0.00051 -0.00001 -0.00441 -0.00440 1.99592 A53 2.09305 0.00061 0.00001 0.00896 0.00897 2.10202 A54 2.18978 -0.00010 -0.00001 -0.00455 -0.00456 2.18522 A55 2.12186 0.00011 -0.00002 -0.00756 -0.00757 2.11428 A56 2.08172 -0.00017 0.00000 0.00132 0.00133 2.08305 A57 2.07961 0.00005 0.00001 0.00623 0.00624 2.08585 A58 2.10570 -0.00004 -0.00001 -0.00406 -0.00407 2.10162 A59 2.10686 0.00008 0.00001 0.00628 0.00630 2.11316 A60 2.07060 -0.00003 -0.00000 -0.00220 -0.00221 2.06839 A61 2.08963 -0.00004 -0.00001 -0.00418 -0.00418 2.08545 A62 2.09996 0.00002 -0.00001 -0.00389 -0.00390 2.09606 A63 2.09359 0.00002 0.00002 0.00807 0.00809 2.10168 A64 2.09602 0.00007 0.00002 0.00976 0.00979 2.10580 A65 2.09226 0.00006 -0.00001 -0.00339 -0.00340 2.08886 A66 2.09491 -0.00013 -0.00001 -0.00637 -0.00638 2.08853 A67 2.08930 -0.00004 -0.00002 -0.00708 -0.00709 2.08221 A68 2.09317 0.00002 0.00002 0.00845 0.00847 2.10164 A69 2.10072 0.00001 -0.00000 -0.00138 -0.00138 2.09934 A70 2.10611 0.00000 -0.00000 -0.00067 -0.00067 2.10543 A71 2.07730 0.00007 0.00002 0.00795 0.00796 2.08526 A72 2.09978 -0.00007 -0.00002 -0.00727 -0.00729 2.09249 A73 3.14415 -0.00026 0.00002 -0.00844 -0.00843 3.13573 A74 3.14159 -0.00002 0.00000 -0.00044 -0.00044 3.14115 D1 -0.01080 0.00020 -0.00003 0.00075 0.00074 -0.01007 D2 3.07367 0.00021 -0.00006 -0.01281 -0.01291 3.06076 D3 0.00542 -0.00023 0.00004 0.00101 0.00104 0.00646 D4 3.13164 -0.00002 0.00002 0.00596 0.00595 3.13759 D5 -2.89708 -0.00071 0.00002 -0.00612 -0.00610 -2.90318 D6 -0.80796 0.00075 0.00003 0.01262 0.01253 -0.79543 D7 1.26215 -0.00040 0.00006 0.01504 0.01521 1.27737 D8 0.00079 0.00012 -0.00001 0.00115 0.00115 0.00194 D9 3.13568 0.00004 -0.00001 -0.00164 -0.00165 3.13404 D10 -0.00507 -0.00006 0.00001 0.00066 0.00065 -0.00441 D11 3.13808 -0.00004 0.00002 0.00662 0.00664 -3.13846 D12 -0.00665 0.00009 -0.00000 0.00264 0.00266 -0.00399 D13 -3.10331 0.00004 -0.00001 -0.00594 -0.00602 -3.10932 D14 0.00364 -0.00013 0.00001 -0.00239 -0.00240 0.00125 D15 -3.13137 -0.00005 0.00001 0.00033 0.00034 -3.13104 D16 0.00774 -0.00001 -0.00000 -0.00219 -0.00219 0.00554 D17 -3.13533 -0.00003 -0.00001 -0.00783 -0.00782 3.14003 D18 3.09950 0.00007 0.00001 0.00801 0.00798 3.10749 D19 -0.04356 0.00005 -0.00000 0.00237 0.00235 -0.04121 D20 1.78141 0.00017 0.00001 0.01102 0.01100 1.79241 D21 -0.33554 -0.00003 0.00000 0.00394 0.00394 -0.33160 D22 -2.41262 0.00009 0.00000 0.00476 0.00479 -2.40783 D23 -1.30545 0.00006 -0.00000 0.00008 0.00004 -1.30540 D24 2.86079 -0.00014 -0.00001 -0.00700 -0.00701 2.85378 D25 0.78371 -0.00002 -0.00001 -0.00618 -0.00617 0.77754 D26 0.01327 -0.00011 0.00001 -0.00243 -0.00243 0.01083 D27 -3.07367 -0.00008 0.00004 0.01038 0.01042 -3.06325 D28 -0.00923 -0.00007 0.00002 0.00333 0.00334 -0.00589 D29 3.14067 0.00002 0.00000 0.00264 0.00263 -3.13989 D30 1.14326 0.00028 -0.00003 -0.00509 -0.00515 1.13811 D31 -0.96080 -0.00077 -0.00005 -0.03091 -0.03098 -0.99177 D32 -3.00760 0.00013 -0.00001 -0.00309 -0.00304 -3.01064 D33 -3.04811 0.00036 -0.00001 0.00238 0.00232 -3.04579 D34 1.13102 -0.00069 -0.00004 -0.02344 -0.02351 1.10751 D35 -0.91578 0.00020 0.00000 0.00438 0.00443 -0.91135 D36 -0.96303 0.00054 -0.00001 0.00610 0.00606 -0.95697 D37 -3.06708 -0.00051 -0.00004 -0.01972 -0.01977 -3.08685 D38 1.16930 0.00038 0.00001 0.00810 0.00817 1.17747 D39 -0.00591 -0.00076 0.00023 -0.14576 -0.14557 -0.15148 D40 -3.08009 -0.00113 0.00023 -0.17490 -0.17483 3.02826 D41 2.02956 -0.00060 0.00025 -0.13120 -0.13081 1.89874 D42 -1.04463 -0.00097 0.00024 -0.16034 -0.16007 -1.20470 D43 -2.14401 -0.00062 0.00019 -0.16300 -0.16274 -2.30676 D44 1.06499 -0.00099 0.00018 -0.19214 -0.19200 0.87299 D45 0.11498 -0.00055 0.00002 -0.01110 -0.01112 0.10386 D46 -3.01933 -0.00049 -0.00003 -0.02690 -0.02694 -3.04627 D47 -1.94367 0.00035 0.00003 -0.00249 -0.00230 -1.94597 D48 1.20521 0.00041 -0.00002 -0.01829 -0.01812 1.18708 D49 2.24473 -0.00043 0.00007 0.00984 0.00975 2.25448 D50 -0.88958 -0.00037 0.00002 -0.00596 -0.00607 -0.89565 D51 -3.10687 0.00004 -0.00003 -0.01471 -0.01482 -3.12169 D52 -0.03450 -0.00004 0.00004 0.01063 0.01063 -0.02387 D53 -0.03077 0.00041 -0.00002 0.01420 0.01395 -0.01683 D54 3.04159 0.00034 0.00005 0.03955 0.03940 3.08099 D55 0.06505 -0.00066 -0.00001 -0.02760 -0.02773 0.03731 D56 -3.12254 0.00014 0.00001 0.01194 0.01179 -3.11075 D57 -3.00982 -0.00111 -0.00001 -0.05688 -0.05694 -3.06675 D58 0.08578 -0.00031 0.00000 -0.01734 -0.01742 0.06836 D59 3.13329 0.00004 -0.00004 -0.01871 -0.01877 3.11452 D60 -0.06352 -0.00008 0.00002 0.00276 0.00265 -0.06088 D61 0.05851 0.00007 -0.00011 -0.04313 -0.04331 0.01520 D62 -3.13831 -0.00005 -0.00004 -0.02166 -0.02189 3.12299 D63 -3.09567 -0.00026 0.00006 0.00992 0.00991 -3.08576 D64 0.11082 -0.00013 -0.00001 -0.00926 -0.00929 0.10153 D65 0.10194 -0.00015 -0.00001 -0.01158 -0.01165 0.09029 D66 -2.97476 -0.00001 -0.00007 -0.03076 -0.03084 -3.00560 D67 -0.04638 0.00020 -0.00001 0.00733 0.00733 -0.03905 D68 3.02720 0.00006 0.00006 0.02737 0.02740 3.05460 D69 3.04761 0.00082 0.00003 0.04783 0.04769 3.09530 D70 -0.04687 -0.00000 0.00001 0.00716 0.00719 -0.03969 D71 0.08368 0.00002 0.00001 0.00451 0.00448 0.08816 D72 -3.11974 -0.00000 -0.00003 -0.00977 -0.00980 -3.12955 D73 -3.06505 -0.00004 0.00006 0.01997 0.02003 -3.04502 D74 0.01471 -0.00006 0.00002 0.00569 0.00575 0.02046 D75 0.00083 0.00023 -0.00004 -0.00265 -0.00270 -0.00186 D76 3.13359 0.00013 -0.00002 -0.00184 -0.00187 3.13172 D77 -3.12388 0.00000 -0.00002 -0.00800 -0.00804 -3.13191 D78 0.00888 -0.00009 -0.00000 -0.00719 -0.00721 0.00167 D79 -3.04820 -0.00010 -0.00000 -0.00681 -0.00681 -3.05501 D80 0.09270 -0.00009 -0.00000 -0.00619 -0.00619 0.08652 D81 0.10266 0.00001 -0.00002 -0.00759 -0.00761 0.09504 D82 -3.03962 0.00002 -0.00002 -0.00697 -0.00699 -3.04661 D83 -3.13852 -0.00000 -0.00000 -0.00103 -0.00103 -3.13955 D84 0.01095 -0.00001 -0.00001 -0.00372 -0.00373 0.00721 D85 0.00376 -0.00001 -0.00000 -0.00165 -0.00165 0.00211 D86 -3.12996 -0.00002 -0.00001 -0.00434 -0.00436 -3.13432 D87 3.13912 -0.00000 0.00000 0.00150 0.00150 3.14062 D88 -0.00172 0.00000 0.00000 0.00206 0.00206 0.00035 D89 -0.00314 0.00000 0.00000 0.00211 0.00211 -0.00103 D90 3.13921 0.00001 0.00001 0.00266 0.00267 -3.14130 D91 -0.00163 0.00001 -0.00000 0.00004 0.00004 -0.00159 D92 -3.14040 0.00000 -0.00000 -0.00082 -0.00081 -3.14122 D93 3.13225 0.00001 0.00001 0.00271 0.00271 3.13496 D94 -0.00652 0.00001 0.00000 0.00186 0.00186 -0.00466 D95 -0.00116 0.00000 0.00000 0.00116 0.00116 0.00001 D96 3.14157 0.00000 0.00000 0.00020 0.00020 -3.14142 D97 3.13763 0.00001 0.00000 0.00199 0.00200 3.13962 D98 -0.00283 0.00001 0.00000 0.00103 0.00103 -0.00180 D99 0.00177 -0.00001 -0.00000 -0.00071 -0.00071 0.00106 D100 -3.14088 -0.00000 -0.00000 -0.00096 -0.00096 3.14135 D101 -3.14096 -0.00001 0.00000 0.00025 0.00026 -3.14071 D102 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D103 0.00041 0.00000 -0.00000 -0.00094 -0.00094 -0.00053 D104 3.14123 -0.00000 -0.00000 -0.00149 -0.00149 3.13974 D105 -3.14013 -0.00000 -0.00000 -0.00069 -0.00069 -3.14083 D106 0.00069 -0.00001 -0.00000 -0.00125 -0.00125 -0.00056 Item Value Threshold Converged? Maximum Force 0.003879 0.000002 NO RMS Force 0.000692 0.000001 NO Maximum Displacement 0.649461 0.000006 NO RMS Displacement 0.104176 0.000004 NO Predicted change in Energy=-1.137687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.169080 5.346315 7.726500 2 9 0 -0.136921 7.498175 1.265390 3 9 0 2.710137 10.135960 5.073139 4 8 0 2.707743 5.895647 5.021636 5 1 0 1.771027 5.682536 4.975736 6 7 0 5.149280 6.050896 1.647500 7 7 0 4.915720 8.110669 2.532451 8 7 0 4.733645 7.165622 3.481639 9 7 0 1.862230 7.730263 8.727901 10 7 0 -0.052041 9.160352 15.942097 11 6 0 5.163127 7.395802 1.450392 12 6 0 4.871847 5.946085 2.938310 13 6 0 4.394671 7.516416 4.839729 14 6 0 2.891674 7.284994 5.128062 15 6 0 2.000120 8.093715 4.119974 16 6 0 1.284176 7.419131 3.128755 17 6 0 0.524311 8.160246 2.237693 18 6 0 0.398596 9.549492 2.347791 19 6 0 1.136369 10.221924 3.309558 20 6 0 1.929904 9.488817 4.150442 21 6 0 2.537213 7.815606 6.455286 22 6 0 2.173399 7.106093 7.582991 23 6 0 1.760322 5.510926 9.344480 24 6 0 1.633721 6.860345 9.717758 25 6 0 1.273617 7.338264 11.061445 26 6 0 1.131624 6.446706 12.134199 27 6 0 0.789755 6.912788 13.392540 28 6 0 0.587690 8.286401 13.588373 29 6 0 0.728502 9.188751 12.524017 30 6 0 1.069131 8.710422 11.271435 31 6 0 0.235160 8.771711 14.884592 32 1 0 5.367285 7.858918 0.494427 33 1 0 4.769051 5.039550 3.515205 34 1 0 1.333796 6.344173 3.008349 35 1 0 -0.314695 10.052318 1.695046 36 1 0 2.568630 8.894428 6.578047 37 1 0 1.618710 4.631172 9.956835 38 1 0 1.290060 5.383464 12.002169 39 1 0 0.681758 6.219389 14.217806 40 1 0 0.571201 10.249570 12.679669 41 1 0 1.178712 9.398697 10.442202 42 1 0 4.655856 8.559665 4.993990 43 1 0 4.969808 6.893584 5.525441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.189860 0.000000 3 F 5.502160 5.437150 0.000000 4 O 2.812155 4.976906 4.240626 0.000000 5 H 2.799678 4.550107 4.552406 0.961749 0.000000 6 N 6.806781 5.494046 5.862778 4.167733 4.756620 7 N 6.493368 5.244976 3.927021 3.997190 4.664179 8 N 5.282587 5.361415 3.930695 2.844065 3.634416 9 N 2.603876 7.729135 4.456861 4.221031 4.275540 10 N 9.326107 14.770774 11.256806 11.727368 11.648170 11 C 7.249431 5.304264 5.162356 4.586192 5.183597 12 C 5.530953 5.504126 5.175474 3.004353 3.719630 13 C 4.242174 5.771617 3.123163 2.346424 3.203923 14 C 3.321521 4.913051 2.857268 1.405504 1.961358 15 C 4.536936 3.615282 2.362924 2.478957 2.568773 16 C 5.120438 2.344759 3.632513 2.816123 2.581496 17 C 6.383610 1.349422 4.089136 4.200729 3.897464 18 C 7.052079 2.380393 3.621421 5.082538 4.872680 19 C 6.659387 3.635753 2.365239 4.910917 4.876985 20 C 5.477748 4.069146 1.370740 3.778212 3.897965 21 C 2.801589 5.846946 2.706340 2.402223 2.706676 22 C 1.765625 6.738204 3.970836 2.882923 2.997699 23 C 1.676913 8.533486 6.366902 4.442139 4.372126 24 C 2.558125 8.659361 5.784533 4.913016 4.888033 25 C 3.986423 9.898378 6.763912 6.373159 6.326508 26 C 4.659933 10.992989 8.121629 7.305913 7.227474 27 C 6.038243 12.176583 9.126288 8.647849 8.562652 28 C 6.745847 12.369408 8.968548 9.143266 9.075126 29 C 6.313140 11.417692 7.767861 8.428976 8.387905 30 C 5.009357 10.151110 6.568404 7.047552 7.021152 31 C 8.167720 13.683676 10.210352 10.567086 10.492250 32 H 8.297263 5.569632 5.762808 5.605641 6.144252 33 H 4.958726 5.930857 5.713115 2.692810 3.396282 34 H 4.894320 2.555902 4.531591 2.478353 2.121213 35 H 8.043261 2.596124 4.535209 6.122030 5.848774 36 H 3.750691 6.123223 1.956061 3.381487 3.676931 37 H 2.405978 9.318968 7.439381 5.209710 5.093125 38 H 4.365249 11.035701 8.521402 7.141428 7.049222 39 H 6.716504 13.041112 10.152772 9.422259 9.321512 40 H 7.150454 11.762541 7.902357 9.064597 9.035926 41 H 4.977717 9.463443 5.631666 6.632634 6.636486 42 H 4.896558 6.164409 2.505353 3.300439 4.074364 43 H 3.883656 6.677743 3.977900 2.523219 3.464248 6 7 8 9 10 6 N 0.000000 7 N 2.253963 0.000000 8 N 2.186191 1.351748 0.000000 9 N 7.984801 6.917522 6.007255 0.000000 10 N 15.526041 14.338727 13.496102 7.599619 0.000000 11 C 1.359343 1.320264 2.088876 7.998120 15.502294 12 C 1.324442 2.202741 1.342228 6.764647 14.271463 13 C 3.592702 2.438886 1.443042 4.645090 12.072213 14 C 4.328290 3.393479 2.473422 3.770525 11.363352 15 C 4.494824 3.319825 2.956516 4.624294 12.046230 16 C 4.359497 3.744585 3.476727 5.637498 12.999964 17 C 5.117423 4.401569 4.500575 6.640610 13.752930 18 C 5.941345 4.744336 5.075540 6.793939 13.607338 19 C 6.021907 4.398272 4.723452 6.007802 12.732647 20 C 5.333704 3.665008 3.702094 4.904102 11.961568 21 C 5.749079 4.597064 3.753582 2.372269 9.925329 22 C 6.723047 5.834163 4.835235 1.340609 8.890850 23 C 8.427343 7.944743 6.778759 2.305648 7.754452 24 C 8.839878 7.997717 6.970790 1.337458 6.846475 25 C 10.261600 9.306195 8.333971 2.438352 5.375699 26 C 11.236951 10.453790 9.399904 3.712704 4.823383 27 C 12.557638 11.679043 10.669778 4.855649 3.501486 28 C 12.976518 11.874180 10.981401 5.055485 2.590958 29 C 12.152696 10.886985 10.094495 4.221732 3.506184 30 C 10.786140 9.566911 8.746199 2.838887 4.824370 31 C 14.379569 13.225733 12.362978 6.452659 1.162688 32 H 2.155469 2.102577 3.131388 8.949416 16.422342 33 H 2.157711 3.227861 2.126632 6.546888 13.951759 34 H 4.061507 4.022085 3.529555 5.908786 13.309141 35 H 6.772641 5.641674 6.083640 7.719585 14.277362 36 H 6.249458 4.742358 4.154974 2.544828 9.727490 37 H 9.139234 8.837345 7.619346 3.342746 7.689488 38 H 11.070601 10.500410 9.361293 4.068867 5.620423 39 H 13.341654 12.571830 11.514271 5.815094 3.487249 40 H 12.660822 11.243477 10.556535 4.861083 3.495463 41 H 10.213715 8.842421 8.128568 2.487910 5.640957 42 H 4.211458 2.515612 2.058303 4.736491 11.932567 43 H 3.972500 3.231441 2.075308 4.540135 11.784054 11 12 13 14 15 11 C 0.000000 12 C 2.097719 0.000000 13 C 3.477453 2.511778 0.000000 14 C 4.324007 3.241724 1.547802 0.000000 15 C 4.197424 3.775640 2.566164 1.570077 0.000000 16 C 4.226548 3.882978 3.551349 2.568905 1.396480 17 C 4.766847 4.928939 4.707950 3.837279 2.392785 18 C 5.305136 5.774360 5.129500 4.367299 2.797284 19 C 5.259111 5.689853 4.503081 3.874741 2.435593 20 C 4.703692 4.761853 3.231186 2.595685 1.397200 21 C 5.667507 4.616789 2.479857 1.472656 2.412363 22 C 6.828703 5.495480 3.553576 2.564099 3.605262 23 C 8.800481 7.135122 5.590578 4.712266 5.832989 24 C 9.005153 7.568504 5.643442 4.777875 5.743748 25 C 10.368411 8.992816 6.962935 6.150283 7.020152 26 C 11.458513 9.940033 8.062322 7.272307 8.227680 27 C 12.726924 11.264498 9.301094 8.535701 9.425500 28 C 13.002245 11.715584 9.572081 8.825419 9.575106 29 C 12.062576 10.934713 8.676737 7.937490 8.569950 30 C 10.721097 9.567819 7.338372 6.564643 7.238125 31 C 14.375525 13.122373 10.944248 10.220434 10.929399 32 H 1.081677 3.142762 4.465976 5.284753 4.953536 33 H 3.157637 1.079436 2.833618 3.341837 4.166611 34 H 4.265786 3.561065 3.754605 2.793799 2.177291 35 H 6.092903 6.731053 6.204673 5.452017 3.882625 36 H 5.938867 5.219695 2.873168 2.190226 2.646973 37 H 9.621105 7.846757 6.497335 5.655109 6.797325 38 H 11.418851 9.762135 8.092505 7.309879 8.365324 39 H 13.582102 12.035720 10.169382 9.415025 10.354583 40 H 12.463003 11.485190 9.140771 8.438013 8.941918 41 H 10.036922 9.048103 6.728527 5.970098 6.507554 42 H 3.764172 3.332157 1.086454 2.180619 2.834422 43 H 4.110428 2.756917 1.090368 2.151686 3.497813 16 17 18 19 20 16 C 0.000000 17 C 1.385871 0.000000 18 C 2.435692 1.399261 0.000000 19 C 2.812505 2.402920 1.386170 0.000000 20 C 2.396750 2.720184 2.366038 1.369026 0.000000 21 C 3.576745 4.686005 4.944852 4.200993 2.912176 22 C 4.552904 5.692358 6.043794 5.389441 4.185578 23 C 6.519448 7.684597 8.192556 7.681348 6.544494 24 C 6.621887 7.672803 7.941880 7.253455 6.163733 25 C 7.933109 8.893577 9.032328 8.272006 7.267569 26 C 9.059078 10.062101 10.292637 9.598259 8.580913 27 C 10.288154 11.227521 11.361852 10.617771 9.661896 28 C 10.518596 11.351557 11.312905 10.473840 9.608427 29 C 9.576600 10.339631 10.187960 9.281167 8.464641 30 C 8.247236 9.066863 8.988051 8.104359 7.214940 31 C 11.879798 12.664973 12.561967 11.700287 10.890747 32 H 4.879024 5.155984 5.566046 5.604410 5.276230 33 H 4.237464 5.421125 6.387747 6.332115 5.316038 34 H 1.082818 2.132439 3.403675 3.894439 3.398309 35 H 3.397880 2.139705 1.089814 2.177384 3.374127 36 H 3.965342 4.853549 4.799294 3.807446 2.579639 37 H 7.382907 8.557875 9.141997 8.699164 7.576791 38 H 9.103925 10.180465 10.552607 9.949664 8.883296 39 H 11.170020 12.137332 12.331546 11.628278 10.658276 40 H 9.986975 10.649053 10.357007 9.387181 8.670209 41 H 7.577355 8.323219 8.133315 7.180119 6.337086 42 H 4.018476 4.982607 5.109442 4.241133 3.000952 43 H 4.427662 5.672404 6.168248 5.539246 4.226922 21 22 23 24 25 21 C 0.000000 22 C 1.381118 0.000000 23 C 3.776579 2.412060 0.000000 24 C 3.517463 2.215598 1.405808 0.000000 25 C 4.800128 3.600438 2.554215 1.470910 0.000000 26 C 6.008295 4.715249 3.008900 2.502475 1.402083 27 C 7.210699 5.975173 4.392494 3.770815 2.418503 28 C 7.409670 6.322358 5.204705 4.255523 2.784748 29 C 6.479695 5.553280 4.969960 3.757124 2.420861 30 C 5.113829 4.171078 3.798378 2.481020 1.403114 31 C 8.790152 7.735918 6.606942 5.683789 4.213029 32 H 6.598714 7.811235 9.841071 10.000324 11.344208 33 H 4.618622 5.249276 6.576861 7.184515 8.628319 34 H 3.936331 4.713046 6.404903 6.735916 8.114443 35 H 5.982989 7.038378 9.134757 8.851494 9.880196 36 H 1.086238 2.089081 4.444614 3.856078 4.919305 37 H 4.821318 3.473910 1.081203 2.242006 2.944078 38 H 6.183738 4.824611 2.701981 2.741863 2.169441 39 H 8.139246 6.857988 5.041282 4.644081 3.400705 40 H 6.966514 6.198758 5.915424 4.624793 3.404077 41 H 4.499689 3.797436 4.081425 2.678635 2.153568 42 H 2.679116 3.870193 6.050264 5.859606 7.053040 43 H 2.762654 3.478301 5.176641 5.357809 6.671350 26 27 28 29 30 26 C 0.000000 27 C 1.384749 0.000000 28 C 2.407273 1.402139 0.000000 29 C 2.798799 2.436820 1.402468 0.000000 30 C 2.423361 2.794392 2.404118 1.383397 0.000000 31 C 3.711328 2.447323 1.428281 2.447371 3.708661 32 H 12.466734 13.718974 13.945561 12.961396 11.633704 33 H 9.460339 10.812288 11.379567 10.709836 9.344721 34 H 9.128665 10.413968 10.782663 9.950172 8.599288 35 H 11.138591 12.161737 12.057528 10.913323 9.768464 36 H 6.239162 7.316324 7.310163 6.231151 4.930542 37 H 2.876513 4.206780 5.254690 5.306073 4.320936 38 H 1.083060 2.126563 3.381776 3.881737 3.413419 39 H 2.143705 1.083296 2.162770 3.418804 3.877681 40 H 3.882445 3.419074 2.163341 1.083655 2.144769 41 H 3.402840 3.877567 3.388937 2.140261 1.083216 42 H 8.238166 9.391197 9.512521 8.515936 7.231434 43 H 7.655524 8.908674 9.281906 8.499208 7.178623 31 32 33 34 35 31 C 0.000000 32 H 15.305186 0.000000 33 H 12.796412 4.175143 0.000000 34 H 12.171486 4.988315 3.709437 0.000000 35 H 13.262972 6.207848 7.367856 4.265282 0.000000 36 H 8.628952 6.776074 5.392860 4.557560 5.787744 37 H 6.583392 10.677421 7.182341 7.162193 10.068965 38 H 4.571804 12.457117 9.178792 9.045091 11.428483 39 H 2.675519 14.593606 11.517103 11.229098 13.134070 40 H 2.675570 13.311564 11.346967 10.457920 11.022054 41 H 4.584564 10.902903 8.937337 8.038429 8.897766 42 H 10.835660 4.609039 3.819794 4.459513 6.149588 43 H 10.655420 5.138186 2.742042 4.456253 7.250897 36 37 38 39 40 36 H 0.000000 37 H 5.522129 0.000000 38 H 6.586555 2.203938 0.000000 39 H 8.311560 4.642863 2.444964 0.000000 40 H 6.561701 6.330678 4.965355 4.315142 0.000000 41 H 4.137373 4.812325 4.309059 4.960861 2.469678 42 H 2.641556 7.020480 8.398298 10.312571 8.866219 43 H 3.298032 5.998802 7.600594 9.715922 9.043968 41 42 43 41 H 0.000000 42 H 6.517478 0.000000 43 H 6.694964 1.776747 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3206595 0.0588052 0.0552968 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2806.7328705589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-32849.chk" B after Tr= 0.008623 0.012573 -0.006432 Rot= 1.000000 -0.000571 0.000181 -0.000642 Ang= -0.10 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 3.89D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2637 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1780 1272. Error on total polarization charges = 0.00899 SCF Done: E(RPBE1PBE) = -1753.09605407 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000881063 -0.000486037 -0.002805343 2 9 -0.000178862 0.001850103 0.002470506 3 9 0.004592025 0.004773282 -0.003584355 4 8 0.004827268 0.001006874 0.000539326 5 1 -0.005365125 0.001051980 -0.001006907 6 7 -0.000239180 -0.002691872 0.001750609 7 7 -0.000585340 0.004232534 0.001865833 8 7 0.001200511 0.003943047 -0.001030230 9 7 -0.000528670 -0.002384742 0.001475239 10 7 0.000406433 -0.000309798 -0.001558938 11 6 -0.001407179 -0.004087010 0.006923291 12 6 0.002057552 -0.000057245 -0.007080320 13 6 -0.001354257 -0.000699487 -0.004640471 14 6 -0.001834719 0.004314781 -0.000732237 15 6 0.000571825 0.000654625 0.001330647 16 6 -0.000195305 -0.000427879 0.000760766 17 6 0.000091300 0.001464623 -0.002929106 18 6 0.001328348 -0.001736558 -0.000965974 19 6 -0.001938982 -0.002899847 -0.001181758 20 6 -0.001379995 -0.002315556 0.000373169 21 6 -0.000277821 -0.003217103 0.005529475 22 6 0.001710867 0.002164626 -0.003343004 23 6 -0.001537706 0.000354416 0.003657669 24 6 -0.000015391 -0.000413074 0.000992154 25 6 0.000201108 -0.000693135 -0.000506893 26 6 -0.000330151 0.002661165 -0.000384649 27 6 0.000100478 0.001951649 -0.001363978 28 6 -0.000263487 0.000483108 0.000872701 29 6 0.000211150 -0.003004616 0.000443823 30 6 0.000399241 -0.001589526 -0.000564395 31 6 -0.000747550 0.000384276 0.003029342 32 1 -0.000178111 -0.000106849 0.000215519 33 1 -0.000125782 -0.000962355 -0.000655447 34 1 0.000806134 -0.000651524 0.000007417 35 1 -0.000173269 0.000037186 -0.000042278 36 1 -0.001134035 -0.003077011 0.000632983 37 1 -0.000324531 0.000154046 0.000822781 38 1 0.000317348 -0.000862359 -0.000550990 39 1 -0.000255352 0.000285317 0.001077324 40 1 -0.000222364 0.000325247 0.000775544 41 1 0.000337380 -0.000286681 -0.001121845 42 1 -0.000283641 0.001843815 -0.000563083 43 1 0.000836776 -0.000976434 0.001066083 ------------------------------------------------------------------- Cartesian Forces: Max 0.007080320 RMS 0.002044810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012023302 RMS 0.002303472 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= 2.05D-03 DEPred=-1.14D-03 R=-1.80D+00 Trust test=-1.80D+00 RLast= 4.39D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00879 0.01131 0.01146 0.01197 Eigenvalues --- 0.01432 0.01540 0.01559 0.01602 0.01692 Eigenvalues --- 0.01703 0.01715 0.01797 0.01832 0.01958 Eigenvalues --- 0.02038 0.02077 0.02078 0.02093 0.02139 Eigenvalues --- 0.02146 0.02180 0.02180 0.02181 0.02205 Eigenvalues --- 0.02212 0.02215 0.02219 0.02256 0.02257 Eigenvalues --- 0.02290 0.02326 0.02451 0.02465 0.02525 Eigenvalues --- 0.02561 0.03328 0.04415 0.05502 0.06420 Eigenvalues --- 0.06991 0.07544 0.09299 0.11861 0.12791 Eigenvalues --- 0.15990 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16107 Eigenvalues --- 0.16393 0.17000 0.19703 0.22001 0.22040 Eigenvalues --- 0.22131 0.22975 0.23472 0.23573 0.23665 Eigenvalues --- 0.23805 0.24076 0.24637 0.24964 0.24982 Eigenvalues --- 0.24986 0.24997 0.24999 0.24999 0.25000 Eigenvalues --- 0.26006 0.27102 0.27690 0.28202 0.31339 Eigenvalues --- 0.34345 0.34542 0.34952 0.34974 0.35303 Eigenvalues --- 0.35359 0.35365 0.35381 0.35441 0.35522 Eigenvalues --- 0.35605 0.35789 0.35798 0.35877 0.36529 Eigenvalues --- 0.39876 0.41028 0.41669 0.42488 0.42596 Eigenvalues --- 0.42945 0.44126 0.44461 0.45496 0.45662 Eigenvalues --- 0.46332 0.46712 0.46808 0.46994 0.47571 Eigenvalues --- 0.48325 0.48648 0.51669 0.51952 0.52553 Eigenvalues --- 0.53888 0.54103 0.54263 0.55821 0.57380 Eigenvalues --- 0.59659 0.63302 1.26774 RFO step: Lambda=-5.29246348D-04 EMin= 2.30069188D-03 Quartic linear search produced a step of -0.73393. Iteration 1 RMS(Cart)= 0.08250875 RMS(Int)= 0.00332792 Iteration 2 RMS(Cart)= 0.00534234 RMS(Int)= 0.00004320 Iteration 3 RMS(Cart)= 0.00002012 RMS(Int)= 0.00004175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33655 0.00136 0.01008 -0.00535 0.00474 3.34128 R2 3.16891 0.00443 0.02036 -0.00760 0.01276 3.18167 R3 2.55004 -0.00260 -0.01041 0.00464 -0.00577 2.54427 R4 2.59032 0.00245 -0.01404 0.01006 -0.00398 2.58635 R5 1.81744 0.00504 0.00717 -0.00093 0.00624 1.82369 R6 2.65602 -0.00193 0.00666 -0.00714 -0.00048 2.65554 R7 2.56879 -0.00065 -0.00073 -0.00035 -0.00107 2.56771 R8 2.50283 -0.00631 -0.00723 -0.00088 -0.00811 2.49472 R9 2.55443 -0.00347 -0.00029 -0.00331 -0.00361 2.55083 R10 2.49494 -0.00023 -0.00116 0.00050 -0.00066 2.49428 R11 2.53644 0.00417 0.00621 -0.00001 0.00619 2.54263 R12 2.72695 -0.00177 -0.00511 0.00137 -0.00375 2.72321 R13 2.53338 0.00156 -0.00465 0.00430 -0.00035 2.53303 R14 2.52743 0.00088 0.00698 -0.00359 0.00339 2.53082 R15 2.19716 -0.00162 -0.00094 0.00001 -0.00093 2.19623 R16 2.04407 -0.00027 0.00023 -0.00073 -0.00050 2.04357 R17 2.03984 0.00047 0.00140 -0.00037 0.00103 2.04087 R18 2.92492 0.00040 -0.00297 0.00371 0.00074 2.92567 R19 2.05310 0.00162 0.00261 -0.00087 0.00174 2.05484 R20 2.06050 0.00167 0.00357 0.00003 0.00361 2.06410 R21 2.96701 0.00079 0.00017 -0.00046 -0.00030 2.96672 R22 2.78292 0.00395 0.00140 0.00160 0.00300 2.78592 R23 2.63896 0.00119 0.00119 0.00121 0.00245 2.64142 R24 2.64033 0.00193 -0.00118 0.00100 -0.00021 2.64012 R25 2.61892 0.00043 0.00160 -0.00093 0.00073 2.61965 R26 2.04623 0.00068 0.00110 -0.00023 0.00086 2.04709 R27 2.64422 -0.00430 0.00110 -0.00548 -0.00437 2.63985 R28 2.61948 -0.00185 -0.01602 0.00845 -0.00763 2.61185 R29 2.05945 0.00016 -0.00095 0.00072 -0.00023 2.05922 R30 2.58708 0.00102 -0.00705 0.00527 -0.00185 2.58524 R31 2.60994 0.00133 0.00592 -0.00251 0.00341 2.61335 R32 2.05269 -0.00302 -0.00145 -0.00101 -0.00246 2.05024 R33 2.65659 -0.00130 -0.01199 0.00627 -0.00573 2.65086 R34 2.04318 0.00038 0.00037 0.00026 0.00063 2.04381 R35 2.77962 -0.00011 0.00024 -0.00028 -0.00005 2.77957 R36 2.64955 -0.00102 -0.00130 -0.00023 -0.00154 2.64802 R37 2.65150 -0.00203 -0.00160 -0.00125 -0.00286 2.64864 R38 2.61680 0.00139 0.00022 0.00139 0.00161 2.61840 R39 2.04669 0.00096 0.00248 -0.00035 0.00213 2.04882 R40 2.64966 -0.00163 -0.00099 -0.00119 -0.00218 2.64748 R41 2.04713 0.00066 0.00167 -0.00021 0.00146 2.04859 R42 2.65028 -0.00100 -0.00135 -0.00024 -0.00158 2.64870 R43 2.69906 0.00144 0.00130 0.00091 0.00220 2.70126 R44 2.61424 0.00181 0.00135 0.00107 0.00242 2.61666 R45 2.04781 0.00046 0.00149 -0.00039 0.00110 2.04891 R46 2.04698 0.00071 0.00125 0.00016 0.00141 2.04839 A1 1.55198 0.00138 -0.00023 0.00304 0.00277 1.55475 A2 1.92849 -0.00393 -0.01909 0.00150 -0.01759 1.91090 A3 1.79440 -0.00304 -0.00257 -0.00751 -0.01007 1.78433 A4 1.79486 -0.00472 -0.00382 -0.00868 -0.01250 1.78236 A5 1.91464 0.00142 -0.00102 0.00477 0.00376 1.91840 A6 2.12063 -0.00275 -0.00680 -0.00109 -0.00788 2.11275 A7 2.24724 0.00133 0.00754 -0.00344 0.00411 2.25136 A8 1.94861 0.00292 0.00536 0.00188 0.00720 1.95582 A9 1.99869 0.00535 0.00546 0.00986 0.01533 2.01402 A10 2.15756 -0.00266 -0.00327 -0.00449 -0.00776 2.14980 A11 2.12689 -0.00269 -0.00217 -0.00540 -0.00757 2.11932 A12 1.92216 0.00098 0.00193 0.00156 0.00348 1.92564 A13 2.22343 -0.00155 -0.00399 -0.00220 -0.00619 2.21724 A14 2.13757 0.00057 0.00208 0.00064 0.00273 2.14030 A15 1.94666 0.00298 0.00830 0.00032 0.00862 1.95528 A16 1.88660 -0.00129 -0.00591 -0.00063 -0.00656 1.88004 A17 1.90614 -0.00059 0.00395 -0.00337 0.00057 1.90671 A18 1.92897 -0.00129 -0.00515 0.00104 -0.00410 1.92487 A19 1.88562 -0.00052 -0.00263 0.00165 -0.00095 1.88466 A20 1.90964 0.00072 0.00152 0.00095 0.00248 1.91212 A21 1.83461 0.00429 0.00124 -0.00182 -0.00048 1.83413 A22 1.96734 -0.00369 -0.01388 0.00001 -0.01380 1.95354 A23 1.97459 -0.00564 -0.00963 -0.01048 -0.02003 1.95456 A24 1.93348 -0.00430 -0.00561 0.00671 0.00106 1.93454 A25 1.92596 0.00031 0.01659 -0.00195 0.01452 1.94048 A26 1.83008 0.00862 0.01122 0.00763 0.01874 1.84883 A27 2.09213 -0.01007 -0.00209 -0.00634 -0.00842 2.08371 A28 2.12804 0.01202 -0.00531 0.01330 0.00800 2.13604 A29 2.06241 -0.00200 0.00645 -0.00678 -0.00021 2.06220 A30 2.07048 0.00214 0.00821 -0.00188 0.00654 2.07702 A31 2.13529 -0.00161 -0.00385 0.00275 -0.00111 2.13418 A32 2.07660 -0.00051 -0.00524 -0.00045 -0.00572 2.07088 A33 2.05960 0.00115 0.00584 -0.00130 0.00446 2.06406 A34 2.09415 -0.00097 -0.00086 -0.00139 -0.00233 2.09183 A35 2.12893 -0.00021 -0.00558 0.00248 -0.00302 2.12592 A36 2.08106 -0.00082 -0.02110 0.01161 -0.00948 2.07157 A37 2.05982 0.00040 0.01167 -0.00687 0.00484 2.06466 A38 2.14136 0.00043 0.00869 -0.00462 0.00411 2.14547 A39 2.06565 0.00349 0.04554 -0.02354 0.02185 2.08750 A40 2.04595 0.00618 0.01547 -0.00379 0.01161 2.05756 A41 2.08354 -0.00356 0.01859 -0.01506 0.00346 2.08701 A42 2.15367 -0.00265 -0.03474 0.01877 -0.01613 2.13754 A43 2.23215 -0.00314 0.00042 -0.00593 -0.00551 2.22664 A44 2.04063 0.00283 0.00332 0.00154 0.00487 2.04551 A45 2.01037 0.00030 -0.00373 0.00439 0.00066 2.01103 A46 1.97584 -0.00301 -0.00471 -0.00217 -0.00689 1.96895 A47 2.18834 0.00067 0.00072 -0.00094 -0.00021 2.18813 A48 2.11681 0.00237 0.00455 0.00315 0.00771 2.12451 A49 1.95236 -0.00105 -0.00366 0.00033 -0.00337 1.94899 A50 2.09268 0.00135 0.00464 0.00036 0.00500 2.09768 A51 2.23809 -0.00030 -0.00103 -0.00055 -0.00158 2.23651 A52 1.99592 -0.00024 0.00323 -0.00294 0.00026 1.99618 A53 2.10202 -0.00053 -0.00658 0.00361 -0.00297 2.09905 A54 2.18522 0.00076 0.00335 -0.00071 0.00264 2.18786 A55 2.11428 0.00216 0.00556 0.00068 0.00623 2.12052 A56 2.08305 -0.00093 -0.00098 -0.00111 -0.00208 2.08096 A57 2.08585 -0.00124 -0.00458 0.00043 -0.00415 2.08171 A58 2.10162 0.00083 0.00299 -0.00028 0.00271 2.10433 A59 2.11316 -0.00089 -0.00462 0.00074 -0.00388 2.10928 A60 2.06839 0.00006 0.00162 -0.00045 0.00117 2.06956 A61 2.08545 0.00087 0.00307 -0.00026 0.00281 2.08826 A62 2.09606 0.00052 0.00286 0.00013 0.00300 2.09905 A63 2.10168 -0.00139 -0.00593 0.00013 -0.00581 2.09587 A64 2.10580 -0.00208 -0.00718 0.00050 -0.00668 2.09912 A65 2.08886 0.00072 0.00250 0.00008 0.00258 2.09143 A66 2.08853 0.00136 0.00468 -0.00058 0.00411 2.09263 A67 2.08221 0.00149 0.00520 -0.00028 0.00492 2.08713 A68 2.10164 -0.00150 -0.00622 0.00023 -0.00599 2.09565 A69 2.09934 0.00001 0.00101 0.00006 0.00107 2.10041 A70 2.10543 0.00012 0.00050 -0.00011 0.00039 2.10582 A71 2.08526 -0.00106 -0.00584 0.00077 -0.00507 2.08019 A72 2.09249 0.00094 0.00535 -0.00067 0.00468 2.09717 A73 3.13573 0.00055 0.00619 -0.00591 0.00028 3.13601 A74 3.14115 0.00002 0.00032 -0.00058 -0.00026 3.14089 D1 -0.01007 0.00018 -0.00054 0.01314 0.01258 0.00252 D2 3.06076 0.00065 0.00948 0.01391 0.02336 3.08412 D3 0.00646 -0.00024 -0.00076 -0.01470 -0.01550 -0.00904 D4 3.13759 -0.00009 -0.00437 -0.00140 -0.00576 3.13183 D5 -2.90318 0.00203 0.00448 -0.00007 0.00443 -2.89875 D6 -0.79543 -0.00252 -0.00920 0.00696 -0.00227 -0.79770 D7 1.27737 0.00203 -0.01117 0.00942 -0.00174 1.27562 D8 0.00194 0.00004 -0.00084 0.00452 0.00369 0.00563 D9 3.13404 0.00012 0.00121 0.00150 0.00271 3.13675 D10 -0.00441 -0.00000 -0.00048 -0.00122 -0.00168 -0.00609 D11 -3.13846 -0.00020 -0.00487 -0.00074 -0.00559 3.13913 D12 -0.00399 0.00004 -0.00195 0.00468 0.00270 -0.00129 D13 -3.10932 0.00000 0.00442 -0.00165 0.00280 -3.10652 D14 0.00125 -0.00004 0.00176 -0.00577 -0.00402 -0.00277 D15 -3.13104 -0.00012 -0.00025 -0.00281 -0.00305 -3.13409 D16 0.00554 -0.00000 0.00161 -0.00219 -0.00059 0.00495 D17 3.14003 0.00017 0.00574 -0.00266 0.00307 -3.14008 D18 3.10749 -0.00007 -0.00586 0.00482 -0.00102 3.10647 D19 -0.04121 0.00010 -0.00173 0.00435 0.00265 -0.03856 D20 1.79241 -0.00054 -0.00807 0.00417 -0.00390 1.78851 D21 -0.33160 0.00005 -0.00289 0.00309 0.00020 -0.33140 D22 -2.40783 0.00027 -0.00352 0.00423 0.00069 -2.40714 D23 -1.30540 -0.00056 -0.00003 -0.00368 -0.00369 -1.30910 D24 2.85378 0.00003 0.00515 -0.00475 0.00040 2.85418 D25 0.77754 0.00025 0.00453 -0.00362 0.00089 0.77844 D26 0.01083 -0.00004 0.00179 -0.00754 -0.00577 0.00506 D27 -3.06325 -0.00042 -0.00765 -0.00810 -0.01577 -3.07902 D28 -0.00589 -0.00016 -0.00245 -0.00392 -0.00638 -0.01227 D29 -3.13989 -0.00005 -0.00193 0.00243 0.00049 -3.13940 D30 1.13811 0.00040 0.00378 0.00125 0.00505 1.14316 D31 -0.99177 0.00459 0.02273 -0.00138 0.02137 -0.97040 D32 -3.01064 -0.00359 0.00223 -0.01353 -0.01134 -3.02197 D33 -3.04579 -0.00013 -0.00170 0.00136 -0.00031 -3.04610 D34 1.10751 0.00407 0.01725 -0.00126 0.01601 1.12352 D35 -0.91135 -0.00412 -0.00325 -0.01342 -0.01670 -0.92805 D36 -0.95697 -0.00033 -0.00445 0.00415 -0.00028 -0.95725 D37 -3.08685 0.00387 0.01451 0.00153 0.01604 -3.07081 D38 1.17747 -0.00432 -0.00600 -0.01063 -0.01667 1.16080 D39 -0.15148 0.00184 0.10684 -0.01010 0.09673 -0.05475 D40 3.02826 0.00331 0.12831 -0.01538 0.11301 3.14127 D41 1.89874 0.00200 0.09601 -0.00790 0.08800 1.98674 D42 -1.20470 0.00347 0.11748 -0.01318 0.10428 -1.10042 D43 -2.30676 0.00517 0.11944 -0.00232 0.11712 -2.18964 D44 0.87299 0.00664 0.14092 -0.00760 0.13340 1.00639 D45 0.10386 0.00139 0.00816 -0.01552 -0.00733 0.09653 D46 -3.04627 0.00162 0.01977 -0.01448 0.00531 -3.04096 D47 -1.94597 -0.00063 0.00169 -0.00521 -0.00351 -1.94948 D48 1.18708 -0.00040 0.01330 -0.00417 0.00913 1.19622 D49 2.25448 -0.00066 -0.00715 -0.01654 -0.02372 2.23076 D50 -0.89565 -0.00043 0.00446 -0.01550 -0.01108 -0.90673 D51 -3.12169 0.00010 0.01088 -0.00085 0.01002 -3.11167 D52 -0.02387 0.00052 -0.00780 0.01042 0.00259 -0.02128 D53 -0.01683 -0.00099 -0.01024 0.00467 -0.00538 -0.02221 D54 3.08099 -0.00058 -0.02892 0.01594 -0.01282 3.06818 D55 0.03731 0.00374 0.02036 0.01201 0.03244 0.06975 D56 -3.11075 -0.00101 -0.00865 -0.00263 -0.01126 -3.12202 D57 -3.06675 0.00536 0.04179 0.00682 0.04871 -3.01805 D58 0.06836 0.00061 0.01278 -0.00783 0.00500 0.07337 D59 3.11452 0.00126 0.01378 0.00937 0.02319 3.13771 D60 -0.06088 0.00039 -0.00194 0.00235 0.00047 -0.06041 D61 0.01520 0.00089 0.03179 -0.00159 0.03025 0.04545 D62 3.12299 0.00002 0.01607 -0.00862 0.00753 3.13052 D63 -3.08576 -0.00048 -0.00727 -0.01223 -0.01944 -3.10521 D64 0.10153 -0.00061 0.00682 -0.01514 -0.00829 0.09324 D65 0.09029 0.00036 0.00855 -0.00507 0.00350 0.09379 D66 -3.00560 0.00024 0.02264 -0.00798 0.01466 -2.99095 D67 -0.03905 -0.00066 -0.00538 0.00171 -0.00364 -0.04269 D68 3.05460 -0.00053 -0.02011 0.00473 -0.01534 3.03926 D69 3.09530 -0.00473 -0.03500 -0.01032 -0.04514 3.05016 D70 -0.03969 0.00009 -0.00528 0.00458 -0.00075 -0.04043 D71 0.08816 -0.00019 -0.00329 -0.00065 -0.00393 0.08424 D72 -3.12955 0.00011 0.00719 -0.00003 0.00717 -3.12238 D73 -3.04502 -0.00043 -0.01470 -0.00166 -0.01637 -3.06139 D74 0.02046 -0.00013 -0.00422 -0.00105 -0.00527 0.01518 D75 -0.00186 0.00028 0.00198 0.01414 0.01611 0.01425 D76 3.13172 0.00016 0.00137 0.00745 0.00881 3.14053 D77 -3.13191 0.00011 0.00590 -0.00054 0.00536 -3.12655 D78 0.00167 -0.00001 0.00529 -0.00723 -0.00194 -0.00027 D79 -3.05501 -0.00007 0.00500 -0.00907 -0.00408 -3.05909 D80 0.08652 -0.00009 0.00454 -0.00886 -0.00431 0.08220 D81 0.09504 0.00006 0.00559 -0.00198 0.00361 0.09865 D82 -3.04661 0.00004 0.00513 -0.00176 0.00337 -3.04324 D83 -3.13955 -0.00000 0.00076 -0.00043 0.00032 -3.13923 D84 0.00721 0.00004 0.00274 -0.00112 0.00162 0.00884 D85 0.00211 0.00002 0.00121 -0.00065 0.00056 0.00267 D86 -3.13432 0.00006 0.00320 -0.00134 0.00186 -3.13246 D87 3.14062 -0.00002 -0.00110 0.00015 -0.00095 3.13967 D88 0.00035 -0.00001 -0.00152 0.00061 -0.00091 -0.00056 D89 -0.00103 -0.00004 -0.00155 0.00036 -0.00119 -0.00222 D90 -3.14130 -0.00003 -0.00196 0.00082 -0.00114 3.14074 D91 -0.00159 0.00002 -0.00003 0.00038 0.00035 -0.00124 D92 -3.14122 0.00002 0.00060 -0.00000 0.00059 -3.14062 D93 3.13496 -0.00003 -0.00199 0.00105 -0.00094 3.13403 D94 -0.00466 -0.00002 -0.00137 0.00067 -0.00069 -0.00535 D95 0.00001 -0.00002 -0.00085 0.00018 -0.00067 -0.00066 D96 -3.14142 -0.00000 -0.00015 0.00013 -0.00001 -3.14143 D97 3.13962 -0.00003 -0.00146 0.00057 -0.00090 3.13872 D98 -0.00180 -0.00001 -0.00076 0.00051 -0.00024 -0.00204 D99 0.00106 0.00000 0.00052 -0.00047 0.00005 0.00111 D100 3.14135 0.00002 0.00071 -0.00021 0.00049 -3.14134 D101 -3.14071 -0.00002 -0.00019 -0.00041 -0.00060 -3.14131 D102 -0.00042 -0.00001 -0.00000 -0.00016 -0.00016 -0.00058 D103 -0.00053 0.00003 0.00069 0.00019 0.00088 0.00034 D104 3.13974 0.00002 0.00110 -0.00027 0.00083 3.14056 D105 -3.14083 0.00002 0.00051 -0.00007 0.00044 -3.14038 D106 -0.00056 0.00001 0.00092 -0.00053 0.00039 -0.00017 Item Value Threshold Converged? Maximum Force 0.012023 0.000002 NO RMS Force 0.002303 0.000001 NO Maximum Displacement 0.530531 0.000006 NO RMS Displacement 0.083838 0.000004 NO Predicted change in Energy=-7.620616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180653 5.370628 7.711195 2 9 0 -0.322444 7.402389 1.453446 3 9 0 2.938925 10.194260 4.792394 4 8 0 2.723326 5.944529 5.051891 5 1 0 1.777900 5.753958 5.017524 6 7 0 5.148183 6.061822 1.640282 7 7 0 4.924324 8.134315 2.524229 8 7 0 4.748418 7.189583 3.472176 9 7 0 1.886473 7.737082 8.747632 10 7 0 -0.088781 9.122339 15.956535 11 6 0 5.158379 7.406886 1.448015 12 6 0 4.881124 5.965523 2.929546 13 6 0 4.419912 7.549489 4.828348 14 6 0 2.918698 7.333398 5.139104 15 6 0 2.018726 8.117270 4.119183 16 6 0 1.210954 7.404625 3.228441 17 6 0 0.446661 8.103929 2.307278 18 6 0 0.407426 9.500239 2.291850 19 6 0 1.238870 10.196941 3.148353 20 6 0 2.038578 9.510752 4.020801 21 6 0 2.569921 7.857230 6.472279 22 6 0 2.201929 7.134644 7.592516 23 6 0 1.738561 5.511928 9.329625 24 6 0 1.635101 6.854439 9.723000 25 6 0 1.267301 7.321163 11.068510 26 6 0 1.094302 6.425518 12.132205 27 6 0 0.744951 6.886034 13.391475 28 6 0 0.564934 8.259384 13.601855 29 6 0 0.737577 9.164558 12.545721 30 6 0 1.086210 8.693037 11.291348 31 6 0 0.204705 8.738751 14.899453 32 1 0 5.352999 7.866017 0.488445 33 1 0 4.778643 5.058453 3.506677 34 1 0 1.195571 6.321809 3.200876 35 1 0 -0.317577 9.989466 1.641883 36 1 0 2.597133 8.933700 6.604807 37 1 0 1.571767 4.626017 9.927171 38 1 0 1.236158 5.360023 11.990575 39 1 0 0.613252 6.188860 14.211113 40 1 0 0.597668 10.226765 12.712203 41 1 0 1.221176 9.384687 10.467709 42 1 0 4.687125 8.594301 4.967447 43 1 0 4.999293 6.929258 5.515880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.039387 0.000000 3 F 5.688743 5.438717 0.000000 4 O 2.774123 4.934660 4.263101 0.000000 5 H 2.750457 4.453248 4.595100 0.965054 0.000000 6 N 6.792640 5.635582 5.647448 4.187214 4.781145 7 N 6.486163 5.404708 3.650993 4.003577 4.667184 8 N 5.279327 5.462069 3.747709 2.854234 3.643226 9 N 2.600163 7.628662 4.773813 4.191905 4.225905 10 N 9.338699 14.606588 11.616973 11.701183 11.597088 11 C 7.227767 5.480828 4.886747 4.588670 5.186637 12 C 5.523641 5.596479 5.012440 3.026695 3.746253 13 C 4.251179 5.822503 3.031407 2.346118 3.199991 14 C 3.318557 4.908547 2.881866 1.405251 1.952135 15 C 4.524689 3.619155 2.369360 2.467227 2.539736 16 C 5.017225 2.345617 3.635093 2.782825 2.499389 17 C 6.299205 1.346368 4.093491 4.168826 3.826225 18 C 7.040406 2.374153 3.625310 5.062044 4.831368 19 C 6.708188 3.622145 2.364967 4.889793 4.850202 20 C 5.547956 4.075651 1.368636 3.774913 3.895499 21 C 2.805286 5.810451 2.901704 2.387354 2.677193 22 C 1.768132 6.643217 4.212493 2.853596 2.952402 23 C 1.683665 8.357977 6.629598 4.410887 4.319068 24 C 2.558648 8.515736 6.096330 4.881745 4.834559 25 C 3.988779 9.745939 7.102017 6.341517 6.271465 26 C 4.673145 10.816531 8.454519 7.281204 7.178927 27 C 6.051717 11.996770 9.471118 8.622591 8.513028 28 C 6.756873 12.210885 9.326638 9.116968 9.024366 29 C 6.312608 11.281287 8.125288 8.394598 8.329959 30 C 5.005367 10.021696 6.922617 7.011795 6.962578 31 C 8.180445 13.522532 10.571051 10.541614 10.442052 32 H 8.273987 5.775537 5.456413 5.606454 6.144484 33 H 4.952270 5.977532 5.604832 2.719769 3.430867 34 H 4.713609 2.554512 4.535205 2.429533 1.990420 35 H 8.025669 2.593935 4.535688 6.102192 5.807366 36 H 3.754068 6.115992 2.233982 3.370848 3.647104 37 H 2.415728 9.115936 7.696778 5.180051 5.041763 38 H 4.382382 10.845809 8.836462 7.120299 7.005148 39 H 6.736111 12.849368 10.495916 9.402312 9.277264 40 H 7.148286 11.644025 8.258688 9.029749 8.978142 41 H 4.963026 9.357841 5.984586 6.589554 6.572415 42 H 4.919615 6.234150 2.376281 3.299231 4.066158 43 H 3.897879 6.711788 3.927949 2.522896 3.465120 6 7 8 9 10 6 N 0.000000 7 N 2.264223 0.000000 8 N 2.188034 1.349839 0.000000 9 N 7.997479 6.936647 6.026684 0.000000 10 N 15.548237 14.371300 13.527500 7.601898 0.000000 11 C 1.358775 1.319914 2.076660 8.006173 15.523293 12 C 1.320149 2.206765 1.345504 6.779121 14.295730 13 C 3.592672 2.430106 1.441059 4.670577 12.109448 14 C 4.339270 3.391398 2.479357 3.774907 11.369347 15 C 4.490359 3.314615 2.954732 4.645920 12.065432 16 C 4.452767 3.849347 3.552365 5.570308 12.909076 17 C 5.169080 4.483019 4.549519 6.609523 13.697667 18 C 5.892540 4.724628 5.057322 6.853716 13.678913 19 C 5.886953 4.269254 4.633141 6.149978 12.921570 20 C 5.218394 3.530132 3.609992 5.050938 12.130056 21 C 5.763603 4.605115 3.767256 2.378817 9.930777 22 C 6.727589 5.839376 4.844051 1.340424 8.896915 23 C 8.429348 7.958607 6.795843 2.304757 7.764675 24 C 8.848747 8.017442 6.991271 1.339250 6.853619 25 C 10.273201 9.329510 8.357019 2.437793 5.382935 26 C 11.253741 10.483428 9.430401 3.715249 4.826803 27 C 12.576101 11.709928 10.701046 4.857225 3.503670 28 C 12.996718 11.905197 11.011649 5.057939 2.591632 29 C 12.165896 10.909654 10.115166 4.217005 3.509744 30 C 10.796573 9.586744 8.764222 2.832801 4.829997 31 C 14.401720 13.258444 12.394673 6.455741 1.162194 32 H 2.150302 2.097656 3.118610 8.958102 16.445459 33 H 2.150986 3.232237 2.131623 6.557996 13.971612 34 H 4.257486 4.200789 3.667336 5.766008 13.122476 35 H 6.730596 5.630066 6.070718 7.773206 14.342717 36 H 6.277105 4.765076 4.181310 2.555118 9.731626 37 H 9.139191 8.851630 7.637404 3.342017 7.702439 38 H 11.087155 10.531427 9.393954 4.073082 5.624885 39 H 13.364413 12.607672 11.551009 5.819597 3.484918 40 H 12.674438 11.264685 10.575032 4.855653 3.495234 41 H 10.216960 8.853000 8.136178 2.473032 5.649073 42 H 4.206667 2.497431 2.052517 4.782078 11.993672 43 H 3.974277 3.226106 2.075436 4.559215 11.819703 11 12 13 14 15 11 C 0.000000 12 C 2.085505 0.000000 13 C 3.462993 2.515375 0.000000 14 C 4.318068 3.256432 1.548195 0.000000 15 C 4.182967 3.773405 2.567292 1.569919 0.000000 16 C 4.330368 3.953543 3.588606 2.563610 1.397777 17 C 4.839885 4.962304 4.738135 3.837177 2.398868 18 C 5.259823 5.737146 5.132182 4.371332 2.801435 19 C 5.102755 5.587378 4.466589 3.871020 2.423988 20 C 4.558359 4.673281 3.188955 2.601170 1.397091 21 C 5.669757 4.633700 2.493929 1.474245 2.430740 22 C 6.824193 5.503474 3.568217 2.563687 3.614299 23 C 8.798057 7.144402 5.621637 4.719210 5.832239 24 C 9.010775 7.581416 5.674142 4.784258 5.757141 25 C 10.377945 9.007786 6.995049 6.155088 7.035024 26 C 11.473087 9.961956 8.103662 7.283964 8.241669 27 C 12.743464 11.287482 9.341984 8.545580 9.440013 28 C 13.020842 11.738376 9.609331 8.832655 9.594517 29 C 12.074435 10.948682 8.702062 7.935263 8.587473 30 C 10.729769 9.579167 7.361498 6.561763 7.255415 31 C 14.396317 13.146801 10.982235 10.227668 10.949481 32 H 1.081413 3.129460 4.450348 5.276186 4.935865 33 H 3.146017 1.079981 2.842667 3.361486 4.165174 34 H 4.466964 3.712663 3.814739 2.783740 2.178199 35 H 6.057508 6.699007 6.208933 5.455156 3.885929 36 H 5.956815 5.247308 2.897305 2.193777 2.679447 37 H 9.617334 7.855755 6.531203 5.663013 6.791270 38 H 11.433242 9.785431 8.138031 7.325830 8.376970 39 H 13.602884 12.063929 10.216568 9.430079 10.370206 40 H 12.475326 11.498112 9.161471 8.432709 8.961549 41 H 10.038334 9.050404 6.738120 5.956794 6.522745 42 H 3.744120 3.331839 1.087375 2.178687 2.840328 43 H 4.098898 2.762585 1.092277 2.152711 3.499416 16 17 18 19 20 16 C 0.000000 17 C 1.386258 0.000000 18 C 2.431966 1.396947 0.000000 19 C 2.793605 2.390754 1.382133 0.000000 20 C 2.397617 2.729380 2.376982 1.368048 0.000000 21 C 3.546002 4.681488 4.985163 4.277199 3.004364 22 C 4.483311 5.652807 6.075635 5.482311 4.292985 23 C 6.409768 7.596107 8.198099 7.772205 6.653136 24 C 6.531609 7.613577 7.983073 7.386157 6.303481 25 C 7.840716 8.834328 9.083915 8.426138 7.420200 26 C 8.958196 9.988278 10.332391 9.744442 8.729559 27 C 10.186922 11.154895 11.408316 10.776253 9.816932 28 C 10.428599 11.296266 11.378961 10.652888 9.774157 29 C 9.493849 10.297344 10.264675 9.467188 8.630568 30 C 8.166152 9.026051 9.061087 8.282114 7.378111 31 C 11.790037 12.610489 12.632206 11.886303 11.059121 32 H 4.987684 5.238025 5.511954 5.425345 5.115474 33 H 4.279058 5.429508 6.349237 6.249996 5.253118 34 H 1.083275 2.129632 3.398516 3.875730 3.398867 35 H 3.396318 2.140575 1.089692 2.176011 3.382290 36 H 3.957197 4.876659 4.870049 3.922720 2.705930 37 H 7.261118 8.451302 9.133010 8.780570 7.678786 38 H 8.997556 10.095472 10.577970 10.078724 9.021625 39 H 11.065913 12.058049 12.372406 11.783072 10.812446 40 H 9.913746 10.620345 10.447383 9.585368 8.839082 41 H 7.505182 8.296556 8.217068 7.364309 6.499743 42 H 4.064878 5.029761 5.127900 4.215213 2.958178 43 H 4.450827 5.692226 6.171673 5.515770 4.202999 21 22 23 24 25 21 C 0.000000 22 C 1.382925 0.000000 23 C 3.788936 2.421873 0.000000 24 C 3.527984 2.222335 1.402777 0.000000 25 C 4.807237 3.604282 2.553260 1.470885 0.000000 26 C 6.021796 4.726360 3.017312 2.506134 1.401270 27 C 7.221428 5.984356 4.401597 3.775059 2.420404 28 C 7.417045 6.329055 5.213239 4.262000 2.791311 29 C 6.477136 5.549695 4.968596 3.756322 2.420923 30 C 5.111106 4.165906 3.793860 2.478193 1.401602 31 C 8.797079 7.742958 6.617256 5.691426 4.220758 32 H 6.599383 7.805894 9.837295 10.006151 11.354627 33 H 4.637499 5.257766 6.584411 7.193754 8.638905 34 H 3.866320 4.578205 6.205829 6.558581 7.931173 35 H 6.018039 7.064556 9.131124 8.885145 9.924362 36 H 1.084938 2.090061 4.457612 3.869362 4.928830 37 H 4.834598 3.484384 1.081536 2.238652 2.942646 38 H 6.202141 4.839929 2.712219 2.744873 2.167312 39 H 8.154850 6.871989 5.055045 4.650842 3.403799 40 H 6.959967 6.192420 5.913811 4.624304 3.404800 41 H 4.485053 3.780383 4.069543 2.669847 2.149702 42 H 2.700063 3.898433 6.101119 5.912466 7.109082 43 H 2.770862 3.489963 5.214005 5.387322 6.701719 26 27 28 29 30 26 C 0.000000 27 C 1.385598 0.000000 28 C 2.408976 1.400984 0.000000 29 C 2.792954 2.430438 1.401630 0.000000 30 C 2.418419 2.791460 2.407950 1.384676 0.000000 31 C 3.714848 2.449168 1.429447 2.450576 3.714507 32 H 12.481534 13.736181 13.965737 12.975601 11.644405 33 H 9.478553 10.831434 11.397978 10.718891 9.351223 34 H 8.932505 10.216150 10.598691 9.778400 8.431513 35 H 11.168795 12.198900 12.116639 10.985786 9.836845 36 H 6.253128 7.326826 7.317323 6.229422 4.929957 37 H 2.885888 4.218140 5.264824 5.305755 4.317105 38 H 1.084187 2.128971 3.384237 3.877017 3.408868 39 H 2.146922 1.084068 2.158843 3.412297 3.875516 40 H 3.877180 3.412270 2.159430 1.084239 2.147050 41 H 3.397547 3.875367 3.394088 2.144868 1.083964 42 H 8.303358 9.456382 9.573799 8.564716 7.277916 43 H 7.699251 8.951329 9.317497 8.519240 7.195774 31 32 33 34 35 31 C 0.000000 32 H 15.327875 0.000000 33 H 12.816429 4.161974 0.000000 34 H 11.986665 5.198660 3.811560 0.000000 35 H 13.326674 6.163999 7.332381 4.262837 0.000000 36 H 8.634980 6.792984 5.419865 4.513656 5.851563 37 H 6.595986 10.671685 7.189840 6.946962 10.048990 38 H 4.576164 12.471061 9.198731 8.842255 11.442956 39 H 2.672577 14.614708 11.541804 11.026427 13.164216 40 H 2.674447 13.326911 11.354898 10.299103 11.110624 41 H 4.592473 10.907063 8.934642 7.885983 8.979349 42 H 10.897601 4.586419 3.826806 4.525035 6.168703 43 H 10.691762 5.126181 2.754178 4.494056 7.255469 36 37 38 39 40 36 H 0.000000 37 H 5.535848 0.000000 38 H 6.605294 2.215634 0.000000 39 H 8.326213 4.659763 2.450668 0.000000 40 H 6.555163 6.330376 4.961209 4.307163 0.000000 41 H 4.125367 4.802087 4.303169 4.959431 2.477017 42 H 2.676604 7.074715 8.467234 10.384024 8.908976 43 H 3.312691 6.042544 7.651493 9.766914 9.057313 41 42 43 41 H 0.000000 42 H 6.549076 0.000000 43 H 6.695065 1.780616 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168620 0.0584302 0.0553070 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.3760500178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-32849.chk" B after Tr= 0.031406 -0.008753 0.003827 Rot= 0.999999 0.000043 -0.000213 -0.001473 Ang= 0.17 deg. B after Tr= 0.018880 -0.019958 0.009967 Rot= 1.000000 0.000612 -0.000361 -0.000665 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2940 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2463 1697. Error on total polarization charges = 0.00902 SCF Done: E(RPBE1PBE) = -1753.09839533 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.000512449 -0.000730972 -0.000472055 2 9 0.000339593 0.000698605 0.000555179 3 9 0.000598439 -0.001365158 0.001232336 4 8 0.001351492 -0.001025290 -0.000516627 5 1 -0.001511592 0.000167695 -0.000557682 6 7 -0.000537674 0.000993692 0.000925352 7 7 -0.000569875 -0.001013699 -0.000552166 8 7 -0.000161928 0.000532819 0.002061773 9 7 -0.000326590 -0.000547863 0.000611033 10 7 0.000150301 0.000034739 -0.000542526 11 6 0.000788063 0.000379975 -0.001280468 12 6 0.000323461 -0.000360714 -0.000567219 13 6 -0.000340840 -0.000158358 -0.000982983 14 6 -0.000063464 0.001599886 -0.001019911 15 6 0.000601079 0.000079390 0.001030795 16 6 -0.000514060 -0.000075486 0.000526790 17 6 -0.000368022 -0.000100361 -0.000548800 18 6 0.000093824 -0.000012536 -0.000132155 19 6 -0.000705831 -0.001386599 -0.000308213 20 6 0.000942417 -0.000375261 -0.000343599 21 6 -0.000033372 0.000725970 0.000576895 22 6 0.000823234 0.000956045 -0.000328470 23 6 0.000527258 0.000084858 0.001133911 24 6 -0.000518454 0.000202737 -0.000463489 25 6 0.000082253 -0.000340671 -0.000200777 26 6 -0.000121897 0.000740371 0.000086827 27 6 0.000115235 0.000294975 -0.000599250 28 6 -0.000085484 0.000451617 0.000235668 29 6 0.000132330 -0.000872492 -0.000152780 30 6 0.000017532 -0.000025455 0.000092354 31 6 -0.000245891 -0.000208831 0.000903408 32 1 0.000064330 0.000070798 -0.000248983 33 1 -0.000112599 -0.000242117 0.000024420 34 1 0.000245513 -0.000108621 -0.000441738 35 1 -0.000016336 0.000055377 -0.000029428 36 1 -0.000221032 0.000472948 -0.000311830 37 1 -0.000077885 0.000063344 0.000253265 38 1 0.000099951 -0.000272142 -0.000136453 39 1 -0.000058066 0.000033629 0.000279787 40 1 -0.000063346 0.000137401 0.000203648 41 1 0.000092065 -0.000084673 -0.000267908 42 1 -0.000219327 0.000725109 -0.000172220 43 1 -0.000002355 -0.000194681 0.000444290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061773 RMS 0.000587722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003768032 RMS 0.000636561 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= -2.96D-04 DEPred=-7.62D-04 R= 3.88D-01 Trust test= 3.88D-01 RLast= 1.72D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00890 0.01141 0.01142 0.01196 Eigenvalues --- 0.01421 0.01518 0.01564 0.01618 0.01692 Eigenvalues --- 0.01699 0.01744 0.01796 0.01833 0.01964 Eigenvalues --- 0.02046 0.02078 0.02078 0.02096 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02185 0.02212 Eigenvalues --- 0.02212 0.02215 0.02224 0.02256 0.02272 Eigenvalues --- 0.02292 0.02327 0.02455 0.02474 0.02524 Eigenvalues --- 0.02562 0.03269 0.04405 0.05493 0.06673 Eigenvalues --- 0.07211 0.07584 0.09425 0.11448 0.12824 Eigenvalues --- 0.15983 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16155 Eigenvalues --- 0.16306 0.17093 0.19599 0.22002 0.22123 Eigenvalues --- 0.22219 0.22984 0.23469 0.23603 0.23691 Eigenvalues --- 0.23869 0.24088 0.24674 0.24964 0.24970 Eigenvalues --- 0.24982 0.24998 0.24999 0.25000 0.25356 Eigenvalues --- 0.26436 0.26958 0.27880 0.28242 0.34336 Eigenvalues --- 0.34483 0.34952 0.34964 0.35116 0.35303 Eigenvalues --- 0.35363 0.35379 0.35438 0.35520 0.35600 Eigenvalues --- 0.35752 0.35796 0.35838 0.35923 0.38808 Eigenvalues --- 0.39954 0.41029 0.41692 0.42407 0.42465 Eigenvalues --- 0.43886 0.44221 0.45054 0.45500 0.45776 Eigenvalues --- 0.46706 0.46723 0.46757 0.47394 0.48248 Eigenvalues --- 0.48387 0.50480 0.51666 0.52343 0.52587 Eigenvalues --- 0.53994 0.54127 0.54516 0.55781 0.57704 Eigenvalues --- 0.59688 0.63460 1.26801 RFO step: Lambda=-1.81211505D-04 EMin= 2.30091480D-03 Quartic linear search produced a step of -0.29079. Iteration 1 RMS(Cart)= 0.02640995 RMS(Int)= 0.00012875 Iteration 2 RMS(Cart)= 0.00024528 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34128 0.00092 0.00262 -0.00096 0.00166 3.34295 R2 3.18167 0.00105 0.00436 -0.00270 0.00166 3.18333 R3 2.54427 -0.00091 -0.00245 0.00169 -0.00075 2.54351 R4 2.58635 0.00041 -0.00441 0.00574 0.00133 2.58768 R5 1.82369 0.00147 0.00103 0.00085 0.00188 1.82556 R6 2.65554 0.00094 0.00278 -0.00234 0.00044 2.65598 R7 2.56771 -0.00035 0.00002 -0.00058 -0.00056 2.56716 R8 2.49472 0.00003 -0.00050 -0.00007 -0.00057 2.49415 R9 2.55083 0.00073 0.00093 -0.00068 0.00025 2.55108 R10 2.49428 0.00003 -0.00027 0.00032 0.00005 2.49432 R11 2.54263 0.00033 0.00066 0.00008 0.00075 2.54338 R12 2.72321 -0.00048 -0.00094 0.00015 -0.00078 2.72242 R13 2.53303 0.00028 -0.00174 0.00249 0.00075 2.53379 R14 2.53082 -0.00046 0.00178 -0.00254 -0.00076 2.53005 R15 2.19623 -0.00052 -0.00010 -0.00020 -0.00030 2.19593 R16 2.04357 0.00026 0.00024 0.00009 0.00033 2.04390 R17 2.04087 0.00023 0.00026 0.00014 0.00040 2.04127 R18 2.92567 -0.00057 -0.00139 0.00067 -0.00072 2.92494 R19 2.05484 0.00062 0.00053 0.00048 0.00101 2.05585 R20 2.06410 0.00039 0.00037 0.00054 0.00090 2.06501 R21 2.96672 -0.00300 0.00015 -0.00742 -0.00727 2.95945 R22 2.78592 0.00127 -0.00032 0.00271 0.00239 2.78831 R23 2.64142 0.00023 -0.00024 0.00085 0.00062 2.64204 R24 2.64012 -0.00279 -0.00041 -0.00344 -0.00385 2.63627 R25 2.61965 0.00033 0.00042 0.00004 0.00047 2.62012 R26 2.04709 0.00012 0.00018 0.00001 0.00020 2.04729 R27 2.63985 -0.00031 0.00171 -0.00287 -0.00116 2.63869 R28 2.61185 -0.00030 -0.00413 0.00433 0.00018 2.61204 R29 2.05922 0.00005 -0.00031 0.00047 0.00016 2.05938 R30 2.58524 -0.00002 -0.00226 0.00262 0.00034 2.58558 R31 2.61335 0.00055 0.00135 -0.00074 0.00061 2.61396 R32 2.05024 0.00043 0.00014 0.00048 0.00062 2.05085 R33 2.65086 -0.00032 -0.00309 0.00304 -0.00005 2.65082 R34 2.04381 0.00010 -0.00004 0.00027 0.00024 2.04404 R35 2.77957 -0.00015 0.00011 -0.00040 -0.00030 2.77927 R36 2.64802 -0.00030 -0.00007 -0.00045 -0.00052 2.64750 R37 2.64864 -0.00025 0.00020 -0.00083 -0.00063 2.64801 R38 2.61840 0.00007 -0.00038 0.00071 0.00033 2.61873 R39 2.04882 0.00030 0.00036 0.00023 0.00060 2.04941 R40 2.64748 -0.00024 0.00024 -0.00083 -0.00059 2.64689 R41 2.04859 0.00020 0.00024 0.00016 0.00040 2.04899 R42 2.64870 -0.00020 -0.00007 -0.00032 -0.00039 2.64830 R43 2.70126 0.00029 -0.00013 0.00079 0.00067 2.70193 R44 2.61666 0.00020 -0.00017 0.00070 0.00053 2.61718 R45 2.04891 0.00017 0.00027 0.00005 0.00032 2.04923 R46 2.04839 0.00016 0.00009 0.00029 0.00038 2.04877 A1 1.55475 0.00011 -0.00090 0.00192 0.00101 1.55576 A2 1.91090 -0.00079 -0.00245 -0.00142 -0.00387 1.90703 A3 1.78433 0.00108 0.00191 -0.00090 0.00101 1.78535 A4 1.78236 0.00109 0.00212 -0.00096 0.00115 1.78352 A5 1.91840 -0.00084 -0.00149 0.00041 -0.00108 1.91731 A6 2.11275 0.00011 -0.00040 -0.00004 -0.00044 2.11231 A7 2.25136 0.00073 0.00179 -0.00036 0.00143 2.25279 A8 1.95582 0.00072 0.00003 0.00218 0.00220 1.95801 A9 2.01402 -0.00115 -0.00229 0.00121 -0.00109 2.01293 A10 2.14980 0.00053 0.00096 -0.00052 0.00044 2.15024 A11 2.11932 0.00062 0.00134 -0.00064 0.00070 2.12001 A12 1.92564 -0.00018 -0.00025 0.00026 0.00001 1.92565 A13 2.21724 -0.00000 0.00022 -0.00101 -0.00079 2.21645 A14 2.14030 0.00018 0.00003 0.00076 0.00079 2.14108 A15 1.95528 0.00025 0.00078 0.00021 0.00099 1.95627 A16 1.88004 -0.00018 -0.00044 -0.00210 -0.00254 1.87750 A17 1.90671 0.00023 0.00140 0.00118 0.00257 1.90929 A18 1.92487 -0.00035 -0.00085 -0.00218 -0.00303 1.92184 A19 1.88466 -0.00014 -0.00076 0.00135 0.00059 1.88525 A20 1.91212 0.00019 -0.00012 0.00162 0.00150 1.91363 A21 1.83413 0.00037 0.00063 0.00311 0.00376 1.83789 A22 1.95354 -0.00008 -0.00149 0.00155 0.00008 1.95362 A23 1.95456 0.00097 0.00201 0.00459 0.00661 1.96117 A24 1.93454 -0.00050 -0.00253 -0.00195 -0.00449 1.93004 A25 1.94048 -0.00028 0.00235 -0.00388 -0.00156 1.93892 A26 1.84883 -0.00049 -0.00100 -0.00347 -0.00450 1.84433 A27 2.08371 0.00281 0.00162 0.00490 0.00652 2.09023 A28 2.13604 -0.00377 -0.00443 -0.00364 -0.00807 2.12797 A29 2.06220 0.00095 0.00262 -0.00126 0.00137 2.06357 A30 2.07702 -0.00068 0.00135 -0.00299 -0.00160 2.07542 A31 2.13418 0.00051 -0.00120 0.00305 0.00184 2.13601 A32 2.07088 0.00016 -0.00041 -0.00013 -0.00056 2.07033 A33 2.06406 0.00038 0.00102 -0.00022 0.00079 2.06485 A34 2.09183 -0.00028 0.00034 -0.00157 -0.00125 2.09058 A35 2.12592 -0.00010 -0.00134 0.00163 0.00032 2.12624 A36 2.07157 -0.00024 -0.00560 0.00602 0.00041 2.07199 A37 2.06466 0.00015 0.00322 -0.00347 -0.00024 2.06441 A38 2.14547 0.00008 0.00225 -0.00256 -0.00030 2.14516 A39 2.08750 0.00031 0.01169 -0.01258 -0.00093 2.08657 A40 2.05756 -0.00226 0.00276 -0.00810 -0.00535 2.05221 A41 2.08701 0.00252 0.00636 -0.00106 0.00530 2.09230 A42 2.13754 -0.00025 -0.00907 0.00947 0.00037 2.13791 A43 2.22664 0.00202 0.00177 0.00298 0.00475 2.23139 A44 2.04551 -0.00130 -0.00010 -0.00362 -0.00373 2.04178 A45 2.01103 -0.00071 -0.00167 0.00063 -0.00104 2.00999 A46 1.96895 -0.00076 0.00014 -0.00253 -0.00240 1.96655 A47 2.18813 0.00141 0.00035 0.00298 0.00332 2.19145 A48 2.12451 -0.00064 -0.00044 -0.00022 -0.00067 2.12385 A49 1.94899 -0.00024 -0.00047 -0.00032 -0.00080 1.94820 A50 2.09768 0.00038 0.00038 0.00122 0.00161 2.09928 A51 2.23651 -0.00014 0.00005 -0.00090 -0.00085 2.23566 A52 1.99618 0.00018 0.00121 -0.00119 0.00001 1.99619 A53 2.09905 -0.00028 -0.00175 0.00137 -0.00037 2.09868 A54 2.18786 0.00011 0.00056 -0.00016 0.00040 2.18826 A55 2.12052 0.00041 0.00039 0.00107 0.00146 2.12198 A56 2.08096 -0.00017 0.00022 -0.00086 -0.00064 2.08033 A57 2.08171 -0.00025 -0.00061 -0.00022 -0.00083 2.08088 A58 2.10433 0.00017 0.00040 0.00014 0.00054 2.10487 A59 2.10928 -0.00020 -0.00070 -0.00009 -0.00079 2.10849 A60 2.06956 0.00003 0.00030 -0.00006 0.00025 2.06981 A61 2.08826 0.00024 0.00040 0.00031 0.00071 2.08897 A62 2.09905 0.00010 0.00026 0.00046 0.00073 2.09978 A63 2.09587 -0.00033 -0.00066 -0.00078 -0.00144 2.09443 A64 2.09912 -0.00049 -0.00090 -0.00068 -0.00158 2.09754 A65 2.09143 0.00010 0.00024 0.00019 0.00043 2.09186 A66 2.09263 0.00039 0.00066 0.00049 0.00115 2.09378 A67 2.08713 0.00035 0.00063 0.00056 0.00119 2.08832 A68 2.09565 -0.00036 -0.00072 -0.00080 -0.00152 2.09413 A69 2.10041 0.00002 0.00009 0.00024 0.00033 2.10073 A70 2.10582 -0.00001 0.00008 -0.00012 -0.00004 2.10578 A71 2.08019 -0.00025 -0.00084 -0.00032 -0.00116 2.07903 A72 2.09717 0.00026 0.00076 0.00044 0.00120 2.09837 A73 3.13601 0.00048 0.00237 0.01364 0.01601 3.15202 A74 3.14089 0.00003 0.00020 0.00089 0.00110 3.14199 D1 0.00252 -0.00034 -0.00387 -0.00626 -0.01013 -0.00761 D2 3.08412 -0.00021 -0.00304 -0.00196 -0.00500 3.07912 D3 -0.00904 0.00037 0.00420 0.00657 0.01079 0.00175 D4 3.13183 0.00008 -0.00006 0.00263 0.00258 3.13441 D5 -2.89875 0.00059 0.00049 0.01337 0.01386 -2.88489 D6 -0.79770 0.00017 -0.00298 0.01380 0.01082 -0.78688 D7 1.27562 0.00015 -0.00392 0.01357 0.00964 1.28527 D8 0.00563 -0.00024 -0.00141 -0.00376 -0.00517 0.00046 D9 3.13675 0.00001 -0.00031 0.00110 0.00079 3.13754 D10 -0.00609 0.00009 0.00030 0.00131 0.00161 -0.00449 D11 3.13913 0.00001 -0.00030 -0.00011 -0.00041 3.13872 D12 -0.00129 -0.00020 -0.00156 -0.00339 -0.00495 -0.00624 D13 -3.10652 -0.00014 0.00094 -0.00369 -0.00274 -3.10927 D14 -0.00277 0.00027 0.00186 0.00449 0.00636 0.00359 D15 -3.13409 0.00004 0.00079 -0.00028 0.00051 -3.13357 D16 0.00495 0.00006 0.00081 0.00134 0.00215 0.00711 D17 -3.14008 0.00014 0.00138 0.00268 0.00406 -3.13602 D18 3.10647 -0.00002 -0.00202 0.00169 -0.00034 3.10613 D19 -0.03856 0.00006 -0.00145 0.00302 0.00157 -0.03699 D20 1.78851 -0.00028 -0.00207 -0.00452 -0.00659 1.78192 D21 -0.33140 0.00011 -0.00120 -0.00053 -0.00173 -0.33313 D22 -2.40714 -0.00014 -0.00159 -0.00191 -0.00351 -2.41065 D23 -1.30910 -0.00018 0.00106 -0.00491 -0.00385 -1.31295 D24 2.85418 0.00022 0.00192 -0.00092 0.00100 2.85519 D25 0.77844 -0.00004 0.00153 -0.00230 -0.00077 0.77767 D26 0.00506 0.00021 0.00238 0.00411 0.00649 0.01155 D27 -3.07902 0.00000 0.00156 -0.00014 0.00142 -3.07760 D28 -0.01227 0.00007 0.00088 0.00101 0.00189 -0.01038 D29 -3.13940 -0.00005 -0.00091 -0.00108 -0.00199 -3.14139 D30 1.14316 -0.00023 0.00003 0.00490 0.00493 1.14809 D31 -0.97040 -0.00009 0.00279 0.00221 0.00500 -0.96540 D32 -3.02197 0.00101 0.00418 0.01021 0.01438 -3.00759 D33 -3.04610 -0.00053 -0.00059 0.00090 0.00031 -3.04578 D34 1.12352 -0.00039 0.00218 -0.00180 0.00039 1.12391 D35 -0.92805 0.00072 0.00357 0.00621 0.00977 -0.91828 D36 -0.95725 -0.00058 -0.00168 0.00241 0.00073 -0.95651 D37 -3.07081 -0.00044 0.00108 -0.00028 0.00081 -3.07000 D38 1.16080 0.00067 0.00247 0.00773 0.01019 1.17099 D39 -0.05475 0.00024 0.01420 0.00411 0.01831 -0.03644 D40 3.14127 0.00031 0.01798 0.00404 0.02203 -3.11989 D41 1.98674 0.00033 0.01245 0.00772 0.02016 2.00690 D42 -1.10042 0.00040 0.01622 0.00766 0.02388 -1.07654 D43 -2.18964 -0.00059 0.01327 -0.00018 0.01309 -2.17655 D44 1.00639 -0.00052 0.01704 -0.00024 0.01681 1.02319 D45 0.09653 0.00039 0.00537 0.00294 0.00831 0.10484 D46 -3.04096 0.00046 0.00629 0.00621 0.01250 -3.02847 D47 -1.94948 -0.00051 0.00169 -0.00138 0.00032 -1.94916 D48 1.19622 -0.00045 0.00261 0.00189 0.00451 1.20072 D49 2.23076 0.00055 0.00406 0.00530 0.00935 2.24012 D50 -0.90673 0.00062 0.00499 0.00856 0.01354 -0.89319 D51 -3.11167 0.00016 0.00139 0.00227 0.00368 -3.10799 D52 -0.02128 -0.00009 -0.00384 0.00059 -0.00325 -0.02454 D53 -0.02221 -0.00006 -0.00249 0.00224 -0.00021 -0.02242 D54 3.06818 -0.00030 -0.00773 0.00057 -0.00714 3.06104 D55 0.06975 -0.00033 -0.00137 -0.00828 -0.00963 0.06012 D56 -3.12202 0.00008 -0.00015 -0.00132 -0.00146 -3.12348 D57 -3.01805 -0.00032 0.00239 -0.00854 -0.00613 -3.02418 D58 0.07337 0.00009 0.00361 -0.00157 0.00205 0.07541 D59 3.13771 0.00001 -0.00128 0.00384 0.00257 3.14027 D60 -0.06041 0.00001 -0.00091 0.00062 -0.00027 -0.06068 D61 0.04545 0.00024 0.00380 0.00535 0.00916 0.05461 D62 3.13052 0.00023 0.00418 0.00214 0.00633 3.13684 D63 -3.10521 -0.00003 0.00277 -0.00660 -0.00382 -3.10902 D64 0.09324 0.00001 0.00511 -0.00643 -0.00131 0.09193 D65 0.09379 -0.00004 0.00237 -0.00338 -0.00101 0.09278 D66 -2.99095 -0.00000 0.00471 -0.00321 0.00149 -2.98945 D67 -0.04269 0.00006 -0.00107 0.00383 0.00276 -0.03993 D68 3.03926 0.00002 -0.00351 0.00364 0.00013 3.03939 D69 3.05016 0.00019 -0.00074 0.00542 0.00471 3.05487 D70 -0.04043 -0.00009 -0.00187 -0.00146 -0.00335 -0.04378 D71 0.08424 0.00002 -0.00016 0.00051 0.00035 0.08459 D72 -3.12238 0.00016 0.00077 0.00511 0.00588 -3.11650 D73 -3.06139 -0.00005 -0.00107 -0.00270 -0.00377 -3.06516 D74 0.01518 0.00010 -0.00014 0.00189 0.00175 0.01693 D75 0.01425 -0.00034 -0.00390 -0.00588 -0.00978 0.00447 D76 3.14053 -0.00022 -0.00202 -0.00366 -0.00568 3.13484 D77 -3.12655 -0.00002 0.00078 -0.00155 -0.00077 -3.12732 D78 -0.00027 0.00011 0.00266 0.00067 0.00332 0.00305 D79 -3.05909 0.00006 0.00317 -0.00185 0.00132 -3.05777 D80 0.08220 0.00005 0.00305 -0.00217 0.00089 0.08309 D81 0.09865 -0.00008 0.00117 -0.00417 -0.00300 0.09565 D82 -3.04324 -0.00009 0.00105 -0.00449 -0.00344 -3.04668 D83 -3.13923 0.00000 0.00021 -0.00009 0.00012 -3.13911 D84 0.00884 0.00001 0.00061 -0.00015 0.00046 0.00929 D85 0.00267 0.00002 0.00032 0.00023 0.00055 0.00322 D86 -3.13246 0.00003 0.00073 0.00016 0.00089 -3.13157 D87 3.13967 -0.00001 -0.00016 -0.00008 -0.00024 3.13943 D88 -0.00056 -0.00001 -0.00034 0.00017 -0.00016 -0.00072 D89 -0.00222 -0.00002 -0.00027 -0.00039 -0.00066 -0.00288 D90 3.14074 -0.00002 -0.00044 -0.00014 -0.00058 3.14016 D91 -0.00124 -0.00000 -0.00011 0.00010 -0.00001 -0.00125 D92 -3.14062 0.00000 0.00006 0.00001 0.00007 -3.14055 D93 3.13403 -0.00001 -0.00052 0.00017 -0.00035 3.13368 D94 -0.00535 -0.00001 -0.00034 0.00007 -0.00027 -0.00562 D95 -0.00066 -0.00001 -0.00014 -0.00028 -0.00043 -0.00109 D96 -3.14143 -0.00001 -0.00005 -0.00017 -0.00022 3.14153 D97 3.13872 -0.00002 -0.00032 -0.00018 -0.00050 3.13822 D98 -0.00204 -0.00001 -0.00023 -0.00007 -0.00030 -0.00234 D99 0.00111 0.00001 0.00019 0.00013 0.00032 0.00143 D100 -3.14134 0.00001 0.00014 0.00015 0.00029 -3.14106 D101 -3.14131 0.00001 0.00010 0.00001 0.00011 -3.14120 D102 -0.00058 0.00000 0.00005 0.00003 0.00008 -0.00050 D103 0.00034 0.00000 0.00002 0.00022 0.00023 0.00058 D104 3.14056 0.00000 0.00019 -0.00004 0.00015 3.14071 D105 -3.14038 0.00001 0.00007 0.00019 0.00026 -3.14012 D106 -0.00017 0.00001 0.00025 -0.00007 0.00018 0.00001 Item Value Threshold Converged? Maximum Force 0.003768 0.000002 NO RMS Force 0.000637 0.000001 NO Maximum Displacement 0.102784 0.000006 NO RMS Displacement 0.026409 0.000004 NO Predicted change in Energy=-1.467814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189658 5.346062 7.727708 2 9 0 -0.349960 7.432795 1.472667 3 9 0 2.981964 10.148389 4.804999 4 8 0 2.723177 5.919413 5.037144 5 1 0 1.776521 5.732699 4.989942 6 7 0 5.150566 6.098209 1.615832 7 7 0 4.909876 8.154550 2.529977 8 7 0 4.745799 7.195109 3.465382 9 7 0 1.880805 7.717241 8.746590 10 7 0 -0.104774 9.171995 15.935978 11 6 0 5.152178 7.445678 1.443226 12 6 0 4.887016 5.980194 2.903703 13 6 0 4.417136 7.533602 4.826581 14 6 0 2.917590 7.307828 5.136600 15 6 0 2.021063 8.098048 4.124487 16 6 0 1.195437 7.400696 3.237502 17 6 0 0.439436 8.116497 2.321808 18 6 0 0.426230 9.512710 2.309234 19 6 0 1.274116 10.192599 3.163283 20 6 0 2.066854 9.489041 4.028516 21 6 0 2.566902 7.829697 6.471442 22 6 0 2.203829 7.110075 7.595586 23 6 0 1.756815 5.496354 9.348741 24 6 0 1.637276 6.841192 9.729310 25 6 0 1.265957 7.316809 11.070560 26 6 0 1.101859 6.431222 12.143686 27 6 0 0.748752 6.901297 13.398564 28 6 0 0.555668 8.274482 13.595952 29 6 0 0.719949 9.169419 12.530080 30 6 0 1.072593 8.688777 11.279991 31 6 0 0.191219 8.763349 14.889210 32 1 0 5.341198 7.920409 0.489951 33 1 0 4.791294 5.062984 3.466179 34 1 0 1.163687 6.318320 3.203397 35 1 0 -0.294074 10.016491 1.665048 36 1 0 2.585022 8.907256 6.599269 37 1 0 1.599094 4.614658 9.955145 38 1 0 1.254151 5.365495 12.012625 39 1 0 0.623945 6.211783 14.226001 40 1 0 0.570152 10.231969 12.686571 41 1 0 1.201346 9.372687 10.448666 42 1 0 4.676922 8.579288 4.976908 43 1 0 5.000761 6.908632 5.506955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066092 0.000000 3 F 5.677351 5.438806 0.000000 4 O 2.802232 4.943683 4.243242 0.000000 5 H 2.795627 4.447862 4.581005 0.966047 0.000000 6 N 6.832842 5.661926 5.592636 4.198757 4.785645 7 N 6.504121 5.413383 3.587194 4.007914 4.662049 8 N 5.302853 5.476693 3.691551 2.861614 3.644110 9 N 2.599231 7.613618 4.760165 4.207347 4.249904 10 N 9.342263 14.569568 11.592238 11.720118 11.626854 11 C 7.258073 5.502232 4.828664 4.598454 5.187345 12 C 5.563173 5.619950 4.961653 3.039320 3.753509 13 C 4.261869 5.829589 2.982834 2.349349 3.200435 14 C 3.330502 4.910897 2.860575 1.405483 1.950532 15 C 4.537075 3.618904 2.364387 2.464216 2.530551 16 C 5.037056 2.346045 3.632980 2.786916 2.488155 17 C 6.321577 1.345970 4.093809 4.173212 3.819585 18 C 7.059072 2.372417 3.628320 5.062534 4.826797 19 C 6.720201 3.621094 2.369374 4.885822 4.845596 20 C 5.555482 4.074494 1.369340 3.767007 3.888282 21 C 2.808730 5.801152 2.885418 2.393913 2.686437 22 C 1.769011 6.641997 4.198120 2.869324 2.978110 23 C 1.684544 8.379788 6.617250 4.438772 4.365246 24 C 2.558701 8.513006 6.082317 4.903598 4.869267 25 C 3.988951 9.733663 7.086591 6.362256 6.304284 26 C 4.675655 10.815803 8.438510 7.307090 7.219360 27 C 6.054219 11.988189 9.454110 8.647299 8.551424 28 C 6.758836 12.186166 9.310171 9.137704 9.056189 29 C 6.311964 11.243975 8.108759 8.409492 8.353507 30 C 5.004028 9.989232 6.906640 7.026161 6.985601 31 C 8.182831 13.493217 10.554521 10.562291 10.473468 32 H 8.303287 5.795927 5.399029 5.615602 6.143525 33 H 5.000927 6.001882 5.561246 2.734687 3.443723 34 H 4.739967 2.555115 4.532184 2.440034 1.977438 35 H 8.045973 2.591451 4.539727 6.104170 5.804581 36 H 3.756566 6.088531 2.217516 3.374393 3.649852 37 H 2.417684 9.148396 7.684953 5.210823 5.092616 38 H 4.385894 10.859909 8.821070 7.149979 7.051652 39 H 6.740086 12.848615 10.479141 9.430130 9.320019 40 H 7.147392 11.594552 8.242754 9.041426 8.996491 41 H 4.959242 9.313339 5.968525 6.597396 6.586198 42 H 4.920074 6.234075 2.316142 3.300861 4.063934 43 H 3.908410 6.721640 3.881277 2.527185 3.470712 6 7 8 9 10 6 N 0.000000 7 N 2.263213 0.000000 8 N 2.188118 1.349974 0.000000 9 N 8.010013 6.929126 6.030918 0.000000 10 N 15.560634 14.349312 13.525971 7.599087 0.000000 11 C 1.358481 1.319939 2.077750 8.007169 15.513077 12 C 1.319847 2.206358 1.345899 6.796615 14.315927 13 C 3.592656 2.429559 1.440645 4.672598 12.105813 14 C 4.341102 3.388307 2.479521 3.778170 11.368217 15 C 4.481796 3.300135 2.945148 4.639884 12.049227 16 C 4.468706 3.855638 3.563603 5.560573 12.887177 17 C 5.173648 4.475446 4.549887 6.596573 13.665865 18 C 5.870177 4.690033 5.036529 6.839521 13.641342 19 C 5.846837 4.215860 4.596606 6.137490 12.887385 20 C 5.179582 3.479836 3.571553 5.043224 12.108019 21 C 5.766309 4.596760 3.766522 2.379007 9.925576 22 C 6.742743 5.837294 4.850507 1.340823 8.896252 23 C 8.466265 7.968898 6.814228 2.304408 7.769655 24 C 8.872641 8.016559 7.001783 1.338846 6.854933 25 C 10.294030 9.323170 8.364379 2.437051 5.384507 26 C 11.284443 10.483046 9.443240 3.714951 4.832108 27 C 12.603717 11.705202 10.711246 4.856765 3.510420 28 C 13.014320 11.892405 11.015929 5.057946 2.591801 29 C 12.173065 10.889789 10.113067 4.215591 3.504328 30 C 10.804484 9.569371 8.763081 2.831114 4.826791 31 C 14.418067 13.243376 12.397880 6.456069 1.162035 32 H 2.150433 2.098230 3.119895 8.954757 16.425736 33 H 2.150476 3.232385 2.132610 6.587774 14.012542 34 H 4.296977 4.226010 3.697150 5.761790 13.109961 35 H 6.708164 5.594285 6.049935 7.756603 14.297148 36 H 6.269562 4.746646 4.173925 2.554025 9.720042 37 H 9.184662 8.867086 7.660124 3.341554 7.709919 38 H 11.127094 10.538679 9.412463 4.073130 5.632833 39 H 13.398491 12.607162 11.564927 5.819798 3.495412 40 H 12.673966 11.238561 10.568295 4.854391 3.483922 41 H 10.214573 8.828515 8.128422 2.469661 5.644185 42 H 4.204393 2.494422 2.050708 4.771991 11.971513 43 H 3.977444 3.228462 2.077281 4.569816 11.830208 11 12 13 14 15 11 C 0.000000 12 C 2.085893 0.000000 13 C 3.463395 2.516212 0.000000 14 C 4.318959 3.259921 1.547813 0.000000 15 C 4.173562 3.766870 2.559824 1.566072 0.000000 16 C 4.344796 3.969510 3.594743 2.565347 1.398106 17 C 4.840644 4.968235 4.736639 3.836437 2.398236 18 C 5.230408 5.721073 5.116760 4.366049 2.799983 19 C 5.054061 5.555609 4.440203 3.862239 2.422599 20 C 4.514231 4.640100 3.159823 2.590231 1.395051 21 C 5.666929 4.640297 2.493313 1.475511 2.424490 22 C 6.830587 5.521765 3.570083 2.568106 3.613589 23 C 8.821877 7.181279 5.628287 4.729795 5.842215 24 C 9.021039 7.608617 5.678363 4.790609 5.756825 25 C 10.382913 9.033059 6.997442 6.159533 7.030537 26 C 11.486255 9.995406 8.108412 7.291404 8.242015 27 C 12.752122 11.318823 9.345359 8.551559 9.437134 28 C 13.019354 11.762165 9.610500 8.835934 9.585779 29 C 12.063759 10.963702 8.699942 7.934652 8.572907 30 C 10.721485 9.594188 7.359816 6.561423 7.242223 31 C 14.392424 13.169998 10.983040 10.230593 10.939389 32 H 1.081586 3.130001 4.450827 5.276408 4.925921 33 H 3.146396 1.080193 2.845108 3.367551 4.161630 34 H 4.503021 3.750643 3.833610 2.791518 2.179664 35 H 6.026603 6.683537 6.193184 5.450075 3.884472 36 H 5.942330 5.246340 2.895858 2.192754 2.664097 37 H 9.648412 7.899238 6.539401 5.675382 6.805045 38 H 11.455740 9.825886 8.145207 7.336171 8.383181 39 H 13.617149 12.100490 10.221772 9.438185 10.370658 40 H 12.456773 11.507277 9.157506 8.429894 8.942486 41 H 10.020997 9.056470 6.732858 5.952073 6.503221 42 H 3.741370 3.331307 1.087909 2.176549 2.830512 43 H 4.101858 2.766199 1.092756 2.153166 3.493498 16 17 18 19 20 16 C 0.000000 17 C 1.386508 0.000000 18 C 2.431865 1.396332 0.000000 19 C 2.793998 2.390601 1.382230 0.000000 20 C 2.397135 2.728593 2.376581 1.368230 0.000000 21 C 3.538831 4.672026 4.973830 4.265971 2.995222 22 C 4.482656 5.651434 6.072728 5.478287 4.289782 23 C 6.425644 7.614356 8.213174 7.781234 6.659014 24 C 6.530837 7.611328 7.978795 7.380821 6.300373 25 C 7.833824 8.824018 9.071271 8.413991 7.412854 26 C 8.959283 9.987405 10.328044 9.737827 8.725678 27 C 10.183128 11.147507 11.397225 10.764276 9.809771 28 C 10.414907 11.275850 11.355174 10.631835 9.761899 29 C 9.471350 10.266263 10.230827 9.438797 8.613530 30 C 8.145911 8.998746 9.031674 8.257301 7.362938 31 C 11.774021 12.586486 12.604467 11.862242 11.045330 32 H 5.000647 5.236546 5.477419 5.371285 5.069850 33 H 4.295041 5.438032 6.339745 6.226977 5.227694 34 H 1.083379 2.129596 3.398162 3.876061 3.398530 35 H 3.396122 2.139942 1.089775 2.175993 3.382036 36 H 3.937276 4.850310 4.840595 3.895713 2.686214 37 H 7.283657 8.477943 9.155680 8.794795 7.687870 38 H 9.008233 10.106617 10.584926 10.080287 9.022755 39 H 11.067395 12.057023 12.367076 11.775116 10.807919 40 H 9.883925 10.579254 10.403229 9.549352 8.817821 41 H 7.475939 8.258592 8.177455 7.331736 6.479272 42 H 4.066368 5.021953 5.104522 4.179844 2.922252 43 H 4.457918 5.692959 6.158975 5.492278 4.177572 21 22 23 24 25 21 C 0.000000 22 C 1.383249 0.000000 23 C 3.792042 2.424349 0.000000 24 C 3.529172 2.223974 1.402751 0.000000 25 C 4.807015 3.605244 2.553362 1.470728 0.000000 26 C 6.022993 4.728678 3.019051 2.506783 1.400997 27 C 7.221676 5.986267 4.403535 3.775779 2.420693 28 C 7.416302 6.330614 5.215319 4.263228 2.792715 29 C 6.474040 5.549057 4.968644 3.755855 2.420845 30 C 5.108142 4.164953 3.793343 2.477307 1.401266 31 C 8.796272 7.744732 6.619755 5.693008 4.222515 32 H 6.594177 7.809594 9.859107 10.012467 11.354347 33 H 4.651261 5.285599 6.633280 7.234409 8.679536 34 H 3.864375 4.582586 6.228377 6.563934 7.930932 35 H 6.005720 7.061024 9.147509 8.879469 9.908866 36 H 1.085265 2.089931 4.458674 3.868333 4.925636 37 H 4.838317 3.487167 1.081661 2.238283 2.942236 38 H 6.204863 4.843107 2.714051 2.745540 2.166853 39 H 8.156343 6.874982 5.057955 4.652228 3.404420 40 H 6.955986 6.191385 5.913994 4.624015 3.404966 41 H 4.479271 3.776830 4.067473 2.667578 2.148851 42 H 2.692156 3.890019 6.094623 5.903029 7.096557 43 H 2.775296 3.496539 5.222742 5.398691 6.713350 26 27 28 29 30 26 C 0.000000 27 C 1.385775 0.000000 28 C 2.409358 1.400672 0.000000 29 C 2.791573 2.428883 1.401422 0.000000 30 C 2.417309 2.790755 2.408844 1.384955 0.000000 31 C 3.715640 2.449512 1.429801 2.451519 3.716026 32 H 12.489964 13.739047 13.956859 12.956877 11.629115 33 H 9.528019 10.879973 11.439692 10.751417 9.382471 34 H 8.941216 10.220247 10.592519 9.762822 8.417763 35 H 11.162645 12.184716 12.087313 10.945077 9.801925 36 H 6.250686 7.322989 7.312472 6.222680 4.923853 37 H 2.887362 4.220063 5.266738 5.305567 4.316349 38 H 1.084502 2.129540 3.384820 3.875948 3.407920 39 H 2.147695 1.084279 2.157859 3.410716 3.875019 40 H 3.875965 3.410602 2.158457 1.084407 2.147639 41 H 3.396352 3.874855 3.395344 2.146007 1.084163 42 H 8.292043 9.443011 9.558533 8.547298 7.261682 43 H 7.712040 8.964213 9.330395 8.529995 7.206064 31 32 33 34 35 31 C 0.000000 32 H 15.315727 0.000000 33 H 12.858423 4.162355 0.000000 34 H 11.978401 5.232692 3.847656 0.000000 35 H 13.292266 6.126231 7.324089 4.262401 0.000000 36 H 8.629839 6.774521 5.427920 4.500526 5.819462 37 H 6.598390 10.701458 7.245538 6.976972 10.074204 38 H 4.577114 12.490138 9.254439 8.861070 11.449940 39 H 2.671626 14.623644 11.595703 11.036326 13.156600 40 H 2.674333 13.299012 11.382094 10.276163 11.057454 41 H 4.594571 10.882255 8.956360 7.862856 8.933236 42 H 10.881597 4.583466 3.828809 4.538737 6.143678 43 H 10.705064 5.129319 2.759539 4.514198 7.242536 36 37 38 39 40 36 H 0.000000 37 H 5.537179 0.000000 38 H 6.604522 2.217198 0.000000 39 H 8.323367 4.662825 2.452019 0.000000 40 H 6.547504 6.330370 4.960305 4.305187 0.000000 41 H 4.116921 4.800063 4.301900 4.959130 2.478909 42 H 2.667520 7.069240 8.458436 10.371954 8.890209 43 H 3.320157 6.051450 7.664340 9.780792 9.067621 41 42 43 41 H 0.000000 42 H 6.530639 0.000000 43 H 6.702808 1.782390 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3165314 0.0584606 0.0553392 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.9005549202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.016643 0.003777 0.001389 Rot= 1.000000 -0.000020 0.000096 0.000729 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2341 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3468 1161. Error on total polarization charges = 0.00902 SCF Done: E(RPBE1PBE) = -1753.09852821 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.000280205 -0.000459027 -0.000735454 2 9 0.000364796 0.000378799 0.000325017 3 9 -0.000081238 -0.000084664 0.000346111 4 8 0.000338721 -0.000676530 0.000490058 5 1 -0.000343598 0.000049745 -0.000011236 6 7 0.000049538 0.000529690 0.000654194 7 7 0.000402154 -0.000631089 -0.000313641 8 7 -0.000392254 -0.000145227 0.001239555 9 7 0.000085586 -0.000001345 0.000173644 10 7 0.000029600 -0.000457092 -0.000001422 11 6 -0.000209510 0.000444309 -0.001023317 12 6 0.000078867 -0.000261488 -0.000225101 13 6 0.000153891 0.000016690 -0.000411131 14 6 0.000432343 0.001048471 -0.000843265 15 6 -0.000092410 -0.000746972 0.000286306 16 6 -0.000089537 0.000138914 0.000274105 17 6 -0.000389109 -0.000502621 -0.000140956 18 6 0.000139021 0.000585936 0.000078258 19 6 -0.000074380 -0.000896187 -0.000131631 20 6 -0.000026223 0.000630033 -0.000240121 21 6 -0.000348926 0.000067272 0.000500439 22 6 -0.000257953 0.000428533 0.000128622 23 6 -0.000167195 0.000216173 0.000353356 24 6 0.000139198 -0.000082125 -0.000487754 25 6 0.000078719 -0.000245258 -0.000043594 26 6 -0.000095193 0.000197988 0.000185797 27 6 0.000119916 -0.000091671 -0.000473675 28 6 -0.000072862 -0.000281527 0.000389038 29 6 0.000068297 -0.000212472 -0.000203872 30 6 -0.000094038 0.000296409 0.000262703 31 6 -0.000009703 0.000896513 -0.000178602 32 1 0.000048558 0.000040982 -0.000101561 33 1 -0.000041863 -0.000079285 0.000062068 34 1 0.000050634 -0.000085769 -0.000271265 35 1 0.000028680 0.000035788 -0.000001682 36 1 0.000029373 0.000082641 -0.000037042 37 1 -0.000036652 0.000042906 0.000052127 38 1 0.000024043 -0.000100165 -0.000043909 39 1 -0.000009397 -0.000022247 0.000064167 40 1 -0.000020167 0.000075906 0.000054800 41 1 0.000027833 -0.000038100 -0.000040673 42 1 -0.000049720 0.000004217 0.000001646 43 1 -0.000068051 -0.000107054 0.000038896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239555 RMS 0.000341534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933573 RMS 0.000222078 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= -1.33D-04 DEPred=-1.47D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 4.2426D-01 2.2279D-01 Trust test= 9.05D-01 RLast= 7.43D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00833 0.01136 0.01145 0.01196 Eigenvalues --- 0.01414 0.01430 0.01561 0.01595 0.01692 Eigenvalues --- 0.01722 0.01795 0.01832 0.01918 0.02038 Eigenvalues --- 0.02051 0.02078 0.02078 0.02123 0.02139 Eigenvalues --- 0.02147 0.02171 0.02181 0.02181 0.02212 Eigenvalues --- 0.02212 0.02215 0.02222 0.02256 0.02293 Eigenvalues --- 0.02324 0.02356 0.02455 0.02497 0.02525 Eigenvalues --- 0.02595 0.03426 0.04488 0.05489 0.06683 Eigenvalues --- 0.07257 0.08219 0.09414 0.11998 0.12846 Eigenvalues --- 0.15977 0.15988 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16064 Eigenvalues --- 0.16209 0.16996 0.19549 0.22001 0.22059 Eigenvalues --- 0.22956 0.23039 0.23475 0.23595 0.23726 Eigenvalues --- 0.23853 0.23957 0.24686 0.24948 0.24967 Eigenvalues --- 0.24976 0.24995 0.24999 0.24999 0.25783 Eigenvalues --- 0.26834 0.27789 0.28230 0.28461 0.34325 Eigenvalues --- 0.34560 0.34658 0.34951 0.35018 0.35298 Eigenvalues --- 0.35361 0.35378 0.35438 0.35491 0.35546 Eigenvalues --- 0.35604 0.35787 0.35798 0.35878 0.36874 Eigenvalues --- 0.39913 0.41021 0.41696 0.42455 0.42807 Eigenvalues --- 0.43810 0.44199 0.44720 0.45496 0.45776 Eigenvalues --- 0.46356 0.46715 0.46769 0.46865 0.48276 Eigenvalues --- 0.48776 0.49442 0.51644 0.52103 0.52528 Eigenvalues --- 0.53493 0.54085 0.54370 0.55894 0.57412 Eigenvalues --- 0.59615 0.63249 1.26739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.11638202D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91500 0.08500 Iteration 1 RMS(Cart)= 0.00957277 RMS(Int)= 0.00010406 Iteration 2 RMS(Cart)= 0.00010970 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34295 0.00026 -0.00014 0.00116 0.00101 3.34396 R2 3.18333 0.00036 -0.00014 0.00102 0.00088 3.18421 R3 2.54351 -0.00061 0.00006 -0.00085 -0.00078 2.54273 R4 2.58768 0.00010 -0.00011 0.00117 0.00106 2.58874 R5 1.82556 0.00033 -0.00016 0.00112 0.00096 1.82652 R6 2.65598 0.00059 -0.00004 0.00091 0.00088 2.65686 R7 2.56716 -0.00007 0.00005 -0.00032 -0.00027 2.56688 R8 2.49415 0.00010 0.00005 -0.00004 0.00000 2.49415 R9 2.55108 0.00054 -0.00002 0.00079 0.00076 2.55184 R10 2.49432 -0.00004 -0.00000 0.00000 -0.00000 2.49432 R11 2.54338 0.00007 -0.00006 0.00033 0.00026 2.54364 R12 2.72242 -0.00027 0.00007 -0.00073 -0.00066 2.72176 R13 2.53379 -0.00026 -0.00006 0.00009 0.00003 2.53381 R14 2.53005 -0.00036 0.00006 -0.00098 -0.00091 2.52914 R15 2.19593 -0.00017 0.00003 -0.00020 -0.00018 2.19575 R16 2.04390 0.00012 -0.00003 0.00035 0.00032 2.04422 R17 2.04127 0.00010 -0.00003 0.00035 0.00031 2.04158 R18 2.92494 -0.00003 0.00006 -0.00026 -0.00020 2.92475 R19 2.05585 -0.00001 -0.00009 0.00040 0.00031 2.05617 R20 2.06501 0.00005 -0.00008 0.00041 0.00033 2.06534 R21 2.95945 -0.00052 0.00062 -0.00394 -0.00332 2.95612 R22 2.78831 0.00009 -0.00020 0.00132 0.00111 2.78942 R23 2.64204 0.00002 -0.00005 0.00029 0.00024 2.64227 R24 2.63627 0.00008 0.00033 -0.00101 -0.00068 2.63558 R25 2.62012 0.00008 -0.00004 0.00030 0.00026 2.62038 R26 2.04729 0.00009 -0.00002 0.00029 0.00027 2.04756 R27 2.63869 0.00017 0.00010 -0.00033 -0.00024 2.63845 R28 2.61204 -0.00053 -0.00002 -0.00034 -0.00036 2.61168 R29 2.05938 -0.00000 -0.00001 0.00009 0.00008 2.05945 R30 2.58558 -0.00041 -0.00003 -0.00024 -0.00027 2.58531 R31 2.61396 -0.00055 -0.00005 -0.00079 -0.00084 2.61312 R32 2.05085 0.00008 -0.00005 0.00018 0.00013 2.05098 R33 2.65082 -0.00012 0.00000 0.00010 0.00010 2.65092 R34 2.04404 -0.00000 -0.00002 0.00009 0.00007 2.04411 R35 2.77927 -0.00003 0.00003 -0.00019 -0.00016 2.77911 R36 2.64750 -0.00010 0.00004 -0.00035 -0.00031 2.64719 R37 2.64801 0.00018 0.00005 0.00006 0.00011 2.64812 R38 2.61873 -0.00020 -0.00003 -0.00016 -0.00019 2.61854 R39 2.04941 0.00011 -0.00005 0.00042 0.00037 2.04978 R40 2.64689 0.00014 0.00005 -0.00001 0.00004 2.64693 R41 2.04899 0.00006 -0.00003 0.00026 0.00023 2.04922 R42 2.64830 -0.00003 0.00003 -0.00019 -0.00016 2.64815 R43 2.70193 -0.00002 -0.00006 0.00023 0.00017 2.70210 R44 2.61718 -0.00018 -0.00004 -0.00006 -0.00011 2.61708 R45 2.04923 0.00009 -0.00003 0.00028 0.00025 2.04948 R46 2.04877 0.00001 -0.00003 0.00015 0.00012 2.04889 A1 1.55576 -0.00043 -0.00009 -0.00064 -0.00073 1.55503 A2 1.90703 -0.00021 0.00033 -0.00227 -0.00194 1.90509 A3 1.78535 0.00068 -0.00009 0.00229 0.00220 1.78755 A4 1.78352 0.00069 -0.00010 0.00255 0.00246 1.78597 A5 1.91731 -0.00047 0.00009 -0.00156 -0.00146 1.91585 A6 2.11231 0.00019 0.00004 0.00036 0.00039 2.11271 A7 2.25279 0.00028 -0.00012 0.00120 0.00108 2.25387 A8 1.95801 -0.00027 -0.00019 -0.00017 -0.00035 1.95766 A9 2.01293 -0.00077 0.00009 -0.00285 -0.00276 2.01017 A10 2.15024 0.00037 -0.00004 0.00133 0.00129 2.15153 A11 2.12001 0.00040 -0.00006 0.00150 0.00144 2.12146 A12 1.92565 -0.00013 -0.00000 -0.00043 -0.00043 1.92522 A13 2.21645 0.00008 0.00007 0.00000 0.00007 2.21652 A14 2.14108 0.00005 -0.00007 0.00043 0.00036 2.14144 A15 1.95627 -0.00005 -0.00008 0.00010 0.00002 1.95629 A16 1.87750 0.00007 0.00022 -0.00009 0.00012 1.87763 A17 1.90929 0.00001 -0.00022 0.00050 0.00028 1.90957 A18 1.92184 0.00001 0.00026 -0.00090 -0.00064 1.92120 A19 1.88525 -0.00008 -0.00005 -0.00061 -0.00066 1.88459 A20 1.91363 0.00004 -0.00013 0.00105 0.00092 1.91455 A21 1.83789 -0.00018 -0.00032 0.00109 0.00077 1.83866 A22 1.95362 0.00026 -0.00001 0.00054 0.00053 1.95415 A23 1.96117 -0.00022 -0.00056 -0.00113 -0.00169 1.95948 A24 1.93004 0.00019 0.00038 0.00009 0.00047 1.93051 A25 1.93892 0.00032 0.00013 0.00088 0.00102 1.93994 A26 1.84433 -0.00034 0.00038 -0.00142 -0.00103 1.84330 A27 2.09023 0.00070 -0.00055 0.00315 0.00259 2.09282 A28 2.12797 -0.00069 0.00069 -0.00342 -0.00274 2.12523 A29 2.06357 -0.00000 -0.00012 0.00019 0.00008 2.06365 A30 2.07542 -0.00014 0.00014 -0.00089 -0.00076 2.07466 A31 2.13601 0.00024 -0.00016 0.00132 0.00116 2.13717 A32 2.07033 -0.00010 0.00005 -0.00069 -0.00064 2.06969 A33 2.06485 0.00007 -0.00007 0.00039 0.00032 2.06517 A34 2.09058 -0.00013 0.00011 -0.00088 -0.00078 2.08980 A35 2.12624 0.00006 -0.00003 0.00059 0.00057 2.12681 A36 2.07199 -0.00017 -0.00004 0.00006 0.00003 2.07201 A37 2.06441 0.00013 0.00002 0.00013 0.00015 2.06457 A38 2.14516 0.00004 0.00003 -0.00020 -0.00017 2.14499 A39 2.08657 0.00035 0.00008 -0.00049 -0.00041 2.08616 A40 2.05221 -0.00019 0.00045 -0.00224 -0.00179 2.05042 A41 2.09230 0.00028 -0.00045 0.00170 0.00125 2.09356 A42 2.13791 -0.00008 -0.00003 0.00068 0.00065 2.13856 A43 2.23139 -0.00086 -0.00040 -0.00167 -0.00207 2.22932 A44 2.04178 0.00038 0.00032 0.00026 0.00058 2.04236 A45 2.00999 0.00048 0.00009 0.00139 0.00148 2.01147 A46 1.96655 0.00041 0.00020 0.00030 0.00050 1.96706 A47 2.19145 -0.00067 -0.00028 -0.00079 -0.00107 2.19039 A48 2.12385 0.00026 0.00006 0.00057 0.00063 2.12448 A49 1.94820 0.00005 0.00007 -0.00004 0.00003 1.94822 A50 2.09928 0.00005 -0.00014 0.00082 0.00069 2.09997 A51 2.23566 -0.00010 0.00007 -0.00079 -0.00072 2.23495 A52 1.99619 0.00024 -0.00000 0.00056 0.00056 1.99675 A53 2.09868 -0.00017 0.00003 -0.00048 -0.00045 2.09823 A54 2.18826 -0.00007 -0.00003 -0.00008 -0.00011 2.18815 A55 2.12198 0.00003 -0.00012 0.00061 0.00049 2.12246 A56 2.08033 0.00000 0.00005 -0.00025 -0.00020 2.08013 A57 2.08088 -0.00004 0.00007 -0.00036 -0.00029 2.08059 A58 2.10487 -0.00001 -0.00005 0.00012 0.00008 2.10495 A59 2.10849 -0.00003 0.00007 -0.00036 -0.00029 2.10819 A60 2.06981 0.00004 -0.00002 0.00024 0.00022 2.07003 A61 2.08897 0.00010 -0.00006 0.00053 0.00047 2.08944 A62 2.09978 -0.00002 -0.00006 0.00021 0.00014 2.09993 A63 2.09443 -0.00007 0.00012 -0.00074 -0.00062 2.09381 A64 2.09754 -0.00011 0.00013 -0.00085 -0.00072 2.09682 A65 2.09186 0.00023 -0.00004 0.00083 0.00080 2.09266 A66 2.09378 -0.00012 -0.00010 0.00002 -0.00008 2.09371 A67 2.08832 0.00004 -0.00010 0.00054 0.00044 2.08876 A68 2.09413 -0.00007 0.00013 -0.00078 -0.00066 2.09347 A69 2.10073 0.00002 -0.00003 0.00025 0.00022 2.10095 A70 2.10578 0.00001 0.00000 0.00002 0.00002 2.10581 A71 2.07903 -0.00007 0.00010 -0.00066 -0.00056 2.07847 A72 2.09837 0.00006 -0.00010 0.00064 0.00054 2.09891 A73 3.15202 -0.00093 -0.00136 -0.03531 -0.03667 3.11535 A74 3.14199 -0.00004 -0.00009 -0.00129 -0.00138 3.14061 D1 -0.00761 0.00008 0.00086 -0.00001 0.00085 -0.00676 D2 3.07912 0.00008 0.00042 0.00175 0.00218 3.08130 D3 0.00175 -0.00007 -0.00092 0.00047 -0.00045 0.00130 D4 3.13441 -0.00003 -0.00022 -0.00044 -0.00066 3.13375 D5 -2.88489 -0.00004 -0.00118 0.00551 0.00433 -2.88056 D6 -0.78688 0.00023 -0.00092 0.00659 0.00567 -0.78121 D7 1.28527 -0.00019 -0.00082 0.00437 0.00356 1.28882 D8 0.00046 0.00015 0.00044 0.00267 0.00310 0.00356 D9 3.13754 -0.00004 -0.00007 -0.00092 -0.00099 3.13655 D10 -0.00449 -0.00006 -0.00014 -0.00115 -0.00129 -0.00577 D11 3.13872 -0.00007 0.00003 -0.00226 -0.00223 3.13649 D12 -0.00624 0.00011 0.00042 0.00206 0.00248 -0.00375 D13 -3.10927 0.00009 0.00023 0.00201 0.00224 -3.10703 D14 0.00359 -0.00016 -0.00054 -0.00297 -0.00351 0.00008 D15 -3.13357 0.00002 -0.00004 0.00055 0.00051 -3.13307 D16 0.00711 -0.00004 -0.00018 -0.00059 -0.00077 0.00634 D17 -3.13602 -0.00003 -0.00035 0.00047 0.00012 -3.13589 D18 3.10613 -0.00001 0.00003 -0.00056 -0.00053 3.10560 D19 -0.03699 -0.00000 -0.00013 0.00050 0.00036 -0.03663 D20 1.78192 0.00007 0.00056 -0.00074 -0.00018 1.78174 D21 -0.33313 0.00004 0.00015 0.00037 0.00052 -0.33261 D22 -2.41065 -0.00006 0.00030 -0.00111 -0.00082 -2.41146 D23 -1.31295 0.00006 0.00033 -0.00074 -0.00041 -1.31335 D24 2.85519 0.00002 -0.00009 0.00038 0.00029 2.85548 D25 0.77767 -0.00007 0.00007 -0.00111 -0.00104 0.77663 D26 0.01155 -0.00006 -0.00055 -0.00047 -0.00102 0.01053 D27 -3.07760 -0.00003 -0.00012 -0.00211 -0.00223 -3.07983 D28 -0.01038 0.00001 -0.00016 0.00084 0.00068 -0.00970 D29 -3.14139 0.00003 0.00017 0.00031 0.00047 -3.14091 D30 1.14809 0.00010 -0.00042 -0.00467 -0.00509 1.14300 D31 -0.96540 -0.00021 -0.00043 -0.00602 -0.00644 -0.97184 D32 -3.00759 -0.00010 -0.00122 -0.00486 -0.00608 -3.01367 D33 -3.04578 0.00017 -0.00003 -0.00533 -0.00535 -3.05114 D34 1.12391 -0.00014 -0.00003 -0.00667 -0.00671 1.11721 D35 -0.91828 -0.00004 -0.00083 -0.00552 -0.00635 -0.92462 D36 -0.95651 0.00017 -0.00006 -0.00494 -0.00500 -0.96152 D37 -3.07000 -0.00013 -0.00007 -0.00629 -0.00636 -3.07636 D38 1.17099 -0.00003 -0.00087 -0.00514 -0.00600 1.16499 D39 -0.03644 -0.00028 -0.00156 0.00061 -0.00095 -0.03739 D40 -3.11989 -0.00032 -0.00187 0.00237 0.00050 -3.11939 D41 2.00690 -0.00022 -0.00171 0.00236 0.00065 2.00755 D42 -1.07654 -0.00026 -0.00203 0.00412 0.00209 -1.07445 D43 -2.17655 0.00007 -0.00111 0.00261 0.00150 -2.17505 D44 1.02319 0.00002 -0.00143 0.00437 0.00295 1.02614 D45 0.10484 -0.00013 -0.00071 -0.00270 -0.00341 0.10143 D46 -3.02847 -0.00011 -0.00106 -0.00028 -0.00134 -3.02981 D47 -1.94916 0.00002 -0.00003 -0.00393 -0.00395 -1.95311 D48 1.20072 0.00005 -0.00038 -0.00151 -0.00189 1.19883 D49 2.24012 -0.00017 -0.00080 -0.00365 -0.00444 2.23567 D50 -0.89319 -0.00015 -0.00115 -0.00123 -0.00238 -0.89557 D51 -3.10799 0.00002 -0.00031 0.00171 0.00139 -3.10660 D52 -0.02454 -0.00011 0.00028 -0.00369 -0.00342 -0.02795 D53 -0.02242 0.00004 0.00002 -0.00012 -0.00010 -0.02252 D54 3.06104 -0.00009 0.00061 -0.00552 -0.00491 3.05613 D55 0.06012 -0.00020 0.00082 -0.00601 -0.00519 0.05493 D56 -3.12348 0.00000 0.00012 -0.00199 -0.00186 -3.12534 D57 -3.02418 -0.00026 0.00052 -0.00437 -0.00385 -3.02802 D58 0.07541 -0.00006 -0.00017 -0.00035 -0.00052 0.07489 D59 3.14027 -0.00007 -0.00022 -0.00067 -0.00089 3.13938 D60 -0.06068 0.00002 0.00002 0.00134 0.00136 -0.05931 D61 0.05461 0.00005 -0.00078 0.00445 0.00367 0.05828 D62 3.13684 0.00014 -0.00054 0.00646 0.00592 -3.14042 D63 -3.10902 0.00003 0.00032 0.00004 0.00036 -3.10866 D64 0.09193 0.00005 0.00011 0.00019 0.00030 0.09223 D65 0.09278 -0.00006 0.00009 -0.00205 -0.00196 0.09082 D66 -2.98945 -0.00005 -0.00013 -0.00190 -0.00202 -2.99147 D67 -0.03993 0.00004 -0.00023 0.00154 0.00131 -0.03862 D68 3.03939 0.00003 -0.00001 0.00140 0.00138 3.04078 D69 3.05487 0.00022 -0.00040 0.00365 0.00325 3.05812 D70 -0.04378 0.00002 0.00028 -0.00037 -0.00008 -0.04386 D71 0.08459 -0.00007 -0.00003 -0.00209 -0.00212 0.08247 D72 -3.11650 -0.00007 -0.00050 -0.00018 -0.00068 -3.11718 D73 -3.06516 -0.00009 0.00032 -0.00447 -0.00415 -3.06931 D74 0.01693 -0.00009 -0.00015 -0.00257 -0.00272 0.01422 D75 0.00447 0.00005 0.00083 -0.00085 -0.00002 0.00444 D76 3.13484 0.00004 0.00048 -0.00029 0.00020 3.13504 D77 -3.12732 0.00001 0.00007 0.00013 0.00020 -3.12712 D78 0.00305 -0.00000 -0.00028 0.00070 0.00042 0.00347 D79 -3.05777 -0.00004 -0.00011 -0.00212 -0.00223 -3.06000 D80 0.08309 -0.00003 -0.00008 -0.00195 -0.00202 0.08107 D81 0.09565 -0.00003 0.00026 -0.00272 -0.00247 0.09318 D82 -3.04668 -0.00002 0.00029 -0.00255 -0.00226 -3.04894 D83 -3.13911 0.00001 -0.00001 0.00023 0.00022 -3.13889 D84 0.00929 0.00001 -0.00004 0.00032 0.00028 0.00957 D85 0.00322 -0.00000 -0.00005 0.00005 0.00001 0.00323 D86 -3.13157 -0.00000 -0.00008 0.00015 0.00007 -3.13149 D87 3.13943 -0.00001 0.00002 -0.00027 -0.00025 3.13917 D88 -0.00072 -0.00001 0.00001 -0.00042 -0.00040 -0.00113 D89 -0.00288 0.00000 0.00006 -0.00011 -0.00005 -0.00293 D90 3.14016 -0.00000 0.00005 -0.00025 -0.00020 3.13996 D91 -0.00125 0.00000 0.00000 0.00003 0.00003 -0.00122 D92 -3.14055 0.00000 -0.00001 0.00008 0.00007 -3.14048 D93 3.13368 0.00000 0.00003 -0.00006 -0.00003 3.13365 D94 -0.00562 0.00000 0.00002 -0.00002 0.00000 -0.00562 D95 -0.00109 0.00000 0.00004 -0.00007 -0.00003 -0.00113 D96 3.14153 0.00000 0.00002 -0.00006 -0.00004 3.14149 D97 3.13822 0.00000 0.00004 -0.00011 -0.00007 3.13815 D98 -0.00234 -0.00000 0.00003 -0.00010 -0.00008 -0.00242 D99 0.00143 -0.00000 -0.00003 0.00002 -0.00001 0.00142 D100 -3.14106 -0.00000 -0.00002 0.00007 0.00005 -3.14101 D101 -3.14120 -0.00000 -0.00001 0.00001 -0.00000 -3.14120 D102 -0.00050 0.00000 -0.00001 0.00006 0.00005 -0.00044 D103 0.00058 -0.00000 -0.00002 0.00007 0.00005 0.00063 D104 3.14071 0.00001 -0.00001 0.00021 0.00020 3.14091 D105 -3.14012 -0.00000 -0.00002 0.00002 -0.00000 -3.14012 D106 0.00001 0.00000 -0.00002 0.00016 0.00015 0.00016 Item Value Threshold Converged? Maximum Force 0.000934 0.000002 NO RMS Force 0.000222 0.000001 NO Maximum Displacement 0.077695 0.000006 NO RMS Displacement 0.009581 0.000004 NO Predicted change in Energy=-3.565793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190706 5.352550 7.722865 2 9 0 -0.355517 7.431954 1.479980 3 9 0 2.981416 10.147332 4.806830 4 8 0 2.729239 5.923952 5.042735 5 1 0 1.782164 5.737046 4.994340 6 7 0 5.153897 6.085811 1.622475 7 7 0 4.906416 8.146221 2.520296 8 7 0 4.747319 7.194098 3.464578 9 7 0 1.884334 7.722945 8.746618 10 7 0 -0.108852 9.130880 15.949131 11 6 0 5.147587 7.431435 1.437175 12 6 0 4.893307 5.975588 2.911640 13 6 0 4.419127 7.542579 4.822998 14 6 0 2.920969 7.313583 5.136825 15 6 0 2.020546 8.098193 4.126527 16 6 0 1.192805 7.399678 3.242235 17 6 0 0.435243 8.115297 2.327482 18 6 0 0.423672 9.511372 2.312149 19 6 0 1.272984 10.191891 3.163970 20 6 0 2.066497 9.488677 4.028548 21 6 0 2.570237 7.837568 6.471478 22 6 0 2.207071 7.117373 7.594677 23 6 0 1.755840 5.500966 9.344013 24 6 0 1.638147 6.845422 9.726700 25 6 0 1.266104 7.319253 11.068287 26 6 0 1.096313 6.432376 12.139248 27 6 0 0.742379 6.901301 13.394211 28 6 0 0.553977 8.274733 13.594537 29 6 0 0.724036 9.170812 12.530641 30 6 0 1.077516 8.691548 11.280322 31 6 0 0.188590 8.762909 14.887890 32 1 0 5.333064 7.899562 0.479756 33 1 0 4.802255 5.061784 3.480713 34 1 0 1.163162 6.317175 3.205778 35 1 0 -0.296538 10.014889 1.667581 36 1 0 2.586783 8.915377 6.597974 37 1 0 1.595401 4.618946 9.949300 38 1 0 1.244917 5.366182 12.006162 39 1 0 0.613173 6.210692 14.220219 40 1 0 0.577897 10.233674 12.689364 41 1 0 1.210944 9.376360 10.450395 42 1 0 4.674341 8.590834 4.964195 43 1 0 5.005535 6.925182 5.508160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.055550 0.000000 3 F 5.667311 5.438412 0.000000 4 O 2.792778 4.948031 4.237474 0.000000 5 H 2.785604 4.448946 4.574275 0.966554 0.000000 6 N 6.821505 5.673275 5.599620 4.195634 4.781181 7 N 6.499723 5.411134 3.596986 4.005157 4.656820 8 N 5.297223 5.480342 3.693460 2.859458 3.640785 9 N 2.600136 7.609576 4.754279 4.203450 4.246625 10 N 9.339979 14.570639 11.607489 11.717023 11.623317 11 C 7.250849 5.503270 4.839728 4.595757 5.181742 12 C 5.553387 5.632123 4.964929 3.037668 3.751500 13 C 4.262783 5.829685 2.975233 2.350311 3.200450 14 C 3.326640 4.911404 2.853539 1.405948 1.950038 15 C 4.527820 3.618530 2.363272 2.463535 2.526844 16 C 5.026189 2.346037 3.632724 2.789300 2.486274 17 C 6.310672 1.345555 4.093816 4.175765 3.818692 18 C 7.049401 2.371418 3.629040 5.063726 4.825472 19 C 6.711554 3.620096 2.370594 4.885258 4.843053 20 C 5.547157 4.073262 1.369900 3.764980 3.884371 21 C 2.808082 5.799966 2.876653 2.393431 2.686110 22 C 1.769548 6.637420 4.189553 2.865192 2.974492 23 C 1.685010 8.368366 6.608842 4.430284 4.356154 24 C 2.559169 8.504534 6.075533 4.896847 4.862558 25 C 3.989318 9.725121 7.081396 6.355698 6.297819 26 C 4.676340 10.804025 8.433200 7.299687 7.211351 27 C 6.054787 11.976471 9.449504 8.640021 8.543680 28 C 6.759776 12.177846 9.307141 9.131881 9.050507 29 C 6.312286 11.238602 8.105962 8.404265 8.349025 30 C 5.004358 9.984331 6.902915 7.021059 6.981345 31 C 8.183924 13.484790 10.551980 10.556593 10.467935 32 H 8.296042 5.794744 5.413528 5.612818 6.137332 33 H 4.990048 6.018576 5.562090 2.735076 3.444996 34 H 4.731851 2.554897 4.532054 2.445737 1.979562 35 H 8.036806 2.590411 4.540639 6.105961 5.804159 36 H 3.757126 6.086997 2.209445 3.374565 3.649773 37 H 2.418590 9.135014 7.676528 5.202211 5.082977 38 H 4.386495 10.845705 8.815056 7.141683 7.042147 39 H 6.740967 12.835246 10.474617 9.422641 9.311699 40 H 7.147911 11.591859 8.241281 9.037307 8.993515 41 H 4.958871 9.311437 5.964796 6.592960 6.583269 42 H 4.925970 6.227538 2.305091 3.301795 4.063213 43 H 3.911694 6.724874 3.869260 2.529942 3.473586 6 7 8 9 10 6 N 0.000000 7 N 2.261110 0.000000 8 N 2.187910 1.350378 0.000000 9 N 8.007725 6.933919 6.031277 0.000000 10 N 15.563484 14.368579 13.535050 7.604687 0.000000 11 C 1.358337 1.319937 2.080122 8.010104 15.527883 12 C 1.319850 2.205668 1.346038 6.793684 14.316202 13 C 3.592409 2.429870 1.440296 4.674666 12.116771 14 C 4.340973 3.388438 2.479162 3.777935 11.374899 15 C 4.487521 3.303109 2.948026 4.637306 12.057145 16 C 4.476619 3.856090 3.567390 5.557063 12.890173 17 C 5.184741 4.475436 4.553636 6.592353 13.670288 18 C 5.880914 4.690624 5.039026 6.836256 13.652678 19 C 5.856414 4.219113 4.598711 6.134770 12.903316 20 C 5.186591 3.484560 3.573509 5.040950 12.122724 21 C 5.766869 4.600526 3.767650 2.379047 9.933584 22 C 6.739073 5.839035 4.849378 1.340837 8.900259 23 C 8.456417 7.967849 6.810536 2.304470 7.764080 24 C 8.866564 8.019097 7.000192 1.338362 6.855215 25 C 10.288813 9.327588 8.363666 2.436251 5.384713 26 C 11.277704 10.487058 9.442455 3.714361 4.821779 27 C 12.597630 11.710297 10.710877 4.855850 3.496174 28 C 13.010799 11.899540 11.016712 5.057335 2.591610 29 C 12.170825 10.897206 10.113738 4.214432 3.518717 30 C 10.801886 9.575798 8.763313 2.829982 4.837175 31 C 14.415005 13.251248 12.399002 6.455408 1.161941 32 H 2.151186 2.099208 3.122490 8.959126 16.444822 33 H 2.150659 3.232182 2.133082 6.582233 14.004926 34 H 4.299575 4.222232 3.698940 5.761700 13.112132 35 H 6.719147 5.593726 6.051988 7.753837 14.310114 36 H 6.273126 4.753920 4.177186 2.555778 9.734322 37 H 9.173363 8.865359 7.656213 3.341367 7.698052 38 H 11.118406 10.541198 9.410991 4.072814 5.617174 39 H 13.391674 12.612153 11.564690 5.819198 3.469576 40 H 12.673617 11.247377 10.569758 4.853430 3.509111 41 H 10.213068 8.834943 8.128336 2.467811 5.660232 42 H 4.203832 2.494831 2.050621 4.779549 11.993307 43 H 3.978078 3.229255 2.077310 4.567924 11.833678 11 12 13 14 15 11 C 0.000000 12 C 2.087630 0.000000 13 C 3.465083 2.516664 0.000000 14 C 4.319622 3.260644 1.547709 0.000000 15 C 4.177986 3.772818 2.558704 1.564313 0.000000 16 C 4.347361 3.978824 3.595606 2.565820 1.398231 17 C 4.844223 4.979351 4.735709 3.835882 2.397925 18 C 5.235178 5.730515 5.113136 4.364123 2.799831 19 C 5.061076 5.563059 4.435025 3.859103 2.422590 20 C 4.521126 4.645443 3.154888 2.586395 1.394690 21 C 5.670263 4.640697 2.494574 1.476099 2.422577 22 C 6.830820 5.518186 3.571582 2.566941 3.608998 23 C 8.817525 7.172474 5.630352 4.726895 5.834194 24 C 9.020854 7.602481 5.680332 4.788711 5.751313 25 C 10.384451 9.027343 6.999647 6.157990 7.025949 26 C 11.486745 9.988722 8.111791 7.289706 8.236070 27 C 12.753729 11.312446 9.348551 8.549892 9.431661 28 C 13.023588 11.757556 9.613289 8.835120 9.582547 29 C 12.068895 10.959811 8.701299 7.933746 8.570915 30 C 10.725712 9.590179 7.360946 6.560461 7.240038 31 C 14.397438 13.165641 10.985842 10.229844 10.936400 32 H 1.081756 3.131952 4.452692 5.277298 4.930636 33 H 3.148103 1.080358 2.846552 3.369354 4.168304 34 H 4.499464 3.757284 3.836446 2.794935 2.180576 35 H 6.030408 6.693141 6.189222 5.448400 3.884459 36 H 5.949256 5.248949 2.896998 2.193713 2.663919 37 H 9.642841 7.889570 6.542173 5.672575 6.796366 38 H 11.454240 9.817966 8.149244 7.334120 8.375807 39 H 13.618273 12.093750 10.225800 9.436648 10.364651 40 H 12.463803 11.504692 9.158426 8.429576 8.942242 41 H 10.025868 9.053059 6.732220 5.950903 6.502343 42 H 3.742732 3.331732 1.088076 2.176117 2.826129 43 H 4.104801 2.766991 1.092932 2.152709 3.492137 16 17 18 19 20 16 C 0.000000 17 C 1.386645 0.000000 18 C 2.432258 1.396208 0.000000 19 C 2.794460 2.390349 1.382040 0.000000 20 C 2.396986 2.727781 2.376008 1.368089 0.000000 21 C 3.537947 4.669908 4.970853 4.262079 2.991291 22 C 4.477966 5.646112 6.067689 5.473239 4.284871 23 C 6.415123 7.603316 8.203971 7.773729 6.652256 24 C 6.523328 7.603156 7.972314 7.375745 6.295968 25 C 7.826808 8.816217 9.065595 8.410132 7.409787 26 C 8.949961 9.976973 10.320103 9.732460 8.721564 27 C 10.174176 11.137352 11.389738 10.759524 9.806296 28 C 10.408841 11.268809 11.350706 10.629637 9.760610 29 C 9.467373 10.261675 10.228577 9.438140 8.613293 30 C 8.142055 8.994328 9.029272 8.256174 7.362181 31 C 11.768098 12.579511 12.600188 11.860363 11.044391 32 H 5.002292 5.239207 5.482493 5.379966 5.078354 33 H 4.307058 5.452035 6.351092 6.234909 5.232770 34 H 1.083522 2.129440 3.398281 3.876498 3.398734 35 H 3.396617 2.139959 1.089816 2.175755 3.381568 36 H 3.937194 4.848336 4.837619 3.892036 2.683527 37 H 7.271813 8.465373 9.145209 8.786488 7.680593 38 H 8.996902 10.094061 10.575015 10.073362 9.017333 39 H 11.057386 12.045596 12.358500 11.769705 10.804050 40 H 9.882200 10.577168 10.403466 9.550813 8.819335 41 H 7.474300 8.256737 8.177351 7.332184 6.479560 42 H 4.062645 5.014812 5.094008 4.168144 2.912457 43 H 4.460546 5.693914 6.156000 5.486215 4.171175 21 22 23 24 25 21 C 0.000000 22 C 1.382804 0.000000 23 C 3.791360 2.424161 0.000000 24 C 3.528401 2.223320 1.402806 0.000000 25 C 4.806253 3.604461 2.553259 1.470642 0.000000 26 C 6.022510 4.728226 3.019245 2.506906 1.400834 27 C 7.220934 5.985533 4.403651 3.775733 2.420515 28 C 7.415820 6.330127 5.215862 4.263627 2.793207 29 C 6.472979 5.547949 4.968600 3.755679 2.420865 30 C 5.107101 4.163880 3.793314 2.477141 1.401327 31 C 8.795709 7.744224 6.620508 5.693493 4.223098 32 H 6.598317 7.810618 9.855194 10.013471 11.357549 33 H 4.650973 5.280637 6.622070 7.225323 8.670167 34 H 3.867331 4.581757 6.220562 6.559502 7.926777 35 H 6.003045 7.056495 9.138674 8.873439 9.903614 36 H 1.085333 2.090554 4.459754 3.869567 4.927018 37 H 4.837879 3.487194 1.081698 2.237985 2.941467 38 H 6.204591 4.842893 2.714084 2.745675 2.166690 39 H 8.155968 6.874619 5.058339 4.652437 3.404395 40 H 6.955060 6.190426 5.914174 4.624041 3.405197 41 H 4.477426 3.774972 4.066900 2.666811 2.148610 42 H 2.695657 3.895888 6.103093 5.911547 7.105838 43 H 2.773284 3.495982 5.225196 5.398309 6.712201 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.409621 1.400694 0.000000 29 C 2.791202 2.428326 1.401339 0.000000 30 C 2.417015 2.790310 2.409028 1.384897 0.000000 31 C 3.716232 2.450173 1.429891 2.451471 3.716158 32 H 12.491855 13.742419 13.963449 12.964685 11.635685 33 H 9.517497 10.869400 11.430675 10.743238 9.374580 34 H 8.934462 10.213835 10.589119 9.761616 8.416842 35 H 11.154830 12.177341 12.083203 10.943497 9.800206 36 H 6.252400 7.324423 7.314001 6.223473 4.924669 37 H 2.886779 4.219503 5.266602 5.304911 4.315775 38 H 1.084696 2.129745 3.385262 3.875771 3.407775 39 H 2.147792 1.084400 2.157602 3.410172 3.874694 40 H 3.875725 3.410069 2.158091 1.084539 2.147829 41 H 3.395940 3.874471 3.395706 2.146335 1.084228 42 H 8.303168 9.454101 9.568705 8.555255 7.269164 43 H 7.713378 8.964645 9.328834 8.525803 7.201891 31 32 33 34 35 31 C 0.000000 32 H 15.323359 0.000000 33 H 12.849433 4.164192 0.000000 34 H 11.975105 5.227163 3.859352 0.000000 35 H 13.288318 6.130086 7.336102 4.262612 0.000000 36 H 8.631181 6.782812 5.429163 4.503814 5.816463 37 H 6.598578 10.696019 7.233438 6.967488 10.063921 38 H 4.577984 12.489556 9.242867 8.851996 11.439966 39 H 2.672053 14.626346 11.584705 11.028678 13.147936 40 H 2.673617 13.309178 11.375100 10.277154 11.058581 41 H 4.594877 10.889740 8.949276 7.864182 8.934094 42 H 10.891800 4.584972 3.830310 4.537613 6.132311 43 H 10.703249 5.132401 2.761180 4.520449 7.239358 36 37 38 39 40 36 H 0.000000 37 H 5.538370 0.000000 38 H 6.606504 2.216277 0.000000 39 H 8.325208 4.662530 2.452416 0.000000 40 H 6.548173 6.329963 4.960258 4.304549 0.000000 41 H 4.116623 4.799155 4.301523 4.958867 2.479661 42 H 2.670666 7.078632 8.470457 10.384226 8.897079 43 H 3.316463 6.055696 7.667905 9.782807 9.061997 41 42 43 41 H 0.000000 42 H 6.535331 0.000000 43 H 6.695736 1.783251 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168505 0.0584805 0.0553517 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3834890057 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000398 0.001429 -0.002303 Rot= 1.000000 -0.000106 -0.000022 -0.000037 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 778. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1692 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2358. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2835 2588. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09851963 A.U. after 10 cycles NFock= 10 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 0.000169069 -0.000240039 -0.000147462 2 9 0.000168091 0.000110850 0.000178625 3 9 -0.000210515 0.000200626 -0.000085991 4 8 -0.000154413 -0.000448543 0.000239741 5 1 0.000140419 0.000002953 -0.000105144 6 7 -0.000160413 -0.000260928 0.000163213 7 7 -0.000148725 0.000263952 -0.000024753 8 7 0.000003179 -0.000049698 0.000020837 9 7 0.000056294 0.000051790 -0.000227387 10 7 -0.000005259 0.001003574 -0.000270001 11 6 0.000120177 -0.000025841 0.000391079 12 6 0.000078041 -0.000081881 -0.000418409 13 6 0.000210611 -0.000026722 -0.000080673 14 6 0.000390941 0.000664054 -0.000374552 15 6 -0.000252736 -0.000666853 -0.000103149 16 6 0.000047581 0.000163390 0.000076265 17 6 -0.000150935 -0.000462099 -0.000134391 18 6 0.000087106 0.000578153 0.000065198 19 6 0.000111573 -0.000503582 0.000008132 20 6 -0.000165635 0.000730592 0.000052738 21 6 -0.000161831 0.000054236 0.000182642 22 6 -0.000199115 0.000248082 0.000181628 23 6 -0.000128387 0.000166224 0.000153097 24 6 0.000120403 -0.000270622 -0.000112919 25 6 0.000033222 -0.000019153 0.000003314 26 6 -0.000061480 0.000041218 0.000159777 27 6 0.000000051 -0.000237940 0.000127712 28 6 -0.000013398 0.001296893 -0.000360840 29 6 0.000089298 -0.000167511 -0.000277859 30 6 -0.000049391 0.000294457 0.000085054 31 6 0.000017157 -0.002164385 0.000594814 32 1 -0.000019874 -0.000013201 0.000062931 33 1 0.000019743 0.000020687 -0.000024637 34 1 -0.000013553 -0.000035399 -0.000054396 35 1 0.000006609 -0.000005028 0.000032283 36 1 0.000071190 -0.000048834 0.000025755 37 1 -0.000008318 0.000028880 -0.000010050 38 1 -0.000021116 0.000027323 0.000043618 39 1 0.000006272 -0.000004818 -0.000012610 40 1 0.000010850 0.000010537 -0.000029044 41 1 -0.000000694 -0.000030683 0.000020500 42 1 -0.000010090 -0.000183917 0.000063504 43 1 -0.000021997 -0.000010793 -0.000078193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164385 RMS 0.000313358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002275676 RMS 0.000199863 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= 8.58D-06 DEPred=-3.57D-05 R=-2.41D-01 Trust test=-2.41D-01 RLast= 4.65D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00840 0.01065 0.01151 0.01200 Eigenvalues --- 0.01307 0.01433 0.01564 0.01652 0.01693 Eigenvalues --- 0.01725 0.01796 0.01832 0.01958 0.02042 Eigenvalues --- 0.02078 0.02078 0.02100 0.02124 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02203 0.02212 Eigenvalues --- 0.02215 0.02218 0.02254 0.02288 0.02296 Eigenvalues --- 0.02327 0.02454 0.02474 0.02524 0.02556 Eigenvalues --- 0.03321 0.04453 0.05403 0.05879 0.07119 Eigenvalues --- 0.07267 0.08153 0.09382 0.11371 0.12835 Eigenvalues --- 0.15643 0.15982 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16020 Eigenvalues --- 0.16202 0.17070 0.19883 0.21833 0.22137 Eigenvalues --- 0.22521 0.22985 0.23466 0.23531 0.23650 Eigenvalues --- 0.23727 0.23913 0.24520 0.24890 0.24967 Eigenvalues --- 0.24979 0.24994 0.24999 0.25474 0.25821 Eigenvalues --- 0.26894 0.27715 0.28241 0.28588 0.33142 Eigenvalues --- 0.34335 0.34579 0.34950 0.35070 0.35194 Eigenvalues --- 0.35316 0.35369 0.35384 0.35440 0.35528 Eigenvalues --- 0.35614 0.35793 0.35802 0.35880 0.36547 Eigenvalues --- 0.39888 0.41019 0.41698 0.42447 0.43036 Eigenvalues --- 0.43807 0.44131 0.44251 0.45515 0.45660 Eigenvalues --- 0.46204 0.46714 0.46762 0.46832 0.48209 Eigenvalues --- 0.48714 0.49729 0.51595 0.52069 0.52837 Eigenvalues --- 0.53339 0.54096 0.54448 0.56028 0.57346 Eigenvalues --- 0.59596 0.63382 1.26698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.66527684D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56698 0.48345 -0.05042 Iteration 1 RMS(Cart)= 0.00527773 RMS(Int)= 0.00005601 Iteration 2 RMS(Cart)= 0.00005715 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34396 0.00018 -0.00036 0.00081 0.00045 3.34441 R2 3.18421 0.00011 -0.00030 0.00065 0.00035 3.18456 R3 2.54273 -0.00027 0.00030 -0.00066 -0.00036 2.54237 R4 2.58874 -0.00009 -0.00039 0.00053 0.00014 2.58887 R5 1.82652 -0.00013 -0.00032 0.00047 0.00015 1.82668 R6 2.65686 0.00043 -0.00036 0.00090 0.00054 2.65740 R7 2.56688 0.00011 0.00009 -0.00009 0.00000 2.56689 R8 2.49415 -0.00039 -0.00003 -0.00015 -0.00018 2.49397 R9 2.55184 -0.00011 -0.00032 0.00046 0.00015 2.55199 R10 2.49432 -0.00009 0.00000 -0.00006 -0.00005 2.49427 R11 2.54364 0.00019 -0.00008 0.00025 0.00017 2.54381 R12 2.72176 -0.00015 0.00025 -0.00053 -0.00028 2.72149 R13 2.53381 -0.00022 0.00003 -0.00018 -0.00015 2.53366 R14 2.52914 0.00006 0.00036 -0.00051 -0.00015 2.52898 R15 2.19575 0.00007 0.00006 -0.00008 -0.00002 2.19573 R16 2.04422 -0.00007 -0.00012 0.00014 0.00002 2.04424 R17 2.04158 -0.00003 -0.00011 0.00016 0.00005 2.04163 R18 2.92475 0.00001 0.00005 -0.00010 -0.00005 2.92470 R19 2.05617 -0.00017 -0.00009 0.00002 -0.00006 2.05610 R20 2.06534 -0.00005 -0.00010 0.00012 0.00002 2.06536 R21 2.95612 0.00024 0.00107 -0.00135 -0.00028 2.95585 R22 2.78942 0.00015 -0.00036 0.00074 0.00038 2.78981 R23 2.64227 -0.00006 -0.00007 0.00007 0.00000 2.64227 R24 2.63558 0.00071 0.00010 0.00035 0.00046 2.63604 R25 2.62038 -0.00003 -0.00009 0.00013 0.00004 2.62042 R26 2.04756 0.00004 -0.00011 0.00022 0.00011 2.04767 R27 2.63845 0.00028 0.00004 0.00011 0.00016 2.63861 R28 2.61168 -0.00030 0.00016 -0.00051 -0.00035 2.61133 R29 2.05945 -0.00003 -0.00003 0.00002 -0.00001 2.05945 R30 2.58531 -0.00034 0.00013 -0.00043 -0.00029 2.58502 R31 2.61312 -0.00008 0.00039 -0.00066 -0.00027 2.61285 R32 2.05098 -0.00004 -0.00002 -0.00005 -0.00008 2.05091 R33 2.65092 -0.00015 -0.00005 -0.00007 -0.00011 2.65080 R34 2.04411 -0.00003 -0.00002 0.00001 -0.00001 2.04410 R35 2.77911 0.00009 0.00006 -0.00001 0.00004 2.77916 R36 2.64719 0.00011 0.00011 -0.00010 0.00000 2.64720 R37 2.64812 0.00014 -0.00008 0.00022 0.00014 2.64827 R38 2.61854 -0.00017 0.00010 -0.00027 -0.00017 2.61837 R39 2.04978 -0.00004 -0.00013 0.00018 0.00006 2.04983 R40 2.64693 0.00006 -0.00005 0.00011 0.00007 2.64699 R41 2.04922 -0.00001 -0.00008 0.00013 0.00005 2.04927 R42 2.64815 0.00014 0.00005 0.00001 0.00006 2.64820 R43 2.70210 -0.00011 -0.00004 -0.00001 -0.00005 2.70205 R44 2.61708 -0.00015 0.00007 -0.00021 -0.00013 2.61694 R45 2.04948 0.00000 -0.00009 0.00016 0.00006 2.04955 R46 2.04889 -0.00004 -0.00003 0.00003 -0.00001 2.04889 A1 1.55503 -0.00012 0.00037 -0.00072 -0.00036 1.55468 A2 1.90509 0.00006 0.00064 -0.00100 -0.00035 1.90474 A3 1.78755 -0.00015 -0.00090 0.00125 0.00035 1.78790 A4 1.78597 -0.00028 -0.00101 0.00130 0.00030 1.78627 A5 1.91585 0.00012 0.00058 -0.00079 -0.00021 1.91564 A6 2.11271 -0.00017 -0.00019 0.00007 -0.00012 2.11258 A7 2.25387 0.00005 -0.00039 0.00072 0.00032 2.25419 A8 1.95766 -0.00007 0.00026 -0.00051 -0.00024 1.95742 A9 2.01017 0.00027 0.00114 -0.00150 -0.00036 2.00981 A10 2.15153 -0.00012 -0.00054 0.00073 0.00019 2.15172 A11 2.12146 -0.00015 -0.00059 0.00075 0.00016 2.12162 A12 1.92522 0.00003 0.00019 -0.00027 -0.00008 1.92514 A13 2.21652 -0.00003 -0.00007 0.00007 0.00000 2.21652 A14 2.14144 -0.00000 -0.00012 0.00020 0.00008 2.14152 A15 1.95629 -0.00017 0.00004 -0.00026 -0.00021 1.95607 A16 1.87763 0.00010 -0.00018 0.00059 0.00041 1.87804 A17 1.90957 0.00000 0.00001 -0.00018 -0.00017 1.90939 A18 1.92120 0.00006 0.00012 -0.00003 0.00009 1.92129 A19 1.88459 0.00004 0.00032 -0.00059 -0.00027 1.88432 A20 1.91455 -0.00003 -0.00032 0.00049 0.00017 1.91472 A21 1.83866 -0.00027 -0.00014 -0.00036 -0.00050 1.83816 A22 1.95415 -0.00000 -0.00022 -0.00006 -0.00029 1.95386 A23 1.95948 0.00002 0.00107 -0.00231 -0.00125 1.95823 A24 1.93051 0.00037 -0.00043 0.00150 0.00107 1.93158 A25 1.93994 0.00011 -0.00052 0.00129 0.00077 1.94071 A26 1.84330 -0.00020 0.00022 0.00003 0.00025 1.84355 A27 2.09282 -0.00018 -0.00079 0.00075 -0.00004 2.09278 A28 2.12523 0.00034 0.00078 -0.00056 0.00022 2.12545 A29 2.06365 -0.00016 0.00004 -0.00020 -0.00017 2.06348 A30 2.07466 0.00009 0.00025 -0.00018 0.00007 2.07473 A31 2.13717 0.00000 -0.00041 0.00055 0.00014 2.13731 A32 2.06969 -0.00010 0.00025 -0.00053 -0.00028 2.06941 A33 2.06517 -0.00003 -0.00010 0.00014 0.00004 2.06521 A34 2.08980 0.00004 0.00027 -0.00038 -0.00010 2.08970 A35 2.12681 -0.00000 -0.00023 0.00033 0.00011 2.12691 A36 2.07201 -0.00010 0.00001 -0.00027 -0.00026 2.07175 A37 2.06457 0.00006 -0.00008 0.00027 0.00020 2.06476 A38 2.14499 0.00004 0.00006 0.00000 0.00006 2.14505 A39 2.08616 0.00029 0.00013 0.00032 0.00045 2.08661 A40 2.05042 0.00041 0.00050 -0.00014 0.00037 2.05079 A41 2.09356 -0.00029 -0.00027 0.00003 -0.00025 2.09331 A42 2.13856 -0.00011 -0.00026 0.00014 -0.00013 2.13844 A43 2.22932 -0.00008 0.00114 -0.00199 -0.00086 2.22846 A44 2.04236 0.00005 -0.00044 0.00089 0.00045 2.04281 A45 2.01147 0.00003 -0.00069 0.00110 0.00040 2.01187 A46 1.96706 0.00010 -0.00034 0.00064 0.00031 1.96736 A47 2.19039 -0.00009 0.00063 -0.00111 -0.00048 2.18990 A48 2.12448 -0.00002 -0.00031 0.00047 0.00016 2.12464 A49 1.94822 0.00003 -0.00005 0.00011 0.00006 1.94829 A50 2.09997 -0.00000 -0.00022 0.00036 0.00014 2.10012 A51 2.23495 -0.00002 0.00027 -0.00046 -0.00020 2.23475 A52 1.99675 0.00007 -0.00024 0.00048 0.00024 1.99699 A53 2.09823 -0.00002 0.00017 -0.00033 -0.00015 2.09808 A54 2.18815 -0.00005 0.00007 -0.00016 -0.00009 2.18806 A55 2.12246 -0.00005 -0.00014 0.00017 0.00004 2.12250 A56 2.08013 0.00004 0.00005 -0.00004 0.00001 2.08014 A57 2.08059 0.00001 0.00008 -0.00013 -0.00005 2.08054 A58 2.10495 0.00006 -0.00001 0.00010 0.00009 2.10504 A59 2.10819 0.00001 0.00009 -0.00012 -0.00003 2.10816 A60 2.07003 -0.00008 -0.00008 0.00002 -0.00007 2.06996 A61 2.08944 -0.00007 -0.00017 0.00018 0.00001 2.08945 A62 2.09993 0.00002 -0.00003 0.00008 0.00005 2.09997 A63 2.09381 0.00005 0.00019 -0.00025 -0.00006 2.09376 A64 2.09682 0.00005 0.00023 -0.00034 -0.00011 2.09671 A65 2.09266 -0.00051 -0.00032 -0.00007 -0.00039 2.09227 A66 2.09371 0.00046 0.00009 0.00041 0.00050 2.09420 A67 2.08876 0.00003 -0.00013 0.00026 0.00013 2.08889 A68 2.09347 0.00002 0.00021 -0.00031 -0.00010 2.09337 A69 2.10095 -0.00005 -0.00008 0.00004 -0.00003 2.10092 A70 2.10581 -0.00007 -0.00001 -0.00007 -0.00008 2.10573 A71 2.07847 0.00002 0.00019 -0.00029 -0.00010 2.07836 A72 2.09891 0.00005 -0.00017 0.00036 0.00018 2.09909 A73 3.11535 0.00228 0.01668 0.01243 0.02911 3.14447 A74 3.14061 0.00005 0.00065 -0.00019 0.00047 3.14107 D1 -0.00676 0.00006 -0.00088 0.00234 0.00146 -0.00530 D2 3.08130 0.00002 -0.00119 0.00227 0.00108 3.08238 D3 0.00130 -0.00006 0.00074 -0.00217 -0.00143 -0.00013 D4 3.13375 -0.00002 0.00041 -0.00102 -0.00060 3.13315 D5 -2.88056 -0.00004 -0.00118 0.00309 0.00191 -2.87864 D6 -0.78121 0.00024 -0.00191 0.00465 0.00273 -0.77847 D7 1.28882 -0.00001 -0.00105 0.00306 0.00201 1.29083 D8 0.00356 -0.00008 -0.00160 0.00156 -0.00005 0.00351 D9 3.13655 0.00001 0.00047 -0.00067 -0.00020 3.13635 D10 -0.00577 0.00005 0.00064 -0.00051 0.00013 -0.00565 D11 3.13649 0.00004 0.00094 -0.00111 -0.00016 3.13633 D12 -0.00375 -0.00005 -0.00132 0.00145 0.00013 -0.00363 D13 -3.10703 -0.00004 -0.00111 0.00132 0.00021 -3.10681 D14 0.00008 0.00009 0.00184 -0.00189 -0.00005 0.00003 D15 -3.13307 -0.00000 -0.00019 0.00029 0.00010 -3.13297 D16 0.00634 0.00000 0.00044 -0.00061 -0.00017 0.00617 D17 -3.13589 0.00001 0.00015 -0.00005 0.00011 -3.13579 D18 3.10560 -0.00001 0.00021 -0.00049 -0.00028 3.10532 D19 -0.03663 -0.00000 -0.00008 0.00007 -0.00000 -0.03663 D20 1.78174 0.00004 -0.00025 0.00070 0.00045 1.78219 D21 -0.33261 -0.00000 -0.00031 0.00051 0.00020 -0.33242 D22 -2.41146 -0.00002 0.00018 -0.00032 -0.00014 -2.41161 D23 -1.31335 0.00005 -0.00002 0.00059 0.00057 -1.31278 D24 2.85548 0.00001 -0.00008 0.00039 0.00032 2.85579 D25 0.77663 -0.00001 0.00041 -0.00044 -0.00002 0.77660 D26 0.01053 -0.00004 0.00077 -0.00183 -0.00107 0.00947 D27 -3.07983 0.00001 0.00104 -0.00172 -0.00068 -3.08050 D28 -0.00970 -0.00001 -0.00020 0.00016 -0.00004 -0.00974 D29 -3.14091 0.00001 -0.00031 0.00067 0.00036 -3.14055 D30 1.14300 0.00000 0.00245 -0.00264 -0.00018 1.14282 D31 -0.97184 -0.00003 0.00304 -0.00316 -0.00012 -0.97196 D32 -3.01367 -0.00008 0.00336 -0.00494 -0.00158 -3.01525 D33 -3.05114 0.00006 0.00233 -0.00208 0.00025 -3.05088 D34 1.11721 0.00003 0.00292 -0.00261 0.00031 1.11752 D35 -0.92462 -0.00002 0.00324 -0.00438 -0.00114 -0.92577 D36 -0.96152 0.00008 0.00220 -0.00186 0.00034 -0.96118 D37 -3.07636 0.00005 0.00279 -0.00239 0.00040 -3.07596 D38 1.16499 -0.00000 0.00311 -0.00416 -0.00105 1.16394 D39 -0.03739 -0.00010 0.00133 -0.00663 -0.00529 -0.04269 D40 -3.11939 -0.00015 0.00090 -0.00633 -0.00544 -3.12483 D41 2.00755 -0.00021 0.00074 -0.00615 -0.00541 2.00214 D42 -1.07445 -0.00026 0.00030 -0.00585 -0.00556 -1.08000 D43 -2.17505 0.00001 0.00001 -0.00377 -0.00375 -2.17880 D44 1.02614 -0.00004 -0.00043 -0.00347 -0.00390 1.02224 D45 0.10143 -0.00006 0.00189 -0.00331 -0.00141 0.10002 D46 -3.02981 -0.00008 0.00121 -0.00266 -0.00145 -3.03126 D47 -1.95311 0.00020 0.00173 -0.00220 -0.00048 -1.95358 D48 1.19883 0.00018 0.00105 -0.00156 -0.00051 1.19832 D49 2.23567 -0.00018 0.00240 -0.00473 -0.00233 2.23334 D50 -0.89557 -0.00020 0.00171 -0.00408 -0.00237 -0.89794 D51 -3.10660 -0.00002 -0.00042 0.00050 0.00008 -3.10651 D52 -0.02795 -0.00004 0.00132 -0.00242 -0.00110 -0.02906 D53 -0.02252 0.00005 0.00003 0.00020 0.00024 -0.02228 D54 3.05613 0.00002 0.00177 -0.00272 -0.00095 3.05518 D55 0.05493 -0.00005 0.00176 -0.00216 -0.00040 0.05454 D56 -3.12534 -0.00002 0.00073 -0.00138 -0.00064 -3.12598 D57 -3.02802 -0.00010 0.00136 -0.00190 -0.00054 -3.02856 D58 0.07489 -0.00006 0.00033 -0.00112 -0.00079 0.07410 D59 3.13938 -0.00001 0.00052 -0.00089 -0.00037 3.13901 D60 -0.05931 -0.00000 -0.00060 0.00107 0.00047 -0.05885 D61 0.05828 0.00001 -0.00113 0.00188 0.00075 0.05903 D62 -3.14042 0.00002 -0.00225 0.00384 0.00159 -3.13883 D63 -3.10866 -0.00001 -0.00035 0.00055 0.00020 -3.10846 D64 0.09223 0.00001 -0.00020 0.00045 0.00026 0.09248 D65 0.09082 -0.00002 0.00080 -0.00145 -0.00065 0.09016 D66 -2.99147 0.00001 0.00095 -0.00155 -0.00060 -2.99207 D67 -0.03862 0.00001 -0.00043 0.00055 0.00012 -0.03850 D68 3.04078 -0.00002 -0.00059 0.00066 0.00007 3.04084 D69 3.05812 0.00008 -0.00117 0.00154 0.00037 3.05849 D70 -0.04386 0.00003 -0.00013 0.00074 0.00061 -0.04326 D71 0.08247 0.00002 0.00093 -0.00129 -0.00035 0.08212 D72 -3.11718 -0.00002 0.00059 -0.00136 -0.00077 -3.11795 D73 -3.06931 0.00004 0.00161 -0.00193 -0.00032 -3.06963 D74 0.01422 -0.00000 0.00127 -0.00200 -0.00073 0.01348 D75 0.00444 0.00006 -0.00048 0.00167 0.00118 0.00563 D76 3.13504 0.00004 -0.00037 0.00112 0.00075 3.13579 D77 -3.12712 0.00001 -0.00012 0.00039 0.00027 -3.12685 D78 0.00347 -0.00001 -0.00001 -0.00015 -0.00016 0.00331 D79 -3.06000 -0.00004 0.00103 -0.00243 -0.00140 -3.06140 D80 0.08107 -0.00003 0.00092 -0.00213 -0.00121 0.07986 D81 0.09318 -0.00002 0.00092 -0.00186 -0.00095 0.09223 D82 -3.04894 -0.00001 0.00080 -0.00156 -0.00076 -3.04970 D83 -3.13889 0.00001 -0.00009 0.00021 0.00013 -3.13876 D84 0.00957 0.00000 -0.00010 0.00018 0.00008 0.00965 D85 0.00323 -0.00000 0.00002 -0.00009 -0.00006 0.00316 D86 -3.13149 -0.00001 0.00001 -0.00012 -0.00011 -3.13161 D87 3.13917 -0.00000 0.00010 -0.00021 -0.00012 3.13906 D88 -0.00113 -0.00000 0.00017 -0.00035 -0.00018 -0.00131 D89 -0.00293 0.00000 -0.00001 0.00008 0.00007 -0.00286 D90 3.13996 0.00000 0.00006 -0.00005 0.00000 3.13996 D91 -0.00122 0.00000 -0.00001 0.00004 0.00003 -0.00119 D92 -3.14048 -0.00000 -0.00003 0.00002 -0.00001 -3.14049 D93 3.13365 0.00001 -0.00000 0.00008 0.00008 3.13373 D94 -0.00562 0.00000 -0.00002 0.00006 0.00004 -0.00557 D95 -0.00113 -0.00000 -0.00001 0.00000 -0.00000 -0.00113 D96 3.14149 -0.00001 0.00001 -0.00009 -0.00009 3.14141 D97 3.13815 0.00000 0.00000 0.00003 0.00003 3.13818 D98 -0.00242 -0.00000 0.00002 -0.00007 -0.00005 -0.00247 D99 0.00142 0.00000 0.00002 -0.00001 0.00001 0.00143 D100 -3.14101 -0.00000 -0.00001 0.00000 -0.00000 -3.14102 D101 -3.14120 0.00001 0.00001 0.00009 0.00009 -3.14111 D102 -0.00044 0.00000 -0.00002 0.00010 0.00008 -0.00037 D103 0.00063 -0.00000 -0.00001 -0.00003 -0.00004 0.00059 D104 3.14091 -0.00000 -0.00008 0.00010 0.00002 3.14093 D105 -3.14012 -0.00000 0.00001 -0.00004 -0.00003 -3.14015 D106 0.00016 0.00000 -0.00005 0.00009 0.00004 0.00020 Item Value Threshold Converged? Maximum Force 0.002276 0.000002 NO RMS Force 0.000200 0.000001 NO Maximum Displacement 0.044541 0.000006 NO RMS Displacement 0.005280 0.000004 NO Predicted change in Energy=-3.829827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190373 5.354645 7.720265 2 9 0 -0.349108 7.428446 1.476331 3 9 0 2.971512 10.152285 4.812453 4 8 0 2.730572 5.926782 5.045473 5 1 0 1.783419 5.740128 4.996032 6 7 0 5.151653 6.083069 1.623839 7 7 0 4.906701 8.144638 2.518984 8 7 0 4.747382 7.193964 3.464798 9 7 0 1.886124 7.724229 8.747553 10 7 0 -0.108012 9.154450 15.940160 11 6 0 5.146435 7.428420 1.436524 12 6 0 4.892031 5.974567 2.913246 13 6 0 4.420284 7.544819 4.822713 14 6 0 2.922224 7.316844 5.137624 15 6 0 2.020302 8.099594 4.127447 16 6 0 1.196438 7.399326 3.240924 17 6 0 0.437428 8.113418 2.326144 18 6 0 0.420895 9.509543 2.312383 19 6 0 1.266232 10.191708 3.166538 20 6 0 2.060796 9.490642 4.031650 21 6 0 2.571660 7.840938 6.472501 22 6 0 2.207930 7.119892 7.594797 23 6 0 1.753813 5.501438 9.341300 24 6 0 1.638421 6.845452 9.726016 25 6 0 1.266589 7.317758 11.068225 26 6 0 1.093559 6.429362 12.137410 27 6 0 0.739774 6.896752 13.392888 28 6 0 0.554698 8.270307 13.595702 29 6 0 0.727990 9.167900 12.533567 30 6 0 1.081287 8.690202 11.282675 31 6 0 0.189358 8.756383 14.889831 32 1 0 5.331732 7.895138 0.478369 33 1 0 4.800520 5.061475 3.483436 34 1 0 1.171601 6.316734 3.201917 35 1 0 -0.299897 10.011410 1.667187 36 1 0 2.588919 8.918618 6.599664 37 1 0 1.591540 4.618900 9.945331 38 1 0 1.239473 5.363001 12.002454 39 1 0 0.608053 6.204916 14.217503 40 1 0 0.584416 10.230857 12.694210 41 1 0 1.217226 9.376136 10.454088 42 1 0 4.676106 8.593085 4.962470 43 1 0 5.006554 6.927826 5.508375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.052398 0.000000 3 F 5.664176 5.438338 0.000000 4 O 2.788130 4.947545 4.238776 0.000000 5 H 2.781304 4.448189 4.573006 0.966635 0.000000 6 N 6.816611 5.664819 5.610597 4.194477 4.778524 7 N 6.497370 5.405884 3.610485 4.004693 4.655354 8 N 5.294373 5.475692 3.704262 2.858637 3.639147 9 N 2.600541 7.612779 4.749582 4.201108 4.245128 10 N 9.342792 14.568443 11.589003 11.711943 11.619339 11 C 7.247361 5.495688 4.852487 4.595195 5.179798 12 C 5.548936 5.625658 4.974807 3.036540 3.749190 13 C 4.262061 5.827427 2.982939 2.350062 3.200000 14 C 3.325036 4.911123 2.854451 1.406234 1.950117 15 C 4.524600 3.618419 2.363805 2.463405 2.525397 16 C 5.023258 2.345922 3.633094 2.788969 2.485536 17 C 6.307153 1.345365 4.093933 4.175480 3.817394 18 C 7.045524 2.371255 3.628927 5.063651 4.823581 19 C 6.707282 3.619632 2.370352 4.885108 4.840567 20 C 5.543387 4.073076 1.369973 3.765307 3.882438 21 C 2.807836 5.801961 2.873668 2.392835 2.686017 22 C 1.769787 6.638469 4.185678 2.862817 2.972799 23 C 1.685197 8.366204 6.604818 4.425958 4.351919 24 C 2.559334 8.505730 6.070863 4.893285 4.859579 25 C 3.989489 9.727649 7.076439 6.352291 6.295042 26 C 4.676451 10.804539 8.428633 7.295751 7.207651 27 C 6.054832 11.978009 9.444735 8.636172 8.540151 28 C 6.759977 12.182149 9.302059 9.128689 9.047977 29 C 6.312476 11.244923 8.100494 8.401591 8.347334 30 C 5.004675 9.990117 6.897421 7.018499 6.979814 31 C 8.184043 13.489823 10.547154 10.553473 10.465470 32 H 8.292605 5.786681 5.426752 5.612387 6.135460 33 H 4.984930 6.012461 5.570269 2.733751 3.442588 34 H 4.730643 2.554625 4.532654 2.445639 1.981324 35 H 8.032848 2.590473 4.540337 6.105796 5.802178 36 H 3.757191 6.091071 2.205093 3.374412 3.650104 37 H 2.418851 9.131463 7.672620 5.197746 5.078339 38 H 4.386505 10.843842 8.810976 7.137283 7.037616 39 H 6.740980 12.835523 10.470083 9.418524 9.307688 40 H 7.148194 11.600249 8.235684 9.035167 8.992564 41 H 4.959153 9.319175 5.958856 6.591008 6.582667 42 H 4.926641 6.225939 2.315005 3.301690 4.063019 43 H 3.911295 6.722434 3.875930 2.529123 3.472999 6 7 8 9 10 6 N 0.000000 7 N 2.260831 0.000000 8 N 2.187842 1.350455 0.000000 9 N 8.006522 6.935106 6.031209 0.000000 10 N 15.558101 14.362974 13.529709 7.599717 0.000000 11 C 1.358339 1.319909 2.080410 8.010510 15.522366 12 C 1.319753 2.205644 1.346128 6.792344 14.311274 13 C 3.592271 2.429722 1.440148 4.675310 12.111730 14 C 4.340419 3.388313 2.478841 3.777705 11.368989 15 C 4.487737 3.304615 2.948938 4.637271 12.049175 16 C 4.471154 3.852627 3.563916 5.559154 12.886142 17 C 5.180682 4.473540 4.551663 6.594291 13.664651 18 C 5.881742 4.693411 5.040681 6.837079 13.642658 19 C 5.861513 4.226445 4.603677 6.133550 12.889137 20 C 5.192543 3.492715 3.579637 5.038895 12.109061 21 C 5.766801 4.601625 3.768106 2.378958 9.926858 22 C 6.737422 5.839293 4.848835 1.340757 8.896522 23 C 8.452385 7.966882 6.808772 2.304526 7.768902 24 C 8.863933 8.019405 6.999283 1.338281 6.855442 25 C 10.286623 9.328648 8.363214 2.436095 5.385046 26 C 11.274894 10.487915 9.441888 3.714293 4.830195 27 C 12.595130 11.711631 10.710567 4.855716 3.507782 28 C 13.009286 11.901656 11.016912 5.057218 2.591789 29 C 12.169928 10.899567 10.114075 4.214186 3.507699 30 C 10.800840 9.577772 8.763458 2.829790 4.829298 31 C 14.413796 13.253882 12.399521 6.455380 1.161928 32 H 2.151307 2.099288 3.122798 8.959957 16.439089 33 H 2.150593 3.232234 2.133231 6.579885 14.000574 34 H 4.287860 4.214095 3.691185 5.765905 13.113080 35 H 6.719609 5.596343 6.053465 7.755093 14.299963 36 H 6.274295 4.756375 4.178610 2.556152 9.724912 37 H 9.168720 8.864071 7.654254 3.341335 7.706988 38 H 11.114823 10.541455 9.410070 4.072829 5.629949 39 H 13.388784 12.613337 11.564296 5.819118 3.489992 40 H 12.673474 11.250319 10.570481 4.853219 3.489168 41 H 10.212605 8.837120 8.128595 2.467485 5.648220 42 H 4.203901 2.494975 2.050766 4.781816 11.988019 43 H 3.977976 3.229096 2.077067 4.567671 11.829572 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.465129 2.516803 0.000000 14 C 4.319456 3.260323 1.547684 0.000000 15 C 4.179025 3.773175 2.559508 1.564166 0.000000 16 C 4.342716 3.974257 3.593940 2.565659 1.398231 17 C 4.841011 4.976229 4.734902 3.835773 2.397994 18 C 5.237264 5.731331 5.114392 4.364236 2.800092 19 C 5.068006 5.567302 4.438128 3.859058 2.422583 20 C 4.528643 4.650753 3.158985 2.586626 1.394931 21 C 5.671041 4.640664 2.495376 1.476302 2.422845 22 C 6.830397 5.516619 3.572047 2.566458 3.607982 23 C 8.815250 7.168831 5.630551 4.725651 5.831440 24 C 9.020072 7.599885 5.680692 4.787871 5.750016 25 C 10.384369 9.025058 7.000269 6.157366 7.025222 26 C 11.486204 9.986012 8.112715 7.288940 8.234564 27 C 12.753666 11.309933 9.349549 8.549208 9.430535 28 C 13.024533 11.755754 9.614283 8.834782 9.582536 29 C 12.070328 10.958430 8.701994 7.933539 8.571709 30 C 10.726799 9.588732 7.361516 6.560245 7.240708 31 C 14.398873 13.164050 10.987060 10.229681 10.936756 32 H 1.081768 3.132181 4.452728 5.277197 4.931850 33 H 3.148323 1.080383 2.846969 3.369127 4.168276 34 H 4.489071 3.747267 3.832637 2.794970 2.180708 35 H 6.032212 6.693645 6.190438 5.448548 3.884745 36 H 5.951436 5.249899 2.898064 2.194159 2.665705 37 H 9.640045 7.885511 6.542477 5.671302 6.793146 38 H 11.452911 9.814728 8.150250 7.333147 8.373432 39 H 13.617904 12.090979 10.226952 9.435888 10.363083 40 H 12.466001 11.503861 9.159103 8.429640 8.943908 41 H 10.027399 9.052025 6.732436 5.950840 6.503913 42 H 3.742986 3.332053 1.088043 2.176137 2.827382 43 H 4.104892 2.767041 1.092944 2.152493 3.492521 16 17 18 19 20 16 C 0.000000 17 C 1.386667 0.000000 18 C 2.432421 1.396291 0.000000 19 C 2.794244 2.390077 1.381856 0.000000 20 C 2.397074 2.727787 2.376029 1.367934 0.000000 21 C 3.539682 4.671346 4.971581 4.261414 2.990027 22 C 4.478550 5.646279 6.066945 5.471043 4.282303 23 C 6.413052 7.600508 8.200442 7.769430 6.648336 24 C 6.523691 7.603172 7.971305 7.373106 6.292951 25 C 7.828040 8.817288 9.065533 8.408105 7.407130 26 C 8.949798 9.976347 10.318486 9.729419 8.718391 27 C 10.174650 11.137528 11.388852 10.756957 9.803375 28 C 10.411142 11.271261 11.351956 10.628524 9.758517 29 C 9.471036 10.265858 10.231501 9.438173 8.611802 30 C 8.145513 8.998149 9.031809 8.255931 7.360537 31 C 11.770847 12.582574 12.602105 11.859823 11.042713 32 H 4.997819 5.236041 5.485092 5.387836 5.086301 33 H 4.302762 5.448875 6.351204 6.237860 5.236806 34 H 1.083579 2.129334 3.398362 3.876291 3.398944 35 H 3.396859 2.140152 1.089812 2.175619 3.381531 36 H 3.940607 4.851828 4.840485 3.893149 2.683435 37 H 7.268834 8.461420 9.140606 8.781460 7.676307 38 H 8.995158 10.091533 10.571724 10.069286 9.013640 39 H 11.057039 12.044747 12.356677 11.766543 10.800837 40 H 9.887202 10.583098 10.408139 9.552117 8.818592 41 H 7.479168 8.262325 8.181644 7.333208 6.478614 42 H 4.061633 5.014646 5.096045 4.172314 2.917512 43 H 4.458770 5.692902 6.156939 5.488819 4.174474 21 22 23 24 25 21 C 0.000000 22 C 1.382662 0.000000 23 C 3.791060 2.424023 0.000000 24 C 3.528071 2.223005 1.402745 0.000000 25 C 4.805996 3.604161 2.553170 1.470665 0.000000 26 C 6.022335 4.728001 3.019141 2.506956 1.400837 27 C 7.220738 5.985244 4.403470 3.775732 2.420504 28 C 7.415692 6.329889 5.215789 4.263701 2.793257 29 C 6.472748 5.547613 4.968483 3.755661 2.420814 30 C 5.106881 4.163609 3.793342 2.477234 1.401402 31 C 8.795728 7.744046 6.620301 5.693542 4.223120 32 H 6.599285 7.810422 9.853063 10.013060 11.357984 33 H 4.650563 5.278436 6.617443 7.221582 8.666516 34 H 3.870412 4.584369 6.220587 6.562113 7.930314 35 H 6.003985 7.055964 9.135074 8.872716 9.903997 36 H 1.085293 2.090659 4.459942 3.869824 4.927408 37 H 4.837634 3.487106 1.081693 2.237818 2.941142 38 H 6.204455 4.842728 2.713936 2.745722 2.166701 39 H 8.155819 6.874375 5.058163 4.652462 3.404415 40 H 6.954891 6.190147 5.914128 4.624076 3.405193 41 H 4.477092 3.774609 4.066880 2.666807 2.148609 42 H 2.697149 3.897606 6.105099 5.913808 7.108552 43 H 2.773450 3.496047 5.225536 5.398111 6.712028 26 27 28 29 30 26 C 0.000000 27 C 1.385584 0.000000 28 C 2.409578 1.400729 0.000000 29 C 2.791087 2.428309 1.401368 0.000000 30 C 2.417047 2.790357 2.409087 1.384827 0.000000 31 C 3.715969 2.449902 1.429864 2.451825 3.716381 32 H 12.491752 13.742914 13.965144 12.966965 11.637502 33 H 9.513356 10.865318 11.427228 10.740255 9.371685 34 H 8.936544 10.216594 10.593762 9.767581 8.422598 35 H 11.153401 12.176784 12.085166 10.947432 9.803615 36 H 6.252930 7.324970 7.314569 6.223858 4.925010 37 H 2.886342 4.218977 5.266216 5.304534 4.315593 38 H 1.084726 2.129648 3.385231 3.875687 3.407839 39 H 2.147762 1.084425 2.157620 3.410176 3.874766 40 H 3.875644 3.410065 2.158084 1.084573 2.147774 41 H 3.395931 3.874513 3.395813 2.146380 1.084225 42 H 8.306390 9.457495 9.571985 8.558011 7.271668 43 H 7.713890 8.965039 9.328780 8.525102 7.201127 31 32 33 34 35 31 C 0.000000 32 H 15.325664 0.000000 33 H 12.846049 4.164404 0.000000 34 H 11.980151 5.216872 3.850192 0.000000 35 H 13.291078 6.132466 7.335862 4.262785 0.000000 36 H 8.631980 6.785336 5.429512 4.508134 5.819689 37 H 6.597951 10.693275 7.228382 6.966536 10.059043 38 H 4.577633 12.488508 9.238270 8.852325 11.436568 39 H 2.671575 14.626477 11.580347 11.030559 13.146262 40 H 2.674115 13.312377 11.372616 10.284395 11.064601 41 H 4.595260 10.892084 8.946858 7.871214 8.939511 42 H 10.895415 4.585208 3.830833 4.534630 6.134422 43 H 10.703303 5.132485 2.761538 4.516641 7.240279 36 37 38 39 40 36 H 0.000000 37 H 5.538576 0.000000 38 H 6.607083 2.215715 0.000000 39 H 8.325833 4.661990 2.452337 0.000000 40 H 6.548550 6.329668 4.960206 4.304554 0.000000 41 H 4.116728 4.798983 4.301533 4.958934 2.479747 42 H 2.672588 7.080791 8.473798 10.387880 8.899665 43 H 3.316492 6.056405 7.668939 9.783574 9.060990 41 42 43 41 H 0.000000 42 H 6.537193 0.000000 43 H 6.694274 1.783338 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168441 0.0584982 0.0553651 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4861873531 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.003838 -0.002812 0.002713 Rot= 1.000000 0.000095 -0.000008 -0.000154 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= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1693 176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2735 1660. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09855434 A.U. after 10 cycles NFock= 10 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 0.000009290 -0.000141629 0.000056957 2 9 0.000073739 0.000020672 0.000108653 3 9 -0.000106823 0.000076310 -0.000151863 4 8 -0.000223700 -0.000374563 0.000090551 5 1 0.000187708 -0.000001744 -0.000143818 6 7 -0.000113906 -0.000344538 0.000023795 7 7 -0.000187906 0.000358533 0.000041130 8 7 0.000079385 0.000007669 -0.000219253 9 7 0.000001937 0.000031609 -0.000260698 10 7 -0.000005715 -0.000090160 0.000116553 11 6 0.000103634 -0.000096912 0.000541905 12 6 0.000037930 -0.000026888 -0.000346807 13 6 0.000080250 -0.000018463 -0.000014710 14 6 0.000217955 0.000488417 -0.000153749 15 6 -0.000179135 -0.000397394 -0.000102736 16 6 0.000056240 0.000121918 0.000012517 17 6 -0.000059361 -0.000317315 -0.000139389 18 6 0.000037314 0.000415082 0.000037290 19 6 0.000087777 -0.000309257 0.000048035 20 6 -0.000069382 0.000507460 0.000101438 21 6 -0.000030991 0.000027797 0.000072390 22 6 -0.000033817 0.000167849 0.000121467 23 6 -0.000004380 0.000110057 0.000093305 24 6 0.000022111 -0.000246471 0.000023154 25 6 0.000010488 -0.000021966 0.000032551 26 6 -0.000016375 -0.000091123 0.000067616 27 6 0.000018381 -0.000120795 -0.000002739 28 6 -0.000008630 -0.000093047 0.000117246 29 6 0.000013194 0.000105825 -0.000079441 30 6 -0.000027797 0.000144042 0.000101924 31 6 0.000026790 0.000181080 -0.000273201 32 1 -0.000027879 -0.000021532 0.000075984 33 1 0.000026459 0.000041955 -0.000033186 34 1 -0.000009327 -0.000005819 0.000007323 35 1 -0.000002990 -0.000017540 0.000028899 36 1 0.000035601 -0.000044392 0.000015106 37 1 0.000003300 0.000019023 -0.000015538 38 1 -0.000017184 0.000047230 0.000024750 39 1 0.000011300 -0.000006123 -0.000035989 40 1 0.000010336 -0.000009709 -0.000022012 41 1 -0.000011888 -0.000004998 0.000041907 42 1 -0.000000012 -0.000104810 0.000049785 43 1 -0.000013918 0.000034657 -0.000057102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541905 RMS 0.000147652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430962 RMS 0.000099860 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= -3.47D-05 DEPred=-3.83D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 2.1213D-01 9.7953D-02 Trust test= 9.06D-01 RLast= 3.27D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00857 0.01046 0.01155 0.01199 Eigenvalues --- 0.01302 0.01461 0.01568 0.01660 0.01694 Eigenvalues --- 0.01723 0.01795 0.01834 0.01974 0.02043 Eigenvalues --- 0.02078 0.02078 0.02108 0.02139 0.02143 Eigenvalues --- 0.02149 0.02181 0.02181 0.02200 0.02212 Eigenvalues --- 0.02215 0.02217 0.02255 0.02290 0.02327 Eigenvalues --- 0.02346 0.02457 0.02482 0.02524 0.02625 Eigenvalues --- 0.03330 0.04467 0.05491 0.06717 0.07234 Eigenvalues --- 0.07922 0.08417 0.09393 0.12227 0.12899 Eigenvalues --- 0.15771 0.15982 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16012 0.16046 Eigenvalues --- 0.16211 0.17201 0.19411 0.22025 0.22134 Eigenvalues --- 0.22965 0.23089 0.23494 0.23543 0.23621 Eigenvalues --- 0.23732 0.23992 0.24508 0.24879 0.24967 Eigenvalues --- 0.24994 0.24999 0.25216 0.25511 0.25865 Eigenvalues --- 0.26718 0.27729 0.28345 0.32098 0.32664 Eigenvalues --- 0.34306 0.34492 0.34946 0.35096 0.35214 Eigenvalues --- 0.35331 0.35373 0.35411 0.35443 0.35548 Eigenvalues --- 0.35628 0.35793 0.35816 0.35892 0.36834 Eigenvalues --- 0.39784 0.41048 0.41701 0.42447 0.42676 Eigenvalues --- 0.43447 0.43954 0.44382 0.45522 0.45590 Eigenvalues --- 0.46691 0.46750 0.46796 0.47318 0.48103 Eigenvalues --- 0.48828 0.50143 0.51723 0.52113 0.52360 Eigenvalues --- 0.53793 0.54218 0.54339 0.56046 0.57060 Eigenvalues --- 0.59763 0.64283 1.26759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.01567522D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98776 -0.06320 0.11695 -0.04152 Iteration 1 RMS(Cart)= 0.00447291 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34441 0.00015 -0.00001 0.00071 0.00070 3.34511 R2 3.18456 0.00004 -0.00000 0.00047 0.00047 3.18503 R3 2.54237 -0.00012 0.00003 -0.00046 -0.00043 2.54194 R4 2.58887 -0.00012 -0.00003 -0.00032 -0.00034 2.58853 R5 1.82668 -0.00018 0.00000 -0.00009 -0.00008 1.82659 R6 2.65740 0.00038 -0.00005 0.00103 0.00098 2.65838 R7 2.56689 0.00012 -0.00000 0.00014 0.00014 2.56703 R8 2.49397 -0.00037 -0.00002 -0.00045 -0.00047 2.49350 R9 2.55199 -0.00020 -0.00005 -0.00005 -0.00010 2.55189 R10 2.49427 -0.00008 0.00000 -0.00013 -0.00012 2.49414 R11 2.54381 0.00016 0.00001 0.00028 0.00029 2.54411 R12 2.72149 -0.00008 0.00002 -0.00032 -0.00030 2.72119 R13 2.53366 -0.00012 0.00003 -0.00033 -0.00030 2.53336 R14 2.52898 0.00016 0.00004 0.00019 0.00023 2.52921 R15 2.19573 0.00008 0.00000 0.00002 0.00002 2.19575 R16 2.04424 -0.00008 -0.00001 -0.00011 -0.00012 2.04412 R17 2.04163 -0.00005 -0.00001 -0.00006 -0.00006 2.04156 R18 2.92470 -0.00004 -0.00001 -0.00023 -0.00024 2.92446 R19 2.05610 -0.00009 0.00002 -0.00016 -0.00014 2.05596 R20 2.06536 -0.00006 0.00001 -0.00010 -0.00009 2.06528 R21 2.95585 0.00017 -0.00005 0.00033 0.00028 2.95613 R22 2.78981 0.00016 0.00001 0.00047 0.00048 2.79029 R23 2.64227 -0.00007 0.00001 -0.00012 -0.00012 2.64216 R24 2.63604 0.00043 -0.00011 0.00085 0.00074 2.63678 R25 2.62042 -0.00003 -0.00000 0.00001 0.00001 2.62043 R26 2.04767 0.00001 -0.00001 0.00008 0.00007 2.04774 R27 2.63861 0.00024 -0.00003 0.00054 0.00051 2.63911 R28 2.61133 -0.00013 0.00004 -0.00059 -0.00055 2.61077 R29 2.05945 -0.00002 0.00000 -0.00007 -0.00007 2.05938 R30 2.58502 -0.00021 0.00004 -0.00055 -0.00051 2.58451 R31 2.61285 0.00010 0.00009 0.00003 0.00013 2.61298 R32 2.05091 -0.00004 0.00002 -0.00013 -0.00011 2.05080 R33 2.65080 -0.00013 -0.00001 -0.00040 -0.00041 2.65039 R34 2.04410 -0.00002 0.00000 -0.00006 -0.00005 2.04405 R35 2.77916 0.00009 -0.00000 0.00020 0.00020 2.77935 R36 2.64720 0.00007 0.00000 0.00009 0.00009 2.64729 R37 2.64827 0.00014 -0.00004 0.00030 0.00027 2.64853 R38 2.61837 -0.00007 0.00003 -0.00022 -0.00019 2.61819 R39 2.04983 -0.00005 -0.00000 -0.00005 -0.00005 2.04978 R40 2.64699 0.00010 -0.00003 0.00021 0.00018 2.64718 R41 2.04927 -0.00002 -0.00000 -0.00001 -0.00001 2.04925 R42 2.64820 0.00005 -0.00001 0.00009 0.00009 2.64829 R43 2.70205 -0.00012 0.00002 -0.00023 -0.00022 2.70183 R44 2.61694 -0.00012 0.00003 -0.00026 -0.00023 2.61672 R45 2.04955 -0.00001 -0.00001 0.00002 0.00002 2.04956 R46 2.04889 -0.00004 0.00001 -0.00007 -0.00007 2.04882 A1 1.55468 0.00001 0.00010 -0.00026 -0.00016 1.55452 A2 1.90474 0.00008 -0.00001 0.00007 0.00006 1.90479 A3 1.78790 -0.00027 -0.00013 -0.00034 -0.00047 1.78743 A4 1.78627 -0.00038 -0.00014 -0.00057 -0.00071 1.78556 A5 1.91564 0.00020 0.00007 0.00024 0.00031 1.91595 A6 2.11258 -0.00020 -0.00005 -0.00056 -0.00061 2.11198 A7 2.25419 0.00001 -0.00003 0.00029 0.00026 2.25446 A8 1.95742 0.00005 0.00012 -0.00006 0.00006 1.95748 A9 2.00981 0.00039 0.00017 0.00061 0.00077 2.01058 A10 2.15172 -0.00018 -0.00008 -0.00024 -0.00032 2.15140 A11 2.12162 -0.00021 -0.00008 -0.00035 -0.00044 2.12119 A12 1.92514 0.00006 0.00003 0.00006 0.00009 1.92523 A13 2.21652 -0.00004 -0.00004 -0.00005 -0.00009 2.21643 A14 2.14152 -0.00002 0.00000 -0.00001 -0.00001 2.14152 A15 1.95607 -0.00012 0.00004 -0.00041 -0.00036 1.95571 A16 1.87804 0.00006 -0.00012 0.00051 0.00040 1.87843 A17 1.90939 0.00002 0.00009 -0.00006 0.00003 1.90942 A18 1.92129 0.00003 -0.00008 0.00016 0.00008 1.92137 A19 1.88432 0.00004 0.00008 -0.00012 -0.00004 1.88427 A20 1.91472 -0.00003 -0.00001 -0.00009 -0.00010 1.91462 A21 1.83816 -0.00013 0.00010 -0.00090 -0.00080 1.83736 A22 1.95386 -0.00005 -0.00003 -0.00067 -0.00070 1.95316 A23 1.95823 0.00010 0.00042 -0.00045 -0.00003 1.95820 A24 1.93158 0.00017 -0.00023 0.00108 0.00084 1.93242 A25 1.94071 -0.00001 -0.00015 0.00066 0.00050 1.94121 A26 1.84355 -0.00006 -0.00011 0.00033 0.00022 1.84376 A27 2.09278 -0.00014 0.00008 -0.00040 -0.00033 2.09245 A28 2.12545 0.00022 -0.00013 0.00052 0.00039 2.12584 A29 2.06348 -0.00008 0.00005 -0.00011 -0.00006 2.06343 A30 2.07473 0.00009 -0.00001 0.00039 0.00038 2.07512 A31 2.13731 -0.00004 -0.00001 -0.00018 -0.00019 2.13713 A32 2.06941 -0.00004 0.00003 -0.00025 -0.00022 2.06919 A33 2.06521 -0.00004 0.00001 -0.00005 -0.00004 2.06517 A34 2.08970 0.00008 0.00001 0.00019 0.00020 2.08989 A35 2.12691 -0.00004 -0.00003 -0.00013 -0.00017 2.12675 A36 2.07175 -0.00006 0.00002 -0.00066 -0.00065 2.07111 A37 2.06476 0.00002 -0.00002 0.00037 0.00034 2.06510 A38 2.14505 0.00004 -0.00000 0.00029 0.00028 2.14534 A39 2.08661 0.00018 -0.00001 0.00134 0.00133 2.08794 A40 2.05079 0.00025 -0.00009 0.00100 0.00090 2.05169 A41 2.09331 -0.00016 0.00013 -0.00025 -0.00012 2.09319 A42 2.13844 -0.00009 -0.00003 -0.00080 -0.00084 2.13760 A43 2.22846 0.00028 0.00036 0.00034 0.00071 2.22917 A44 2.04281 -0.00013 -0.00020 -0.00003 -0.00024 2.04257 A45 2.01187 -0.00015 -0.00016 -0.00030 -0.00046 2.01141 A46 1.96736 -0.00006 -0.00014 0.00007 -0.00007 1.96729 A47 2.18990 0.00019 0.00022 0.00019 0.00041 2.19031 A48 2.12464 -0.00013 -0.00008 -0.00030 -0.00038 2.12426 A49 1.94829 0.00001 -0.00004 0.00004 0.00001 1.94829 A50 2.10012 -0.00000 0.00001 0.00006 0.00007 2.10018 A51 2.23475 -0.00000 0.00002 -0.00010 -0.00008 2.23467 A52 1.99699 -0.00001 -0.00004 0.00020 0.00015 1.99714 A53 2.09808 0.00002 0.00002 -0.00014 -0.00012 2.09796 A54 2.18806 -0.00001 0.00003 -0.00006 -0.00003 2.18803 A55 2.12250 -0.00003 0.00002 -0.00008 -0.00006 2.12244 A56 2.08014 0.00002 -0.00001 0.00009 0.00008 2.08022 A57 2.08054 0.00001 -0.00001 -0.00001 -0.00002 2.08052 A58 2.10504 -0.00002 0.00002 -0.00001 0.00001 2.10505 A59 2.10816 0.00003 -0.00001 0.00007 0.00006 2.10822 A60 2.06996 -0.00001 -0.00001 -0.00006 -0.00006 2.06990 A61 2.08945 -0.00003 -0.00001 -0.00003 -0.00003 2.08942 A62 2.09997 -0.00002 0.00002 -0.00008 -0.00006 2.09992 A63 2.09376 0.00004 -0.00001 0.00011 0.00009 2.09385 A64 2.09671 0.00006 -0.00001 0.00008 0.00007 2.09678 A65 2.09227 0.00002 -0.00004 0.00001 -0.00003 2.09224 A66 2.09420 -0.00008 0.00005 -0.00009 -0.00005 2.09416 A67 2.08889 -0.00005 0.00001 -0.00007 -0.00006 2.08883 A68 2.09337 0.00005 -0.00001 0.00009 0.00008 2.09345 A69 2.10092 0.00000 -0.00000 -0.00002 -0.00002 2.10090 A70 2.10573 0.00001 -0.00000 0.00003 0.00003 2.10576 A71 2.07836 0.00002 -0.00000 -0.00001 -0.00001 2.07835 A72 2.09909 -0.00003 0.00001 -0.00002 -0.00002 2.09908 A73 3.14447 -0.00028 0.00307 -0.00641 -0.00334 3.14113 A74 3.14107 0.00002 0.00014 0.00076 0.00091 3.14198 D1 -0.00530 -0.00001 -0.00050 0.00027 -0.00023 -0.00554 D2 3.08238 -0.00003 -0.00038 -0.00062 -0.00101 3.08137 D3 -0.00013 -0.00000 0.00050 -0.00034 0.00016 0.00003 D4 3.13315 0.00000 0.00016 -0.00023 -0.00007 3.13308 D5 -2.87864 0.00004 0.00023 0.00458 0.00480 -2.87384 D6 -0.77847 0.00014 -0.00001 0.00495 0.00494 -0.77353 D7 1.29083 0.00008 0.00011 0.00461 0.00472 1.29554 D8 0.00351 -0.00008 -0.00045 -0.00192 -0.00237 0.00115 D9 3.13635 0.00001 0.00011 0.00023 0.00034 3.13669 D10 -0.00565 0.00004 0.00016 0.00083 0.00099 -0.00465 D11 3.13633 0.00004 0.00015 0.00082 0.00097 3.13730 D12 -0.00363 -0.00006 -0.00039 -0.00148 -0.00188 -0.00550 D13 -3.10681 -0.00005 -0.00029 -0.00086 -0.00115 -3.10796 D14 0.00003 0.00009 0.00053 0.00214 0.00267 0.00270 D15 -3.13297 -0.00000 -0.00002 0.00003 0.00001 -3.13296 D16 0.00617 0.00002 0.00015 0.00041 0.00056 0.00673 D17 -3.13579 0.00001 0.00016 0.00042 0.00058 -3.13521 D18 3.10532 -0.00000 0.00003 -0.00030 -0.00027 3.10505 D19 -0.03663 -0.00001 0.00004 -0.00029 -0.00025 -0.03688 D20 1.78219 0.00000 -0.00027 0.00015 -0.00012 1.78207 D21 -0.33242 -0.00001 -0.00011 -0.00014 -0.00025 -0.33267 D22 -2.41161 -0.00001 -0.00008 -0.00030 -0.00039 -2.41199 D23 -1.31278 0.00002 -0.00014 0.00091 0.00077 -1.31201 D24 2.85579 0.00001 0.00002 0.00062 0.00064 2.85643 D25 0.77660 0.00001 0.00005 0.00046 0.00051 0.77711 D26 0.00947 0.00001 0.00036 -0.00011 0.00025 0.00971 D27 -3.08050 0.00002 0.00024 0.00072 0.00096 -3.07955 D28 -0.00974 -0.00001 0.00003 -0.00015 -0.00013 -0.00987 D29 -3.14055 -0.00001 -0.00012 -0.00003 -0.00015 -3.14071 D30 1.14282 -0.00002 0.00059 0.00310 0.00369 1.14651 D31 -0.97196 0.00002 0.00070 0.00386 0.00456 -0.96741 D32 -3.01525 0.00000 0.00108 0.00237 0.00344 -3.01181 D33 -3.05088 -0.00001 0.00041 0.00359 0.00401 -3.04688 D34 1.11752 0.00004 0.00052 0.00435 0.00487 1.12239 D35 -0.92577 0.00002 0.00090 0.00286 0.00376 -0.92201 D36 -0.96118 -0.00000 0.00040 0.00351 0.00391 -0.95727 D37 -3.07596 0.00004 0.00051 0.00427 0.00477 -3.07118 D38 1.16394 0.00002 0.00089 0.00277 0.00366 1.16760 D39 -0.04269 0.00002 0.00090 -0.00465 -0.00375 -0.04644 D40 -3.12483 0.00000 0.00094 -0.00484 -0.00390 -3.12872 D41 2.00214 -0.00007 0.00085 -0.00550 -0.00464 1.99749 D42 -1.08000 -0.00008 0.00090 -0.00569 -0.00479 -1.08479 D43 -2.17880 -0.00003 0.00048 -0.00392 -0.00344 -2.18225 D44 1.02224 -0.00004 0.00052 -0.00412 -0.00359 1.01865 D45 0.10002 0.00000 0.00062 0.00063 0.00125 0.10127 D46 -3.03126 -0.00002 0.00064 -0.00030 0.00034 -3.03092 D47 -1.95358 0.00011 0.00032 0.00162 0.00194 -1.95164 D48 1.19832 0.00009 0.00034 0.00069 0.00103 1.19935 D49 2.23334 -0.00005 0.00075 -0.00024 0.00051 2.23386 D50 -0.89794 -0.00007 0.00077 -0.00117 -0.00040 -0.89834 D51 -3.10651 -0.00001 0.00005 -0.00020 -0.00016 -3.10667 D52 -0.02906 -0.00000 0.00014 -0.00071 -0.00057 -0.02963 D53 -0.02228 0.00001 -0.00000 0.00001 0.00000 -0.02228 D54 3.05518 0.00002 0.00009 -0.00050 -0.00041 3.05476 D55 0.05454 0.00003 -0.00000 0.00132 0.00131 0.05585 D56 -3.12598 -0.00001 0.00009 -0.00036 -0.00027 -3.12625 D57 -3.02856 0.00002 0.00004 0.00113 0.00118 -3.02739 D58 0.07410 -0.00002 0.00013 -0.00054 -0.00040 0.07370 D59 3.13901 0.00001 0.00018 0.00008 0.00026 3.13926 D60 -0.05885 -0.00000 -0.00012 0.00022 0.00010 -0.05875 D61 0.05903 0.00001 0.00009 0.00056 0.00066 0.05969 D62 -3.13883 -0.00001 -0.00020 0.00070 0.00050 -3.13833 D63 -3.10846 -0.00002 -0.00019 0.00014 -0.00005 -3.10851 D64 0.09248 -0.00000 -0.00008 0.00036 0.00028 0.09276 D65 0.09016 0.00001 0.00011 0.00001 0.00012 0.09028 D66 -2.99207 0.00002 0.00022 0.00022 0.00045 -2.99163 D67 -0.03850 -0.00001 0.00001 -0.00050 -0.00049 -0.03899 D68 3.04084 -0.00002 -0.00010 -0.00073 -0.00083 3.04001 D69 3.05849 -0.00001 -0.00005 -0.00090 -0.00095 3.05754 D70 -0.04326 0.00002 -0.00014 0.00079 0.00065 -0.04261 D71 0.08212 0.00003 0.00018 0.00054 0.00072 0.08283 D72 -3.11795 0.00001 0.00030 -0.00041 -0.00011 -3.11806 D73 -3.06963 0.00005 0.00016 0.00146 0.00162 -3.06802 D74 0.01348 0.00003 0.00029 0.00051 0.00079 0.01428 D75 0.00563 0.00001 -0.00042 0.00036 -0.00006 0.00557 D76 3.13579 0.00000 -0.00026 0.00023 -0.00003 3.13576 D77 -3.12685 0.00000 -0.00005 0.00024 0.00019 -3.12666 D78 0.00331 0.00000 0.00011 0.00011 0.00022 0.00353 D79 -3.06140 -0.00002 0.00024 -0.00167 -0.00143 -3.06283 D80 0.07986 -0.00002 0.00020 -0.00147 -0.00127 0.07859 D81 0.09223 -0.00002 0.00007 -0.00154 -0.00146 0.09077 D82 -3.04970 -0.00002 0.00004 -0.00134 -0.00130 -3.05100 D83 -3.13876 0.00000 -0.00001 0.00015 0.00013 -3.13863 D84 0.00965 -0.00000 -0.00000 0.00001 0.00001 0.00966 D85 0.00316 -0.00000 0.00002 -0.00005 -0.00003 0.00313 D86 -3.13161 -0.00000 0.00003 -0.00019 -0.00015 -3.13176 D87 3.13906 -0.00000 0.00001 -0.00010 -0.00009 3.13897 D88 -0.00131 -0.00000 0.00003 -0.00014 -0.00011 -0.00142 D89 -0.00286 0.00000 -0.00002 0.00009 0.00007 -0.00279 D90 3.13996 0.00000 -0.00001 0.00006 0.00005 3.14001 D91 -0.00119 0.00000 -0.00000 0.00002 0.00001 -0.00117 D92 -3.14049 -0.00000 -0.00000 -0.00006 -0.00006 -3.14055 D93 3.13373 0.00000 -0.00001 0.00015 0.00013 3.13386 D94 -0.00557 0.00000 -0.00001 0.00007 0.00006 -0.00552 D95 -0.00113 -0.00000 -0.00002 -0.00002 -0.00003 -0.00116 D96 3.14141 -0.00000 -0.00000 -0.00012 -0.00013 3.14128 D97 3.13818 0.00000 -0.00002 0.00006 0.00004 3.13823 D98 -0.00247 -0.00000 -0.00001 -0.00005 -0.00006 -0.00252 D99 0.00143 0.00000 0.00001 0.00005 0.00007 0.00150 D100 -3.14102 0.00000 0.00001 -0.00000 0.00001 -3.14101 D101 -3.14111 0.00000 0.00000 0.00016 0.00017 -3.14094 D102 -0.00037 0.00000 -0.00000 0.00011 0.00010 -0.00026 D103 0.00059 -0.00000 0.00001 -0.00009 -0.00009 0.00050 D104 3.14093 -0.00000 -0.00001 -0.00006 -0.00007 3.14087 D105 -3.14015 -0.00000 0.00001 -0.00004 -0.00002 -3.14018 D106 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 Item Value Threshold Converged? Maximum Force 0.000431 0.000002 NO RMS Force 0.000100 0.000001 NO Maximum Displacement 0.021292 0.000006 NO RMS Displacement 0.004473 0.000004 NO Predicted change in Energy=-5.069551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190299 5.352176 7.722820 2 9 0 -0.341242 7.426291 1.470062 3 9 0 2.966046 10.152874 4.817239 4 8 0 2.729156 5.924422 5.044831 5 1 0 1.782110 5.738862 4.990333 6 7 0 5.146297 6.089723 1.618956 7 7 0 4.907308 8.148642 2.523196 8 7 0 4.746230 7.194108 3.464738 9 7 0 1.885201 7.722769 8.747893 10 7 0 -0.106715 9.155446 15.941199 11 6 0 5.146324 7.436065 1.438257 12 6 0 4.886918 5.976547 2.907757 13 6 0 4.420533 7.540379 4.823999 14 6 0 2.922056 7.314767 5.138000 15 6 0 2.020787 8.098084 4.127449 16 6 0 1.200575 7.397821 3.237639 17 6 0 0.441719 8.111640 2.322510 18 6 0 0.421812 9.508013 2.311403 19 6 0 1.263887 10.189657 3.168718 20 6 0 2.058180 9.489814 4.034640 21 6 0 2.570975 7.838409 6.473203 22 6 0 2.207038 7.117686 7.595721 23 6 0 1.754295 5.500531 9.344122 24 6 0 1.638349 6.844690 9.727363 25 6 0 1.266774 7.318247 11.069316 26 6 0 1.092985 6.430633 12.139090 27 6 0 0.739357 6.899031 13.394126 28 6 0 0.555154 8.272942 13.595997 29 6 0 0.729217 9.169809 12.533313 30 6 0 1.082302 8.691085 11.282886 31 6 0 0.189828 8.760050 14.889614 32 1 0 5.332716 7.906405 0.482160 33 1 0 4.792820 5.061297 3.473988 34 1 0 1.178786 6.315220 3.196146 35 1 0 -0.298947 10.009688 1.666080 36 1 0 2.588854 8.915978 6.600724 37 1 0 1.592548 4.618632 9.949179 38 1 0 1.238073 5.364093 12.004881 39 1 0 0.607013 6.207762 14.219108 40 1 0 0.586335 10.232981 12.693210 41 1 0 1.218774 9.376368 10.453892 42 1 0 4.679021 8.587305 4.968241 43 1 0 5.005253 6.919061 5.507000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057453 0.000000 3 F 5.664882 5.438382 0.000000 4 O 2.790960 4.945900 4.241193 0.000000 5 H 2.789736 4.443911 4.573310 0.966591 0.000000 6 N 6.821953 5.649926 5.611746 4.196011 4.775672 7 N 6.499111 5.401682 3.612212 4.006263 4.654102 8 N 5.296862 5.469462 3.708451 2.859612 3.637470 9 N 2.600686 7.616546 4.745912 4.202259 4.250384 10 N 9.342531 14.575966 11.583575 11.713774 11.625926 11 C 7.250959 5.487667 4.853059 4.597297 5.178386 12 C 5.553956 5.612698 4.977708 3.037390 3.746125 13 C 4.262082 5.825497 2.990102 2.349647 3.199126 14 C 3.326940 4.910735 2.856514 1.406752 1.950579 15 C 4.527188 3.618314 2.364632 2.463368 2.523383 16 C 5.028028 2.345706 3.633503 2.788083 2.482391 17 C 6.311539 1.345139 4.094207 4.174604 3.813660 18 C 7.048543 2.371429 3.628798 5.063357 4.820121 19 C 6.708152 3.619124 2.369878 4.884572 4.836983 20 C 5.544382 4.073379 1.369792 3.765994 3.880619 21 C 2.808524 5.803643 2.873160 2.393452 2.688737 22 C 1.770158 6.641737 4.184307 2.864180 2.978215 23 C 1.685447 8.372613 6.603432 4.428763 4.360396 24 C 2.559383 8.511173 6.067634 4.895187 4.866515 25 C 3.989658 9.733605 7.071853 6.354190 6.301909 26 C 4.676602 10.810944 8.424544 7.298069 7.215134 27 C 6.054891 11.984533 9.439737 8.638281 8.547342 28 C 6.760087 12.188464 9.295867 9.130403 9.054525 29 C 6.312680 11.250834 8.093678 8.402955 8.353234 30 C 5.005001 9.995884 6.891292 7.019962 6.985812 31 C 8.184035 13.496123 10.540403 10.555033 10.471805 32 H 8.296145 5.779296 5.425925 5.614691 6.134222 33 H 4.991022 5.997292 5.573650 2.733357 3.438426 34 H 4.737234 2.554277 4.533192 2.444178 1.978711 35 H 8.035724 2.591169 4.539876 6.105306 5.798397 36 H 3.757476 6.093301 2.202954 3.374891 3.652157 37 H 2.419104 9.138814 7.671449 5.200922 5.087337 38 H 4.386676 10.850314 8.807981 7.140000 7.045588 39 H 6.740963 12.842203 10.465376 9.420782 9.315095 40 H 7.148408 11.605902 8.228023 9.036208 8.997849 41 H 4.959510 9.324466 5.952124 6.592050 6.587812 42 H 4.924175 6.228022 2.325531 3.301331 4.062783 43 H 3.910109 6.718568 3.884802 2.526563 3.471090 6 7 8 9 10 6 N 0.000000 7 N 2.261396 0.000000 8 N 2.187837 1.350401 0.000000 9 N 8.007704 6.932629 6.031309 0.000000 10 N 15.560187 14.359557 13.529966 7.600259 0.000000 11 C 1.358413 1.319844 2.079723 8.009239 15.520503 12 C 1.319505 2.205969 1.346283 6.794614 14.314761 13 C 3.592134 2.429120 1.439989 4.675267 12.111835 14 C 4.339544 3.387295 2.478300 3.777944 11.369726 15 C 4.482729 3.302755 2.946930 4.637645 12.050268 16 C 4.460939 3.848900 3.558756 5.562123 12.891032 17 C 5.168770 4.470250 4.547017 6.597000 13.669638 18 C 5.872388 4.691740 5.038345 6.837909 13.644595 19 C 5.855281 4.225750 4.603005 6.131783 12.887374 20 C 5.189663 3.492955 3.580595 5.036579 12.106392 21 C 5.766619 4.599701 3.767986 2.378628 9.927112 22 C 6.739263 5.838222 4.849572 1.340598 8.896792 23 C 8.457601 7.967372 6.810803 2.304554 7.768088 24 C 8.866901 8.017880 7.000106 1.338402 6.855406 25 C 10.289279 9.326265 8.363709 2.436205 5.384887 26 C 11.279130 10.486469 9.443170 3.714491 4.829070 27 C 12.598838 11.709418 10.711435 4.855820 3.506398 28 C 13.011323 11.898050 11.016868 5.057255 2.591690 29 C 12.170485 10.895029 10.113300 4.214218 3.508942 30 C 10.801604 9.573770 8.762918 2.829924 4.830039 31 C 14.415533 13.249782 12.399224 6.455306 1.161941 32 H 2.151137 2.098924 3.122036 8.957758 16.435614 33 H 2.150290 3.232462 2.133340 6.584205 14.007100 34 H 4.275456 4.209059 3.683917 5.770798 13.120814 35 H 6.709622 5.594929 6.051154 7.755809 14.301947 36 H 6.272658 4.752922 4.177740 2.555231 9.724603 37 H 9.175284 8.865315 7.656811 3.341317 7.705484 38 H 11.120620 10.541316 9.412235 4.073095 5.628269 39 H 13.393388 12.611657 11.565572 5.819210 3.487671 40 H 12.672763 11.244752 10.569019 4.853220 3.491537 41 H 10.211932 8.832244 8.127329 2.467580 5.649448 42 H 4.204042 2.494551 2.050862 4.778977 11.984651 43 H 3.978012 3.228707 2.076915 4.569908 11.832419 11 12 13 14 15 11 C 0.000000 12 C 2.087322 0.000000 13 C 3.464232 2.516956 0.000000 14 C 4.318585 3.259678 1.547557 0.000000 15 C 4.176004 3.768723 2.560273 1.564315 0.000000 16 C 4.336839 3.964589 3.592352 2.565496 1.398170 17 C 4.834420 4.965977 4.734422 3.835891 2.398217 18 C 5.232243 5.723990 5.116101 4.364767 2.800472 19 C 5.064591 5.562801 4.441064 3.859091 2.422136 20 C 4.527220 4.649157 3.162925 2.587375 1.395322 21 C 5.669655 4.641393 2.495909 1.476559 2.423365 22 C 6.830456 5.519145 3.572209 2.567194 3.608986 23 C 8.817872 7.174031 5.630393 4.727218 5.833693 24 C 9.020249 7.603545 5.680450 4.788646 5.751199 25 C 10.383742 9.028657 6.999967 6.157961 7.026108 26 C 11.486875 9.990878 8.112625 7.289888 8.235751 27 C 12.753532 11.314468 9.349304 8.549891 9.431389 28 C 13.022667 11.759085 9.613831 8.835046 9.582904 29 C 12.067186 10.960599 8.701401 7.933497 8.571773 30 C 10.724182 9.590964 7.361055 6.560379 7.241041 31 C 14.396486 13.167211 10.986495 10.229755 10.936855 32 H 1.081704 3.131551 4.451698 5.276188 4.928869 33 H 3.147807 1.080349 2.847274 3.368504 4.163322 34 H 4.481945 3.734717 3.828818 2.794438 2.180572 35 H 6.027140 6.685894 6.192207 5.449007 3.885065 36 H 5.948266 5.249701 2.898978 2.194188 2.666222 37 H 9.643808 7.891668 6.542291 5.673110 6.795771 38 H 11.455176 9.820735 8.150420 7.334507 8.375040 39 H 13.618525 12.096186 10.226773 9.436706 10.364056 40 H 12.461549 11.505100 9.158366 8.429280 8.943584 41 H 10.023578 9.053078 6.731851 5.950637 6.503931 42 H 3.742261 3.332398 1.087969 2.176028 2.830632 43 H 4.103884 2.767382 1.092897 2.152314 3.492892 16 17 18 19 20 16 C 0.000000 17 C 1.386672 0.000000 18 C 2.432549 1.396559 0.000000 19 C 2.793404 2.389599 1.381562 0.000000 20 C 2.397318 2.728314 2.376462 1.367664 0.000000 21 C 3.541326 4.672969 4.972630 4.261041 2.989429 22 C 4.481554 5.648987 6.068336 5.470365 4.281407 23 C 6.418369 7.605510 8.203326 7.769429 6.648107 24 C 6.527949 7.607163 7.973061 7.371896 6.291267 25 C 7.832361 8.821383 9.066977 8.406215 7.404640 26 C 8.954488 9.980740 10.320085 9.727643 8.716209 27 C 10.179183 11.141800 11.390100 10.754643 9.800584 28 C 10.415277 11.275211 11.352763 10.625641 9.754969 29 C 9.474792 10.269512 10.232122 9.435126 8.607903 30 C 8.149388 9.001913 9.032780 8.253388 7.357131 31 C 11.774795 12.586341 12.602565 11.856508 11.038739 32 H 4.992586 5.229806 5.479805 5.383884 5.084278 33 H 4.291786 5.437147 6.342759 6.232707 5.234916 34 H 1.083615 2.129233 3.398486 3.875468 3.399184 35 H 3.397089 2.140578 1.089777 2.175490 3.381773 36 H 3.942393 4.853892 4.841988 3.893130 2.682478 37 H 7.274772 8.467088 9.143975 8.781741 7.676392 38 H 9.000111 10.096114 10.573640 10.067995 9.012153 39 H 11.061701 12.049113 12.357968 11.764272 10.798201 40 H 9.890564 10.586426 10.408388 9.548660 8.814163 41 H 7.482600 8.265757 8.182457 7.330569 6.474896 42 H 4.063182 5.018056 5.101992 4.179589 2.924883 43 H 4.455871 5.691139 6.158120 5.492011 4.178738 21 22 23 24 25 21 C 0.000000 22 C 1.382728 0.000000 23 C 3.791414 2.424268 0.000000 24 C 3.528006 2.223023 1.402527 0.000000 25 C 4.805805 3.604190 2.553050 1.470769 0.000000 26 C 6.022339 4.728145 3.018984 2.507049 1.400885 27 C 7.220557 5.985265 4.403230 3.775751 2.420466 28 C 7.415291 6.329822 5.215615 4.263747 2.793199 29 C 6.472220 5.547520 4.968433 3.755803 2.420854 30 C 5.106491 4.163628 3.793417 2.477501 1.401544 31 C 8.795184 7.743860 6.620008 5.693475 4.222947 32 H 6.597306 7.809910 9.855339 10.012461 11.356307 33 H 4.652336 5.282394 6.624503 7.227439 8.672706 34 H 3.872647 4.588847 6.228366 6.568739 7.937293 35 H 6.004942 7.057215 9.137868 8.874379 9.905361 36 H 1.085235 2.090372 4.459596 3.869052 4.926353 37 H 4.838046 3.487353 1.081665 2.237551 2.940877 38 H 6.204702 4.843003 2.713805 2.745811 2.166755 39 H 8.155685 6.874394 5.057857 4.652430 3.404358 40 H 6.954226 6.190003 5.914102 4.624229 3.405246 41 H 4.476567 3.774580 4.067000 2.667074 2.148700 42 H 2.696223 3.895399 6.101683 5.910299 7.104721 43 H 2.775691 3.497458 5.225367 5.399355 6.713787 26 27 28 29 30 26 C 0.000000 27 C 1.385484 0.000000 28 C 2.409552 1.400826 0.000000 29 C 2.791205 2.428484 1.401415 0.000000 30 C 2.417197 2.790413 2.408985 1.384707 0.000000 31 C 3.715812 2.449869 1.429749 2.451733 3.716148 32 H 12.491487 13.741639 13.961811 12.962203 11.633461 33 H 9.520916 10.872763 11.433614 10.745423 9.376683 34 H 8.944100 10.224125 10.600872 9.774123 8.429081 35 H 11.154866 12.177904 12.085888 10.948026 9.804566 36 H 6.252045 7.323867 7.313226 6.222402 4.923709 37 H 2.885935 4.218509 5.265876 5.304366 4.315552 38 H 1.084698 2.129496 3.385178 3.875778 3.407993 39 H 2.147630 1.084418 2.157759 3.410361 3.874815 40 H 3.875771 3.410268 2.158182 1.084582 2.147660 41 H 3.396038 3.874535 3.395697 2.146235 1.084190 42 H 8.302528 9.453400 9.567825 8.553980 7.267867 43 H 7.715505 8.966885 9.331036 8.527569 7.203504 31 32 33 34 35 31 C 0.000000 32 H 15.321643 0.000000 33 H 12.852425 4.163792 0.000000 34 H 11.987178 5.210828 3.835461 0.000000 35 H 13.291439 6.127079 7.326745 4.263085 0.000000 36 H 8.630489 6.781213 5.430700 4.510364 5.821194 37 H 6.597489 10.696857 7.236421 6.975174 10.062353 38 H 4.577448 12.490099 9.246840 8.860134 11.438304 39 H 2.671666 14.626052 11.588484 11.038304 13.147392 40 H 2.674123 13.306045 11.376945 10.290485 11.064862 41 H 4.595019 10.886724 8.950570 7.876999 8.940370 42 H 10.891113 4.584307 3.831249 4.533690 6.140652 43 H 10.705653 5.131384 2.762164 4.510712 7.241490 36 37 38 39 40 36 H 0.000000 37 H 5.538226 0.000000 38 H 6.606467 2.215238 0.000000 39 H 8.324776 4.661428 2.452104 0.000000 40 H 6.546981 6.329541 4.960306 4.304786 0.000000 41 H 4.115335 4.799010 4.301662 4.958948 2.479578 42 H 2.672420 7.077176 8.470155 10.383738 8.895700 43 H 3.320074 6.055698 7.670204 9.785259 9.063692 41 42 43 41 H 0.000000 42 H 6.533628 0.000000 43 H 6.696829 1.783179 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3171676 0.0584807 0.0553573 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4245886749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.004341 -0.002144 0.001417 Rot= 1.000000 0.000035 0.000003 -0.000155 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 939 573. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3194 992. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09855855 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000035316 0.000022525 0.000016330 2 9 -0.000005616 -0.000037192 0.000004984 3 9 -0.000010697 -0.000059546 -0.000094130 4 8 -0.000157880 -0.000166741 0.000173997 5 1 0.000149405 0.000010550 -0.000022432 6 7 0.000150506 -0.000086761 -0.000032763 7 7 0.000184110 0.000049876 0.000039337 8 7 -0.000024397 -0.000023439 -0.000092360 9 7 -0.000001190 0.000018076 -0.000104839 10 7 -0.000035000 0.000024677 0.000045934 11 6 -0.000228181 0.000014094 0.000044761 12 6 -0.000048111 0.000017274 -0.000020358 13 6 -0.000081785 0.000022329 0.000021386 14 6 -0.000022037 0.000174657 -0.000016116 15 6 -0.000018065 -0.000053583 0.000042583 16 6 0.000037905 0.000078160 -0.000018246 17 6 -0.000010125 -0.000058283 -0.000071500 18 6 -0.000007779 0.000077888 0.000013332 19 6 0.000023707 -0.000018892 0.000057863 20 6 0.000026821 0.000106780 0.000020234 21 6 0.000040752 -0.000125047 -0.000032847 22 6 0.000016602 0.000002793 0.000006659 23 6 0.000030931 0.000031567 -0.000061687 24 6 -0.000017108 -0.000066937 0.000085572 25 6 -0.000005930 0.000028931 0.000013108 26 6 0.000009797 -0.000055150 -0.000027628 27 6 -0.000015686 -0.000015379 0.000077451 28 6 -0.000018924 -0.000007161 -0.000004425 29 6 -0.000011258 0.000066718 0.000005502 30 6 0.000022281 -0.000008537 -0.000004256 31 6 0.000071473 -0.000044649 -0.000070858 32 1 -0.000005527 -0.000009997 0.000015525 33 1 0.000009338 0.000034499 0.000008381 34 1 -0.000020433 0.000020764 0.000001761 35 1 -0.000009649 -0.000019893 0.000007768 36 1 -0.000003757 -0.000004832 -0.000001278 37 1 0.000012650 -0.000003045 -0.000015897 38 1 -0.000012254 0.000031379 0.000015099 39 1 0.000005801 0.000004788 -0.000021525 40 1 0.000007663 -0.000018110 -0.000012933 41 1 -0.000005960 0.000001545 0.000016340 42 1 0.000035052 -0.000001260 -0.000002669 43 1 -0.000022129 0.000044567 -0.000005161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228181 RMS 0.000057912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147581 RMS 0.000037061 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -4.22D-06 DEPred=-5.07D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 2.1213D-01 5.9743D-02 Trust test= 8.32D-01 RLast= 1.99D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00785 0.00979 0.01156 0.01197 Eigenvalues --- 0.01297 0.01455 0.01570 0.01669 0.01701 Eigenvalues --- 0.01729 0.01796 0.01834 0.01981 0.02043 Eigenvalues --- 0.02078 0.02078 0.02092 0.02139 0.02147 Eigenvalues --- 0.02164 0.02181 0.02181 0.02210 0.02212 Eigenvalues --- 0.02215 0.02246 0.02265 0.02293 0.02328 Eigenvalues --- 0.02357 0.02455 0.02511 0.02525 0.03049 Eigenvalues --- 0.03628 0.04487 0.05499 0.06828 0.07290 Eigenvalues --- 0.07847 0.08388 0.09410 0.11724 0.12900 Eigenvalues --- 0.15841 0.15985 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16022 0.16066 Eigenvalues --- 0.16134 0.17435 0.20477 0.21998 0.22068 Eigenvalues --- 0.22942 0.22985 0.23430 0.23553 0.23679 Eigenvalues --- 0.23779 0.24030 0.24572 0.24851 0.24984 Eigenvalues --- 0.24998 0.25015 0.25174 0.25683 0.25855 Eigenvalues --- 0.26424 0.27970 0.28468 0.32190 0.33910 Eigenvalues --- 0.34349 0.34544 0.34951 0.35111 0.35309 Eigenvalues --- 0.35368 0.35382 0.35440 0.35521 0.35602 Eigenvalues --- 0.35784 0.35804 0.35886 0.36077 0.37280 Eigenvalues --- 0.39835 0.41003 0.41696 0.41707 0.42459 Eigenvalues --- 0.43526 0.43920 0.44403 0.45528 0.45599 Eigenvalues --- 0.46697 0.46733 0.46893 0.47115 0.48197 Eigenvalues --- 0.48892 0.49865 0.51636 0.52202 0.52599 Eigenvalues --- 0.53658 0.54015 0.54371 0.55857 0.57145 Eigenvalues --- 0.59791 0.63978 1.26766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.45171791D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00783 0.17569 -0.05427 -0.11744 -0.01181 Iteration 1 RMS(Cart)= 0.00175026 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000162 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 3.34511 -0.00004 0.00024 -0.00011 0.00013 3.34525 R2 3.18503 -0.00006 0.00020 -0.00017 0.00003 3.18506 R3 2.54194 0.00002 -0.00018 0.00006 -0.00012 2.54182 R4 2.58853 -0.00009 0.00018 -0.00035 -0.00018 2.58836 R5 1.82659 -0.00015 0.00017 -0.00038 -0.00021 1.82639 R6 2.65838 0.00015 0.00023 0.00036 0.00058 2.65896 R7 2.56703 0.00004 -0.00004 0.00014 0.00010 2.56713 R8 2.49350 -0.00000 -0.00004 -0.00011 -0.00015 2.49335 R9 2.55189 -0.00003 0.00013 -0.00019 -0.00006 2.55183 R10 2.49414 -0.00001 -0.00001 -0.00004 -0.00005 2.49409 R11 2.54411 -0.00001 0.00008 0.00000 0.00008 2.54418 R12 2.72119 0.00004 -0.00015 0.00012 -0.00003 2.72116 R13 2.53336 -0.00002 -0.00002 -0.00008 -0.00010 2.53326 R14 2.52921 0.00009 -0.00015 0.00031 0.00016 2.52937 R15 2.19575 0.00006 -0.00003 0.00007 0.00004 2.19579 R16 2.04412 -0.00002 0.00005 -0.00012 -0.00007 2.04406 R17 2.04156 -0.00003 0.00005 -0.00012 -0.00006 2.04150 R18 2.92446 -0.00001 -0.00004 -0.00006 -0.00011 2.92435 R19 2.05596 0.00001 0.00004 -0.00006 -0.00002 2.05595 R20 2.06528 -0.00004 0.00006 -0.00016 -0.00010 2.06518 R21 2.95613 0.00003 -0.00056 0.00050 -0.00006 2.95606 R22 2.79029 -0.00012 0.00025 -0.00033 -0.00008 2.79021 R23 2.64216 -0.00001 0.00004 -0.00008 -0.00004 2.64211 R24 2.63678 0.00003 -0.00004 0.00021 0.00016 2.63694 R25 2.62043 -0.00000 0.00005 -0.00003 0.00001 2.62044 R26 2.04774 -0.00002 0.00006 -0.00008 -0.00002 2.04771 R27 2.63911 0.00006 -0.00001 0.00025 0.00024 2.63935 R28 2.61077 0.00003 -0.00011 0.00001 -0.00010 2.61068 R29 2.05938 -0.00001 0.00001 -0.00004 -0.00003 2.05935 R30 2.58451 -0.00003 -0.00009 -0.00011 -0.00020 2.58431 R31 2.61298 -0.00004 -0.00015 0.00010 -0.00005 2.61293 R32 2.05080 -0.00001 0.00001 -0.00001 -0.00000 2.05080 R33 2.65039 -0.00001 -0.00001 -0.00010 -0.00011 2.65028 R34 2.04405 -0.00001 0.00001 -0.00004 -0.00003 2.04402 R35 2.77935 0.00003 -0.00001 0.00013 0.00012 2.77947 R36 2.64729 0.00003 -0.00004 0.00011 0.00006 2.64735 R37 2.64853 0.00000 0.00004 0.00005 0.00008 2.64862 R38 2.61819 0.00002 -0.00005 0.00004 -0.00002 2.61817 R39 2.04978 -0.00003 0.00006 -0.00014 -0.00008 2.04970 R40 2.64718 0.00000 0.00001 0.00004 0.00005 2.64723 R41 2.04925 -0.00002 0.00004 -0.00008 -0.00004 2.04921 R42 2.64829 0.00002 -0.00001 0.00007 0.00006 2.64835 R43 2.70183 -0.00004 0.00002 -0.00015 -0.00013 2.70171 R44 2.61672 -0.00000 -0.00003 -0.00003 -0.00007 2.61665 R45 2.04956 -0.00002 0.00005 -0.00008 -0.00003 2.04953 R46 2.04882 -0.00001 0.00002 -0.00006 -0.00004 2.04878 A1 1.55452 0.00001 -0.00015 0.00008 -0.00006 1.55446 A2 1.90479 0.00004 -0.00036 0.00049 0.00013 1.90492 A3 1.78743 -0.00008 0.00036 -0.00067 -0.00031 1.78712 A4 1.78556 -0.00005 0.00038 -0.00070 -0.00032 1.78524 A5 1.91595 0.00003 -0.00024 0.00036 0.00012 1.91608 A6 2.11198 -0.00001 0.00002 -0.00020 -0.00018 2.11179 A7 2.25446 -0.00002 0.00022 -0.00015 0.00007 2.25453 A8 1.95748 -0.00001 -0.00006 0.00009 0.00002 1.95751 A9 2.01058 0.00007 -0.00043 0.00082 0.00039 2.01097 A10 2.15140 -0.00004 0.00021 -0.00040 -0.00020 2.15120 A11 2.12119 -0.00003 0.00022 -0.00043 -0.00021 2.12098 A12 1.92523 0.00003 -0.00007 0.00018 0.00011 1.92535 A13 2.21643 0.00001 -0.00000 0.00004 0.00004 2.21647 A14 2.14152 -0.00004 0.00007 -0.00022 -0.00015 2.14136 A15 1.95571 0.00003 -0.00003 0.00007 0.00004 1.95574 A16 1.87843 -0.00002 0.00006 -0.00001 0.00005 1.87849 A17 1.90942 0.00000 0.00004 0.00002 0.00005 1.90948 A18 1.92137 0.00002 -0.00010 0.00030 0.00019 1.92157 A19 1.88427 -0.00002 -0.00013 -0.00003 -0.00016 1.88412 A20 1.91462 -0.00001 0.00017 -0.00036 -0.00019 1.91443 A21 1.83736 0.00004 0.00005 -0.00006 -0.00001 1.83736 A22 1.95316 0.00008 0.00001 0.00059 0.00060 1.95376 A23 1.95820 -0.00013 -0.00037 -0.00036 -0.00073 1.95747 A24 1.93242 -0.00007 0.00021 -0.00005 0.00016 1.93258 A25 1.94121 0.00003 0.00026 -0.00022 0.00004 1.94125 A26 1.84376 0.00005 -0.00014 0.00009 -0.00005 1.84372 A27 2.09245 0.00007 0.00040 0.00006 0.00046 2.09291 A28 2.12584 -0.00003 -0.00041 0.00007 -0.00034 2.12550 A29 2.06343 -0.00004 -0.00000 -0.00013 -0.00013 2.06329 A30 2.07512 0.00006 -0.00010 0.00032 0.00022 2.07534 A31 2.13713 -0.00001 0.00020 -0.00016 0.00004 2.13716 A32 2.06919 -0.00004 -0.00014 -0.00010 -0.00025 2.06894 A33 2.06517 -0.00002 0.00006 -0.00013 -0.00007 2.06510 A34 2.08989 0.00006 -0.00013 0.00034 0.00020 2.09010 A35 2.12675 -0.00004 0.00009 -0.00026 -0.00016 2.12658 A36 2.07111 -0.00001 -0.00004 -0.00013 -0.00018 2.07093 A37 2.06510 -0.00001 0.00006 -0.00005 0.00001 2.06511 A38 2.14534 0.00002 -0.00001 0.00018 0.00017 2.14551 A39 2.08794 0.00001 0.00003 0.00029 0.00032 2.08826 A40 2.05169 -0.00002 -0.00022 0.00018 -0.00004 2.05166 A41 2.09319 0.00001 0.00018 -0.00002 0.00016 2.09334 A42 2.13760 0.00001 0.00006 -0.00020 -0.00014 2.13746 A43 2.22917 -0.00013 -0.00036 0.00022 -0.00014 2.22902 A44 2.04257 0.00006 0.00011 -0.00008 0.00003 2.04261 A45 2.01141 0.00006 0.00025 -0.00014 0.00011 2.01152 A46 1.96729 0.00002 0.00009 -0.00009 0.00001 1.96730 A47 2.19031 -0.00008 -0.00018 0.00009 -0.00009 2.19022 A48 2.12426 0.00007 0.00010 0.00000 0.00010 2.12436 A49 1.94829 0.00003 0.00001 0.00009 0.00010 1.94839 A50 2.10018 -0.00003 0.00013 -0.00022 -0.00008 2.10010 A51 2.23467 0.00000 -0.00014 0.00012 -0.00002 2.23465 A52 1.99714 -0.00004 0.00012 -0.00019 -0.00007 1.99707 A53 2.09796 0.00003 -0.00009 0.00014 0.00005 2.09800 A54 2.18803 0.00001 -0.00003 0.00005 0.00003 2.18806 A55 2.12244 -0.00001 0.00009 -0.00011 -0.00002 2.12242 A56 2.08022 0.00000 -0.00003 0.00006 0.00002 2.08024 A57 2.08052 0.00000 -0.00006 0.00005 -0.00001 2.08052 A58 2.10505 -0.00000 0.00003 -0.00002 0.00001 2.10506 A59 2.10822 0.00001 -0.00005 0.00012 0.00007 2.10829 A60 2.06990 -0.00001 0.00002 -0.00010 -0.00008 2.06982 A61 2.08942 -0.00002 0.00007 -0.00013 -0.00006 2.08936 A62 2.09992 -0.00000 0.00004 -0.00006 -0.00003 2.09989 A63 2.09385 0.00002 -0.00011 0.00019 0.00008 2.09394 A64 2.09678 0.00003 -0.00013 0.00021 0.00008 2.09687 A65 2.09224 -0.00002 0.00004 -0.00010 -0.00007 2.09218 A66 2.09416 -0.00001 0.00009 -0.00011 -0.00001 2.09414 A67 2.08883 -0.00002 0.00009 -0.00015 -0.00006 2.08878 A68 2.09345 0.00002 -0.00012 0.00020 0.00008 2.09353 A69 2.10090 -0.00000 0.00003 -0.00005 -0.00002 2.10087 A70 2.10576 0.00001 -0.00001 0.00004 0.00003 2.10579 A71 2.07835 0.00001 -0.00011 0.00013 0.00002 2.07838 A72 2.09908 -0.00002 0.00012 -0.00017 -0.00005 2.09902 A73 3.14113 0.00002 0.00077 -0.00034 0.00042 3.14155 A74 3.14198 -0.00004 -0.00007 -0.00156 -0.00163 3.14035 D1 -0.00554 -0.00001 0.00026 -0.00102 -0.00077 -0.00630 D2 3.08137 0.00000 0.00041 -0.00080 -0.00039 3.08098 D3 0.00003 0.00001 -0.00019 0.00082 0.00063 0.00066 D4 3.13308 0.00001 -0.00017 0.00052 0.00035 3.13343 D5 -2.87384 0.00002 0.00111 0.00123 0.00234 -2.87150 D6 -0.77353 -0.00000 0.00140 0.00145 0.00285 -0.77068 D7 1.29554 0.00003 0.00098 0.00173 0.00271 1.29825 D8 0.00115 0.00009 0.00031 0.00198 0.00229 0.00344 D9 3.13669 -0.00000 -0.00015 0.00010 -0.00005 3.13664 D10 -0.00465 -0.00005 -0.00012 -0.00100 -0.00112 -0.00577 D11 3.13730 -0.00002 -0.00032 -0.00017 -0.00049 3.13681 D12 -0.00550 0.00006 0.00027 0.00130 0.00157 -0.00393 D13 -3.10796 0.00005 0.00029 0.00100 0.00129 -3.10667 D14 0.00270 -0.00010 -0.00037 -0.00206 -0.00243 0.00027 D15 -3.13296 -0.00000 0.00009 -0.00022 -0.00013 -3.13309 D16 0.00673 -0.00001 -0.00010 -0.00017 -0.00027 0.00646 D17 -3.13521 -0.00003 0.00009 -0.00096 -0.00087 -3.13608 D18 3.10505 0.00000 -0.00013 0.00015 0.00003 3.10508 D19 -0.03688 -0.00002 0.00006 -0.00063 -0.00057 -0.03745 D20 1.78207 0.00002 -0.00002 0.00042 0.00040 1.78248 D21 -0.33267 -0.00001 0.00008 0.00002 0.00010 -0.33257 D22 -2.41199 0.00001 -0.00018 0.00044 0.00027 -2.41173 D23 -1.31201 0.00001 0.00001 0.00005 0.00007 -1.31194 D24 2.85643 -0.00003 0.00011 -0.00035 -0.00023 2.85620 D25 0.77711 0.00000 -0.00014 0.00007 -0.00007 0.77704 D26 0.00971 0.00001 -0.00025 0.00094 0.00069 0.01040 D27 -3.07955 0.00000 -0.00039 0.00072 0.00033 -3.07922 D28 -0.00987 -0.00001 0.00010 -0.00030 -0.00020 -0.01007 D29 -3.14071 -0.00001 0.00010 -0.00046 -0.00036 -3.14106 D30 1.14651 0.00006 -0.00060 0.00011 -0.00049 1.14602 D31 -0.96741 -0.00002 -0.00076 -0.00053 -0.00129 -0.96870 D32 -3.01181 -0.00005 -0.00088 -0.00048 -0.00136 -3.01317 D33 -3.04688 0.00006 -0.00061 0.00034 -0.00027 -3.04715 D34 1.12239 -0.00001 -0.00077 -0.00030 -0.00107 1.12132 D35 -0.92201 -0.00005 -0.00089 -0.00025 -0.00113 -0.92314 D36 -0.95727 0.00005 -0.00054 0.00006 -0.00048 -0.95775 D37 -3.07118 -0.00003 -0.00070 -0.00058 -0.00128 -3.07246 D38 1.16760 -0.00006 -0.00082 -0.00053 -0.00135 1.16625 D39 -0.04644 -0.00003 -0.00091 0.00040 -0.00051 -0.04695 D40 -3.12872 -0.00001 -0.00070 0.00048 -0.00023 -3.12895 D41 1.99749 0.00003 -0.00071 0.00066 -0.00004 1.99745 D42 -1.08479 0.00004 -0.00050 0.00074 0.00024 -1.08455 D43 -2.18225 0.00005 -0.00037 0.00043 0.00006 -2.18219 D44 1.01865 0.00006 -0.00016 0.00051 0.00035 1.01899 D45 0.10127 -0.00004 -0.00059 -0.00047 -0.00106 0.10021 D46 -3.03092 -0.00003 -0.00029 -0.00060 -0.00088 -3.03180 D47 -1.95164 -0.00003 -0.00058 -0.00002 -0.00060 -1.95225 D48 1.19935 -0.00002 -0.00028 -0.00015 -0.00042 1.19893 D49 2.23386 0.00002 -0.00089 0.00010 -0.00078 2.23307 D50 -0.89834 0.00002 -0.00059 -0.00002 -0.00061 -0.89894 D51 -3.10667 -0.00001 0.00024 -0.00051 -0.00027 -3.10694 D52 -0.02963 0.00001 -0.00069 0.00061 -0.00008 -0.02971 D53 -0.02228 -0.00002 0.00003 -0.00058 -0.00055 -0.02283 D54 3.05476 -0.00000 -0.00090 0.00054 -0.00036 3.05440 D55 0.05585 0.00005 -0.00085 0.00198 0.00113 0.05699 D56 -3.12625 0.00002 -0.00038 0.00090 0.00052 -3.12573 D57 -3.02739 0.00006 -0.00066 0.00205 0.00139 -3.02599 D58 0.07370 0.00003 -0.00019 0.00097 0.00078 0.07448 D59 3.13926 0.00001 -0.00015 0.00066 0.00051 3.13977 D60 -0.05875 -0.00000 0.00026 -0.00043 -0.00017 -0.05892 D61 0.05969 -0.00000 0.00073 -0.00041 0.00031 0.06000 D62 -3.13833 -0.00002 0.00114 -0.00150 -0.00036 -3.13869 D63 -3.10851 0.00000 0.00004 -0.00004 -0.00001 -3.10852 D64 0.09276 -0.00000 0.00007 -0.00011 -0.00004 0.09272 D65 0.09028 0.00002 -0.00038 0.00107 0.00069 0.09097 D66 -2.99163 0.00001 -0.00035 0.00100 0.00065 -2.99098 D67 -0.03899 -0.00002 0.00022 -0.00069 -0.00047 -0.03947 D68 3.04001 -0.00001 0.00019 -0.00063 -0.00044 3.03957 D69 3.05754 -0.00004 0.00054 -0.00143 -0.00089 3.05665 D70 -0.04261 -0.00001 0.00007 -0.00033 -0.00026 -0.04287 D71 0.08283 -0.00002 -0.00033 -0.00010 -0.00043 0.08240 D72 -3.11806 -0.00000 -0.00016 0.00013 -0.00003 -3.11809 D73 -3.06802 -0.00003 -0.00063 0.00002 -0.00061 -3.06863 D74 0.01428 -0.00001 -0.00046 0.00026 -0.00020 0.01407 D75 0.00557 -0.00000 0.00010 -0.00049 -0.00039 0.00517 D76 3.13576 -0.00000 0.00010 -0.00033 -0.00023 3.13553 D77 -3.12666 -0.00000 0.00007 -0.00016 -0.00009 -3.12675 D78 0.00353 -0.00000 0.00007 0.00000 0.00007 0.00360 D79 -3.06283 -0.00002 -0.00054 -0.00105 -0.00159 -3.06443 D80 0.07859 -0.00002 -0.00048 -0.00111 -0.00159 0.07700 D81 0.09077 -0.00002 -0.00054 -0.00123 -0.00176 0.08900 D82 -3.05100 -0.00002 -0.00048 -0.00128 -0.00176 -3.05275 D83 -3.13863 -0.00000 0.00005 -0.00006 -0.00001 -3.13864 D84 0.00966 -0.00000 0.00006 -0.00020 -0.00015 0.00952 D85 0.00313 -0.00000 -0.00000 -0.00001 -0.00002 0.00312 D86 -3.13176 -0.00000 -0.00000 -0.00015 -0.00015 -3.13191 D87 3.13897 0.00000 -0.00006 0.00008 0.00002 3.13898 D88 -0.00142 0.00000 -0.00009 0.00012 0.00003 -0.00138 D89 -0.00279 0.00000 -0.00000 0.00003 0.00002 -0.00277 D90 3.14001 0.00000 -0.00003 0.00007 0.00004 3.14005 D91 -0.00117 -0.00000 0.00001 -0.00002 -0.00001 -0.00119 D92 -3.14055 -0.00000 0.00001 -0.00004 -0.00003 -3.14059 D93 3.13386 0.00000 0.00001 0.00011 0.00012 3.13399 D94 -0.00552 0.00000 0.00001 0.00009 0.00010 -0.00542 D95 -0.00116 0.00000 -0.00001 0.00005 0.00004 -0.00113 D96 3.14128 0.00000 -0.00002 0.00008 0.00006 3.14133 D97 3.13823 0.00000 -0.00001 0.00007 0.00006 3.13828 D98 -0.00252 0.00000 -0.00002 0.00010 0.00008 -0.00244 D99 0.00150 -0.00000 0.00001 -0.00003 -0.00003 0.00147 D100 -3.14101 0.00000 0.00001 0.00000 0.00001 -3.14100 D101 -3.14094 -0.00000 0.00002 -0.00007 -0.00005 -3.14099 D102 -0.00026 -0.00000 0.00002 -0.00003 -0.00001 -0.00027 D103 0.00050 0.00000 0.00000 -0.00000 -0.00000 0.00050 D104 3.14087 -0.00000 0.00003 -0.00005 -0.00002 3.14085 D105 -3.14018 -0.00000 -0.00000 -0.00004 -0.00004 -3.14022 D106 0.00019 -0.00000 0.00003 -0.00009 -0.00006 0.00013 Item Value Threshold Converged? Maximum Force 0.000148 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.007062 0.000006 NO RMS Displacement 0.001751 0.000004 NO Predicted change in Energy=-1.222545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189539 5.353019 7.721725 2 9 0 -0.342303 7.425731 1.470757 3 9 0 2.966320 10.153393 4.815554 4 8 0 2.730363 5.925007 5.045981 5 1 0 1.783681 5.738766 4.989449 6 7 0 5.148191 6.087389 1.620950 7 7 0 4.907790 8.147670 2.522463 8 7 0 4.746875 7.194205 3.465071 9 7 0 1.884736 7.723403 8.747431 10 7 0 -0.107178 9.154361 15.941117 11 6 0 5.145767 7.433525 1.438359 12 6 0 4.888593 5.975947 2.909777 13 6 0 4.420635 7.542194 4.823746 14 6 0 2.922336 7.315881 5.137819 15 6 0 2.020458 8.098415 4.127257 16 6 0 1.200386 7.398027 3.237452 17 6 0 0.440821 8.111491 2.322625 18 6 0 0.419992 9.507980 2.312033 19 6 0 1.262418 10.189627 3.168915 20 6 0 2.057523 9.490229 4.034288 21 6 0 2.570990 7.839510 6.472911 22 6 0 2.206820 7.118636 7.595224 23 6 0 1.754217 5.501067 9.343254 24 6 0 1.638071 6.845053 9.726822 25 6 0 1.266682 7.318268 11.069015 26 6 0 1.091285 6.430154 12.138154 27 6 0 0.737898 6.898182 13.393386 28 6 0 0.555582 8.272253 13.596071 29 6 0 0.731224 9.169649 12.534053 30 6 0 1.084039 8.691258 11.283462 31 6 0 0.190590 8.758954 14.889862 32 1 0 5.331661 7.902668 0.481618 33 1 0 4.795535 5.061536 3.477468 34 1 0 1.178978 6.315439 3.195715 35 1 0 -0.301614 10.009416 1.667501 36 1 0 2.588691 8.917081 6.600429 37 1 0 1.592738 4.619016 9.948131 38 1 0 1.234777 5.363520 12.003319 39 1 0 0.604289 6.206520 14.217806 40 1 0 0.589818 10.232906 12.694577 41 1 0 1.221703 9.376918 10.455005 42 1 0 4.678533 8.589438 4.966660 43 1 0 5.005552 6.922295 5.507782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.055563 0.000000 3 F 5.665051 5.438271 0.000000 4 O 2.789134 4.947290 4.241228 0.000000 5 H 2.789060 4.443743 4.573598 0.966482 0.000000 6 N 6.819998 5.653250 5.612347 4.195605 4.773703 7 N 6.498560 5.402847 3.612547 4.006190 4.652836 8 N 5.296134 5.470888 3.708230 2.859451 3.636282 9 N 2.600712 7.615661 4.747033 4.201195 4.251050 10 N 9.342565 14.575143 11.585448 11.712572 11.626723 11 C 7.249033 5.488171 4.853155 4.596166 5.175526 12 C 5.552276 5.615597 4.977768 3.037091 3.744565 13 C 4.262459 5.825949 2.988889 2.349830 3.198958 14 C 3.326618 4.910935 2.856092 1.407060 1.950856 15 C 4.526145 3.618306 2.364602 2.464086 2.523366 16 C 5.026847 2.345606 3.633314 2.789515 2.482513 17 C 6.310109 1.345076 4.094167 4.176049 3.813797 18 C 7.046968 2.371624 3.628768 5.064580 4.820287 19 C 6.706744 3.619114 2.369814 4.885204 4.836964 20 C 5.543567 4.073452 1.369699 3.766570 3.880824 21 C 2.808502 5.803450 2.873529 2.393084 2.689543 22 C 1.770228 6.640891 4.184872 2.863126 2.978784 23 C 1.685461 8.371137 6.604043 4.427091 4.360389 24 C 2.559433 8.510092 6.068764 4.893859 4.867009 25 C 3.989765 9.732777 7.073363 6.352989 6.302637 26 C 4.676669 10.809242 8.426074 7.296620 7.215360 27 C 6.054959 11.983081 9.441476 8.636907 8.547752 28 C 6.760154 12.187947 9.297732 9.129254 9.055425 29 C 6.312832 11.251232 8.095593 8.402111 8.354620 30 C 5.005192 9.996259 6.893087 7.019166 6.987225 31 C 8.184032 13.495697 10.542334 10.553847 10.472710 32 H 8.294142 5.779250 5.426196 5.613493 6.131164 33 H 4.988977 6.001140 5.573465 2.733268 3.437440 34 H 4.736270 2.553923 4.533029 2.445959 1.978812 35 H 8.033773 2.591485 4.539864 6.106505 5.798469 36 H 3.757548 6.093306 2.203825 3.374742 3.653078 37 H 2.419053 9.137172 7.671988 5.199123 5.087124 38 H 4.386768 10.847800 8.809375 7.138389 7.045317 39 H 6.740961 12.840163 10.467060 9.419226 9.315167 40 H 7.148543 11.607033 8.230011 9.035538 8.999533 41 H 4.959767 9.325769 5.953991 6.591607 6.589709 42 H 4.925432 6.227707 2.323889 3.301644 4.062882 43 H 3.910767 6.719417 3.882993 2.526723 3.471291 6 7 8 9 10 6 N 0.000000 7 N 2.261697 0.000000 8 N 2.187893 1.350369 0.000000 9 N 8.007085 6.933187 6.031187 0.000000 10 N 15.559319 14.360488 13.529811 7.600295 0.000000 11 C 1.358465 1.319817 2.079411 8.008800 15.520461 12 C 1.319426 2.206074 1.346324 6.793744 14.313486 13 C 3.592171 2.428955 1.439975 4.675353 12.111817 14 C 4.339584 3.387327 2.478272 3.777828 11.369662 15 C 4.484251 3.303706 2.947784 4.637355 12.050276 16 C 4.462736 3.849417 3.559626 5.561841 12.890987 17 C 5.171912 4.471583 4.548483 6.596487 13.669353 18 C 5.876554 4.694150 5.040333 6.836997 13.643859 19 C 5.858650 4.228028 4.604530 6.131018 12.887076 20 C 5.191893 3.494582 3.581669 5.036392 12.106664 21 C 5.766578 4.600178 3.768023 2.378627 9.927152 22 C 6.738478 5.838412 4.849305 1.340545 8.896780 23 C 8.455578 7.966976 6.809974 2.304521 7.768085 24 C 8.865672 8.018145 6.999721 1.338488 6.855382 25 C 10.288202 9.326796 8.363438 2.436366 5.384804 26 C 11.277746 10.486996 9.442960 3.714709 4.829093 27 C 12.597552 11.710089 10.711254 4.856041 3.506484 28 C 13.010350 11.898825 11.016637 5.057390 2.591642 29 C 12.169870 10.895874 10.113074 4.214347 3.508738 30 C 10.801000 9.574532 8.762692 2.830073 4.829826 31 C 14.414544 13.250592 12.398952 6.455381 1.161960 32 H 2.151041 2.098748 3.121680 8.957516 16.436053 33 H 2.150209 3.232469 2.133261 6.582614 14.004655 34 H 4.276277 4.208845 3.684382 5.770789 13.120935 35 H 6.714524 5.597762 6.053421 7.754443 14.300526 36 H 6.273229 4.753947 4.178101 2.555394 9.724838 37 H 9.172748 8.864621 7.655733 3.341282 7.705515 38 H 11.119010 10.541781 9.412116 4.073365 5.628283 39 H 13.391864 12.612265 11.565374 5.819406 3.487944 40 H 12.672383 11.245665 10.568756 4.853285 3.491287 41 H 10.211701 8.833091 8.127130 2.467698 5.649149 42 H 4.204117 2.494357 2.050881 4.780120 11.985862 43 H 3.978049 3.228502 2.076901 4.569091 11.831171 11 12 13 14 15 11 C 0.000000 12 C 2.087042 0.000000 13 C 3.463881 2.517020 0.000000 14 C 4.317811 3.259718 1.547501 0.000000 15 C 4.176099 3.770056 2.560337 1.564282 0.000000 16 C 4.336361 3.966428 3.592648 2.565786 1.398147 17 C 4.835089 4.968700 4.734831 3.836175 2.398359 18 C 5.234464 5.727211 5.116459 4.364870 2.800607 19 C 5.066687 5.565195 4.440912 3.858799 2.422027 20 C 4.528370 4.650771 3.162655 2.587175 1.395409 21 C 5.669305 4.641129 2.495863 1.476517 2.423264 22 C 6.829609 5.518248 3.572320 2.567043 3.608531 23 C 8.816142 7.172130 5.630447 4.726916 5.832986 24 C 9.019359 7.602193 5.680565 4.788524 5.750848 25 C 10.383165 9.027360 7.000067 6.157944 7.026009 26 C 11.486130 9.989434 8.113062 7.289853 8.235346 27 C 12.752983 11.313039 9.349654 8.549891 9.431154 28 C 13.022412 11.757759 9.613808 8.835055 9.583033 29 C 12.067176 10.959477 8.701103 7.933581 8.572274 30 C 10.724065 9.589898 7.360785 6.560482 7.241520 31 C 14.396300 13.165819 10.986376 10.229723 10.937019 32 H 1.081668 3.131217 4.451291 5.275355 4.928800 33 H 3.147533 1.080315 2.847223 3.368636 4.164842 34 H 4.480383 3.736076 3.829328 2.794986 2.180564 35 H 6.030065 6.689572 6.192633 5.449045 3.885144 36 H 5.948659 5.249831 2.898782 2.194171 2.666398 37 H 9.641665 7.889382 6.542270 5.672743 6.794979 38 H 11.454220 9.819264 8.151232 7.334484 8.374324 39 H 13.617813 12.094625 10.227262 9.436641 10.363589 40 H 12.461767 11.504064 9.157787 8.429369 8.944370 41 H 10.023720 9.052246 6.731304 5.950840 6.504842 42 H 3.742105 3.332451 1.087959 2.176113 2.830382 43 H 4.103805 2.767468 1.092844 2.152108 3.492834 16 17 18 19 20 16 C 0.000000 17 C 1.386679 0.000000 18 C 2.432553 1.396684 0.000000 19 C 2.793130 2.389535 1.381510 0.000000 20 C 2.397278 2.728449 2.376548 1.367559 0.000000 21 C 3.541420 4.672951 4.972271 4.260493 2.989215 22 C 4.481200 5.648435 6.067440 5.469469 4.281006 23 C 6.417633 7.604509 8.202047 7.768328 6.647596 24 C 6.527578 7.606537 7.972075 7.371121 6.291092 25 C 7.832250 8.821031 9.066226 8.405730 7.404744 26 C 8.953837 9.979710 10.318735 9.726776 8.716096 27 C 10.178740 11.141011 11.388964 10.754001 9.800655 28 C 10.415423 11.275176 11.352309 10.625513 9.755357 29 C 9.475524 10.270214 10.232351 9.435482 8.608591 30 C 8.150108 9.002581 9.032969 8.253654 7.357755 31 C 11.774993 12.586392 12.602200 11.856485 11.039189 32 H 4.991665 5.230032 5.481965 5.386138 5.085450 33 H 4.294403 5.440536 6.346217 6.235017 5.236419 34 H 1.083603 2.129076 3.398421 3.875178 3.399167 35 H 3.397073 2.140681 1.089760 2.175526 3.381828 36 H 3.942655 4.854063 4.841771 3.892770 2.682483 37 H 7.273930 8.465970 9.142609 8.780580 7.675825 38 H 8.998935 10.094432 10.571729 10.066716 9.011776 39 H 11.060886 12.047862 12.356417 11.763344 10.798087 40 H 9.891742 10.587728 10.409206 9.549476 8.815120 41 H 7.483952 8.267206 8.183392 7.331389 6.475882 42 H 4.062896 5.017724 5.101561 4.178795 2.924113 43 H 4.456457 5.691765 6.158403 5.491521 4.178080 21 22 23 24 25 21 C 0.000000 22 C 1.382703 0.000000 23 C 3.791346 2.424249 0.000000 24 C 3.528061 2.223068 1.402467 0.000000 25 C 4.805942 3.604294 2.553069 1.470831 0.000000 26 C 6.022524 4.728281 3.018965 2.507118 1.400917 27 C 7.220755 5.985400 4.403227 3.775822 2.420493 28 C 7.415426 6.329896 5.215616 4.263774 2.793164 29 C 6.472360 5.547618 4.968521 3.755884 2.420880 30 C 5.106652 4.163757 3.793529 2.477610 1.401587 31 C 8.795268 7.743872 6.619940 5.693435 4.222845 32 H 6.597036 7.809144 9.853648 10.011741 11.355992 33 H 4.651712 5.281006 6.621952 7.225298 8.670480 34 H 3.873048 4.588819 6.227868 6.568608 7.937393 35 H 6.004357 7.055973 9.136128 8.872892 9.904054 36 H 1.085234 2.090418 4.459662 3.869278 4.926680 37 H 4.837946 3.487315 1.081650 2.237471 2.940860 38 H 6.204950 4.843201 2.713795 2.745911 2.166791 39 H 8.155855 6.874493 5.057792 4.652459 3.404356 40 H 6.954316 6.190054 5.914177 4.624279 3.405248 41 H 4.476748 3.774737 4.067159 2.667199 2.148737 42 H 2.696836 3.896405 6.102805 5.911550 7.106007 43 H 2.774861 3.496980 5.225123 5.398722 6.712917 26 27 28 29 30 26 C 0.000000 27 C 1.385474 0.000000 28 C 2.409528 1.400854 0.000000 29 C 2.791274 2.428593 1.401447 0.000000 30 C 2.417259 2.790469 2.408940 1.384671 0.000000 31 C 3.715704 2.449787 1.429682 2.451692 3.716040 32 H 12.490954 13.741376 13.961963 12.962656 11.633744 33 H 9.518512 10.870286 11.431187 10.743228 9.374627 34 H 8.943605 10.223827 10.601186 9.775047 8.430016 35 H 11.152841 12.176073 12.084838 10.947781 9.804299 36 H 6.252474 7.324320 7.313573 6.222690 4.924000 37 H 2.885807 4.218428 5.265862 5.304476 4.315674 38 H 1.084656 2.129404 3.385099 3.875805 3.408043 39 H 2.147587 1.084396 2.157818 3.410465 3.874849 40 H 3.875822 3.410374 2.158246 1.084564 2.147599 41 H 3.396088 3.874569 3.395629 2.146152 1.084169 42 H 8.304287 9.455087 9.569016 8.554725 7.268613 43 H 7.715279 8.966393 9.329794 8.525782 7.201804 31 32 33 34 35 31 C 0.000000 32 H 15.321923 0.000000 33 H 12.849870 4.163482 0.000000 34 H 11.987524 5.208685 3.838117 0.000000 35 H 13.290476 6.130130 7.330650 4.262987 0.000000 36 H 8.630793 6.781797 5.430311 4.510865 5.820724 37 H 6.597409 10.694708 7.233479 6.974537 10.060508 38 H 4.577273 12.489249 9.244476 8.859072 11.435646 39 H 2.671652 14.625589 11.585871 11.037600 13.145069 40 H 2.674172 13.306820 11.374807 10.291843 11.065306 41 H 4.594891 10.887315 8.948789 7.878563 8.940961 42 H 10.892213 4.584085 3.831119 4.533674 6.140248 43 H 10.704233 5.131257 2.762011 4.511828 7.241829 36 37 38 39 40 36 H 0.000000 37 H 5.538267 0.000000 38 H 6.606974 2.214999 0.000000 39 H 8.325229 4.661258 2.451962 0.000000 40 H 6.547177 6.329659 4.960316 4.304907 0.000000 41 H 4.115564 4.799190 4.301722 4.958961 2.479451 42 H 2.672824 7.078237 8.472342 10.385638 8.896026 43 H 3.318775 6.055501 7.670758 9.785090 9.061395 41 42 43 41 H 0.000000 42 H 6.533891 0.000000 43 H 6.694603 1.783009 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170659 0.0584850 0.0553604 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4152745530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000117 -0.000089 -0.000042 Rot= 1.000000 0.000003 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2301 2122. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2510. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2834 2588. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09855943 A.U. after 8 cycles NFock= 8 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 0.000026189 0.000046930 0.000061577 2 9 -0.000008704 -0.000032327 -0.000036441 3 9 -0.000018174 -0.000012520 -0.000034577 4 8 -0.000047889 0.000029656 0.000043101 5 1 0.000040516 0.000011151 -0.000030552 6 7 -0.000106900 0.000044938 -0.000079722 7 7 -0.000121200 -0.000087887 -0.000063749 8 7 0.000053764 -0.000036511 0.000025247 9 7 0.000019349 0.000013537 -0.000014062 10 7 0.000033611 0.000000445 0.000029496 11 6 0.000180445 0.000075698 -0.000077829 12 6 -0.000001448 0.000023917 0.000128276 13 6 -0.000044030 -0.000027601 0.000045071 14 6 -0.000038022 0.000003421 0.000029205 15 6 0.000031919 -0.000026616 0.000027637 16 6 0.000024035 0.000030460 0.000005343 17 6 -0.000011944 0.000036763 0.000010453 18 6 0.000002922 -0.000043663 -0.000001381 19 6 -0.000009080 0.000062228 0.000029200 20 6 0.000045534 -0.000010945 -0.000014145 21 6 0.000010067 -0.000053599 -0.000052299 22 6 -0.000036029 -0.000047654 -0.000007759 23 6 -0.000012453 -0.000002655 -0.000082962 24 6 -0.000003767 0.000006802 0.000074253 25 6 0.000001356 0.000031377 -0.000004016 26 6 0.000004773 -0.000018173 -0.000049156 27 6 -0.000006430 0.000031609 0.000048008 28 6 0.000040221 -0.000035534 -0.000010654 29 6 -0.000009764 0.000029441 0.000037943 30 6 0.000024499 -0.000056939 -0.000031634 31 6 -0.000065332 0.000011527 -0.000031062 32 1 -0.000000815 0.000000141 -0.000017776 33 1 0.000001281 0.000010100 0.000018478 34 1 -0.000018402 -0.000005529 0.000019854 35 1 -0.000012522 -0.000008321 0.000002510 36 1 0.000002050 0.000000024 0.000012125 37 1 0.000006811 -0.000012578 -0.000008340 38 1 -0.000006912 0.000006231 0.000002836 39 1 0.000004206 0.000003320 -0.000005479 40 1 0.000005201 -0.000009235 -0.000001938 41 1 -0.000001549 0.000005886 0.000000253 42 1 0.000015600 0.000000881 -0.000007411 43 1 0.000007015 0.000011803 0.000012082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180445 RMS 0.000039709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129162 RMS 0.000024553 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -8.77D-07 DEPred=-1.22D-06 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-03 DXNew= 2.1213D-01 2.6934D-02 Trust test= 7.17D-01 RLast= 8.98D-03 DXMaxT set to 1.26D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00595 0.00932 0.01156 0.01198 Eigenvalues --- 0.01298 0.01460 0.01570 0.01683 0.01724 Eigenvalues --- 0.01793 0.01796 0.01856 0.01982 0.02047 Eigenvalues --- 0.02066 0.02078 0.02080 0.02139 0.02146 Eigenvalues --- 0.02163 0.02181 0.02181 0.02210 0.02212 Eigenvalues --- 0.02215 0.02229 0.02283 0.02300 0.02332 Eigenvalues --- 0.02359 0.02470 0.02512 0.02526 0.03267 Eigenvalues --- 0.04395 0.04580 0.05482 0.06888 0.07504 Eigenvalues --- 0.07846 0.08426 0.09398 0.11744 0.12930 Eigenvalues --- 0.15870 0.15947 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16017 0.16054 Eigenvalues --- 0.16248 0.17459 0.20281 0.22038 0.22143 Eigenvalues --- 0.22960 0.23193 0.23520 0.23567 0.23664 Eigenvalues --- 0.23782 0.24000 0.24686 0.24916 0.24955 Eigenvalues --- 0.24998 0.25051 0.25325 0.25674 0.25871 Eigenvalues --- 0.27647 0.27935 0.29349 0.32498 0.34313 Eigenvalues --- 0.34371 0.34705 0.34948 0.35099 0.35288 Eigenvalues --- 0.35362 0.35376 0.35440 0.35521 0.35638 Eigenvalues --- 0.35796 0.35807 0.35861 0.36242 0.37441 Eigenvalues --- 0.40111 0.41052 0.41687 0.42118 0.42465 Eigenvalues --- 0.43662 0.43796 0.44422 0.45514 0.45801 Eigenvalues --- 0.46690 0.46731 0.46863 0.46964 0.48414 Eigenvalues --- 0.48888 0.49590 0.51501 0.52258 0.53013 Eigenvalues --- 0.53304 0.54027 0.54396 0.55912 0.57262 Eigenvalues --- 0.60102 0.66835 1.26704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.08445451D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18476 -0.03942 -0.05786 -0.02315 -0.05305 RFO-DIIS coefs: -0.01128 Iteration 1 RMS(Cart)= 0.00197337 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34525 -0.00005 0.00025 -0.00029 -0.00004 3.34521 R2 3.18506 -0.00006 0.00018 -0.00030 -0.00012 3.18494 R3 2.54182 0.00004 -0.00017 0.00017 -0.00000 2.54182 R4 2.58836 -0.00004 0.00001 -0.00004 -0.00003 2.58833 R5 1.82639 -0.00004 0.00005 -0.00017 -0.00012 1.82626 R6 2.65896 -0.00004 0.00036 -0.00016 0.00020 2.65916 R7 2.56713 0.00000 0.00002 0.00003 0.00005 2.56717 R8 2.49335 0.00013 -0.00012 0.00017 0.00005 2.49341 R9 2.55183 0.00006 0.00004 0.00000 0.00004 2.55187 R10 2.49409 0.00001 -0.00003 0.00002 -0.00001 2.49408 R11 2.54418 -0.00008 0.00010 -0.00014 -0.00004 2.54414 R12 2.72116 0.00005 -0.00012 0.00018 0.00006 2.72121 R13 2.53326 0.00001 -0.00007 0.00005 -0.00001 2.53325 R14 2.52937 0.00003 -0.00002 0.00007 0.00005 2.52943 R15 2.19579 0.00002 -0.00001 0.00003 0.00002 2.19581 R16 2.04406 0.00002 -0.00000 0.00000 -0.00000 2.04405 R17 2.04150 0.00000 0.00001 -0.00003 -0.00002 2.04148 R18 2.92435 -0.00000 -0.00008 0.00004 -0.00004 2.92431 R19 2.05595 0.00000 0.00000 -0.00002 -0.00001 2.05593 R20 2.06518 0.00001 0.00000 -0.00003 -0.00003 2.06515 R21 2.95606 -0.00003 -0.00029 0.00006 -0.00023 2.95583 R22 2.79021 -0.00006 0.00019 -0.00026 -0.00007 2.79014 R23 2.64211 -0.00002 -0.00000 -0.00003 -0.00004 2.64208 R24 2.63694 0.00001 0.00009 -0.00001 0.00008 2.63702 R25 2.62044 -0.00000 0.00003 -0.00003 0.00000 2.62045 R26 2.04771 0.00000 0.00003 -0.00003 0.00001 2.04772 R27 2.63935 -0.00002 0.00010 -0.00005 0.00005 2.63940 R28 2.61068 0.00004 -0.00015 0.00020 0.00005 2.61072 R29 2.05935 0.00000 -0.00001 0.00000 -0.00000 2.05934 R30 2.58431 0.00003 -0.00015 0.00011 -0.00004 2.58427 R31 2.61293 -0.00000 -0.00006 0.00001 -0.00005 2.61288 R32 2.05080 0.00000 -0.00001 0.00002 0.00001 2.05081 R33 2.65028 0.00002 -0.00008 0.00010 0.00002 2.65030 R34 2.04402 0.00000 -0.00001 0.00000 -0.00000 2.04402 R35 2.77947 -0.00002 0.00004 -0.00003 0.00001 2.77948 R36 2.64735 -0.00001 -0.00000 0.00001 0.00001 2.64736 R37 2.64862 -0.00004 0.00007 -0.00008 -0.00001 2.64861 R38 2.61817 0.00004 -0.00005 0.00009 0.00004 2.61821 R39 2.04970 -0.00001 0.00001 -0.00006 -0.00004 2.04966 R40 2.64723 -0.00002 0.00004 -0.00005 -0.00001 2.64722 R41 2.04921 -0.00001 0.00001 -0.00004 -0.00003 2.04919 R42 2.64835 -0.00001 0.00001 0.00000 0.00002 2.64837 R43 2.70171 0.00001 -0.00004 0.00001 -0.00003 2.70167 R44 2.61665 0.00003 -0.00006 0.00007 0.00001 2.61666 R45 2.04953 -0.00001 0.00002 -0.00005 -0.00003 2.04950 R46 2.04878 0.00000 -0.00001 -0.00000 -0.00001 2.04877 A1 1.55446 0.00001 -0.00010 0.00009 -0.00001 1.55445 A2 1.90492 -0.00000 -0.00017 0.00018 0.00002 1.90494 A3 1.78712 0.00005 0.00006 -0.00004 0.00002 1.78713 A4 1.78524 0.00009 0.00003 0.00006 0.00009 1.78533 A5 1.91608 -0.00004 -0.00006 -0.00001 -0.00006 1.91602 A6 2.11179 0.00005 -0.00011 0.00016 0.00004 2.11184 A7 2.25453 -0.00001 0.00017 -0.00016 0.00001 2.25453 A8 1.95751 -0.00001 -0.00001 0.00002 0.00002 1.95752 A9 2.01097 -0.00009 -0.00004 -0.00004 -0.00008 2.01089 A10 2.15120 0.00004 0.00002 -0.00000 0.00002 2.15123 A11 2.12098 0.00005 0.00001 0.00005 0.00007 2.12104 A12 1.92535 -0.00001 -0.00000 0.00003 0.00003 1.92538 A13 2.21647 0.00002 -0.00001 0.00010 0.00009 2.21657 A14 2.14136 -0.00002 0.00001 -0.00014 -0.00013 2.14124 A15 1.95574 0.00000 -0.00005 0.00006 0.00001 1.95575 A16 1.87849 -0.00002 0.00008 -0.00016 -0.00008 1.87841 A17 1.90948 0.00001 0.00005 0.00006 0.00011 1.90959 A18 1.92157 0.00001 -0.00002 0.00013 0.00011 1.92168 A19 1.88412 -0.00000 -0.00010 0.00007 -0.00002 1.88409 A20 1.91443 -0.00001 0.00004 -0.00016 -0.00012 1.91431 A21 1.83736 0.00002 -0.00007 0.00009 0.00002 1.83738 A22 1.95376 -0.00002 0.00002 0.00016 0.00018 1.95394 A23 1.95747 -0.00003 -0.00028 -0.00015 -0.00044 1.95703 A24 1.93258 -0.00002 0.00022 -0.00005 0.00018 1.93275 A25 1.94125 0.00000 0.00020 -0.00011 0.00008 1.94134 A26 1.84372 0.00003 -0.00007 0.00005 -0.00002 1.84369 A27 2.09291 -0.00005 0.00027 -0.00007 0.00020 2.09311 A28 2.12550 0.00006 -0.00025 0.00019 -0.00006 2.12544 A29 2.06329 -0.00001 -0.00003 -0.00010 -0.00013 2.06317 A30 2.07534 0.00003 0.00004 0.00007 0.00011 2.07544 A31 2.13716 -0.00002 0.00009 -0.00003 0.00006 2.13722 A32 2.06894 -0.00001 -0.00015 -0.00000 -0.00015 2.06879 A33 2.06510 -0.00001 0.00001 -0.00006 -0.00005 2.06505 A34 2.09010 0.00002 -0.00001 0.00013 0.00012 2.09022 A35 2.12658 -0.00001 -0.00001 -0.00008 -0.00008 2.12650 A36 2.07093 0.00001 -0.00014 0.00018 0.00004 2.07096 A37 2.06511 -0.00002 0.00008 -0.00018 -0.00010 2.06501 A38 2.14551 0.00000 0.00006 -0.00001 0.00006 2.14556 A39 2.08826 -0.00003 0.00026 -0.00033 -0.00008 2.08818 A40 2.05166 0.00001 -0.00002 -0.00008 -0.00010 2.05156 A41 2.09334 -0.00001 0.00013 -0.00012 0.00001 2.09335 A42 2.13746 0.00001 -0.00011 0.00021 0.00010 2.13756 A43 2.22902 -0.00002 -0.00008 -0.00005 -0.00013 2.22890 A44 2.04261 0.00002 0.00001 0.00004 0.00005 2.04266 A45 2.01152 0.00000 0.00007 0.00000 0.00008 2.01159 A46 1.96730 0.00001 0.00002 -0.00001 0.00001 1.96731 A47 2.19022 -0.00002 -0.00003 -0.00006 -0.00009 2.19013 A48 2.12436 0.00001 0.00001 0.00006 0.00008 2.12444 A49 1.94839 0.00001 0.00002 0.00006 0.00008 1.94847 A50 2.10010 -0.00002 0.00007 -0.00016 -0.00009 2.10001 A51 2.23465 0.00001 -0.00009 0.00010 0.00001 2.23467 A52 1.99707 -0.00003 0.00007 -0.00016 -0.00009 1.99698 A53 2.09800 0.00000 -0.00006 0.00008 0.00003 2.09803 A54 2.18806 0.00003 -0.00001 0.00007 0.00006 2.18812 A55 2.12242 0.00000 0.00004 -0.00003 0.00001 2.12244 A56 2.08024 -0.00001 -0.00000 -0.00001 -0.00001 2.08023 A57 2.08052 0.00000 -0.00004 0.00004 -0.00000 2.08052 A58 2.10506 -0.00000 0.00002 -0.00002 -0.00000 2.10506 A59 2.10829 0.00000 -0.00001 0.00006 0.00005 2.10834 A60 2.06982 -0.00000 -0.00001 -0.00003 -0.00005 2.06977 A61 2.08936 -0.00000 0.00002 -0.00005 -0.00002 2.08934 A62 2.09989 -0.00000 0.00001 -0.00002 -0.00001 2.09988 A63 2.09394 0.00000 -0.00003 0.00007 0.00004 2.09397 A64 2.09687 0.00000 -0.00005 0.00008 0.00003 2.09690 A65 2.09218 0.00000 0.00001 -0.00003 -0.00002 2.09215 A66 2.09414 -0.00001 0.00004 -0.00005 -0.00001 2.09413 A67 2.08878 -0.00001 0.00003 -0.00007 -0.00003 2.08874 A68 2.09353 0.00000 -0.00004 0.00008 0.00004 2.09357 A69 2.10087 0.00000 0.00001 -0.00001 -0.00001 2.10087 A70 2.10579 0.00001 0.00000 0.00002 0.00002 2.10581 A71 2.07838 0.00000 -0.00006 0.00007 0.00002 2.07839 A72 2.09902 -0.00001 0.00005 -0.00009 -0.00004 2.09898 A73 3.14155 -0.00002 -0.00004 -0.00015 -0.00019 3.14136 A74 3.14035 0.00007 -0.00020 0.00216 0.00196 3.14231 D1 -0.00630 0.00002 -0.00011 0.00085 0.00074 -0.00556 D2 3.08098 0.00002 -0.00004 0.00075 0.00071 3.08169 D3 0.00066 -0.00002 0.00011 -0.00086 -0.00076 -0.00010 D4 3.13343 -0.00000 -0.00001 -0.00007 -0.00008 3.13335 D5 -2.87150 0.00003 0.00173 0.00042 0.00215 -2.86935 D6 -0.77068 0.00001 0.00197 0.00051 0.00248 -0.76820 D7 1.29825 0.00002 0.00170 0.00058 0.00228 1.30053 D8 0.00344 -0.00007 0.00022 -0.00137 -0.00115 0.00228 D9 3.13664 0.00000 -0.00003 0.00012 0.00009 3.13673 D10 -0.00577 0.00004 -0.00012 0.00075 0.00064 -0.00514 D11 3.13681 0.00003 -0.00011 0.00058 0.00047 3.13728 D12 -0.00393 -0.00004 0.00013 -0.00081 -0.00068 -0.00461 D13 -3.10667 -0.00003 0.00020 -0.00060 -0.00040 -3.10707 D14 0.00027 0.00007 -0.00022 0.00137 0.00115 0.00143 D15 -3.13309 -0.00000 0.00002 -0.00009 -0.00007 -3.13316 D16 0.00646 -0.00000 -0.00001 0.00002 0.00001 0.00647 D17 -3.13608 0.00001 -0.00001 0.00019 0.00017 -3.13590 D18 3.10508 -0.00001 -0.00010 -0.00020 -0.00029 3.10479 D19 -0.03745 0.00000 -0.00010 -0.00004 -0.00014 -0.03759 D20 1.78248 -0.00001 0.00001 -0.00018 -0.00017 1.78230 D21 -0.33257 -0.00001 0.00001 -0.00027 -0.00026 -0.33283 D22 -2.41173 -0.00000 -0.00011 -0.00002 -0.00013 -2.41185 D23 -1.31194 0.00000 0.00010 0.00006 0.00017 -1.31177 D24 2.85620 -0.00000 0.00011 -0.00002 0.00008 2.85628 D25 0.77704 0.00001 -0.00002 0.00023 0.00022 0.77725 D26 0.01040 -0.00002 0.00008 -0.00058 -0.00050 0.00989 D27 -3.07922 -0.00001 0.00001 -0.00048 -0.00047 -3.07968 D28 -0.01007 0.00000 0.00001 -0.00009 -0.00008 -0.01016 D29 -3.14106 0.00000 -0.00005 0.00012 0.00007 -3.14099 D30 1.14602 0.00001 0.00016 0.00012 0.00027 1.14629 D31 -0.96870 0.00002 0.00005 -0.00011 -0.00006 -0.96876 D32 -3.01317 -0.00001 -0.00012 -0.00008 -0.00019 -3.01336 D33 -3.04715 -0.00000 0.00021 0.00003 0.00025 -3.04690 D34 1.12132 0.00001 0.00011 -0.00019 -0.00008 1.12124 D35 -0.92314 -0.00002 -0.00006 -0.00016 -0.00022 -0.92336 D36 -0.95775 -0.00000 0.00020 -0.00004 0.00015 -0.95760 D37 -3.07246 0.00001 0.00009 -0.00027 -0.00018 -3.07264 D38 1.16625 -0.00002 -0.00008 -0.00024 -0.00032 1.16594 D39 -0.04695 0.00001 -0.00096 0.00136 0.00040 -0.04654 D40 -3.12895 0.00001 -0.00080 0.00098 0.00018 -3.12877 D41 1.99745 0.00002 -0.00089 0.00155 0.00066 1.99811 D42 -1.08455 0.00002 -0.00073 0.00117 0.00044 -1.08412 D43 -2.18219 0.00003 -0.00057 0.00142 0.00085 -2.18134 D44 1.01899 0.00003 -0.00042 0.00104 0.00062 1.01962 D45 0.10021 0.00000 -0.00026 -0.00061 -0.00087 0.09934 D46 -3.03180 0.00000 -0.00019 -0.00054 -0.00072 -3.03253 D47 -1.95225 -0.00001 -0.00012 -0.00055 -0.00067 -1.95292 D48 1.19893 -0.00001 -0.00004 -0.00048 -0.00052 1.19840 D49 2.23307 -0.00001 -0.00045 -0.00046 -0.00092 2.23215 D50 -0.89894 -0.00001 -0.00038 -0.00039 -0.00077 -0.89971 D51 -3.10694 -0.00001 0.00007 -0.00043 -0.00036 -3.10730 D52 -0.02971 0.00000 -0.00045 0.00033 -0.00012 -0.02983 D53 -0.02283 -0.00001 -0.00009 -0.00006 -0.00015 -0.02298 D54 3.05440 0.00001 -0.00061 0.00070 0.00009 3.05450 D55 0.05699 0.00001 -0.00008 0.00050 0.00043 0.05741 D56 -3.12573 0.00002 -0.00013 0.00088 0.00075 -3.12498 D57 -3.02599 0.00001 0.00006 0.00013 0.00020 -3.02580 D58 0.07448 0.00002 0.00001 0.00051 0.00052 0.07500 D59 3.13977 -0.00001 0.00007 -0.00012 -0.00005 3.13972 D60 -0.05892 -0.00001 0.00011 -0.00038 -0.00027 -0.05919 D61 0.06000 -0.00002 0.00056 -0.00085 -0.00029 0.05971 D62 -3.13869 -0.00002 0.00060 -0.00111 -0.00051 -3.13920 D63 -3.10852 0.00001 -0.00001 0.00013 0.00012 -3.10840 D64 0.09272 0.00001 0.00006 0.00016 0.00022 0.09294 D65 0.09097 0.00001 -0.00005 0.00039 0.00034 0.09131 D66 -2.99098 0.00001 0.00002 0.00043 0.00045 -2.99053 D67 -0.03947 0.00000 -0.00003 0.00005 0.00001 -0.03945 D68 3.03957 0.00000 -0.00011 0.00000 -0.00010 3.03947 D69 3.05665 -0.00001 -0.00001 -0.00012 -0.00013 3.05652 D70 -0.04287 -0.00002 0.00006 -0.00051 -0.00046 -0.04333 D71 0.08240 0.00000 -0.00014 0.00005 -0.00009 0.08231 D72 -3.11809 -0.00000 -0.00007 -0.00007 -0.00013 -3.11822 D73 -3.06863 0.00000 -0.00021 -0.00002 -0.00024 -3.06886 D74 0.01407 -0.00001 -0.00014 -0.00014 -0.00028 0.01380 D75 0.00517 0.00002 -0.00009 0.00075 0.00066 0.00583 D76 3.13553 0.00001 -0.00003 0.00053 0.00049 3.13602 D77 -3.12675 -0.00000 0.00004 -0.00012 -0.00008 -3.12684 D78 0.00360 -0.00001 0.00010 -0.00034 -0.00025 0.00335 D79 -3.06443 -0.00002 -0.00075 -0.00106 -0.00182 -3.06624 D80 0.07700 -0.00002 -0.00070 -0.00110 -0.00180 0.07520 D81 0.08900 -0.00001 -0.00081 -0.00082 -0.00164 0.08736 D82 -3.05275 -0.00001 -0.00076 -0.00086 -0.00162 -3.05438 D83 -3.13864 -0.00000 0.00004 -0.00008 -0.00004 -3.13868 D84 0.00952 -0.00000 0.00000 -0.00017 -0.00017 0.00935 D85 0.00312 -0.00000 -0.00001 -0.00005 -0.00006 0.00306 D86 -3.13191 -0.00000 -0.00005 -0.00014 -0.00018 -3.13210 D87 3.13898 0.00000 -0.00004 0.00006 0.00003 3.13901 D88 -0.00138 0.00000 -0.00005 0.00009 0.00003 -0.00135 D89 -0.00277 0.00000 0.00001 0.00003 0.00004 -0.00273 D90 3.14005 0.00000 -0.00000 0.00005 0.00005 3.14010 D91 -0.00119 0.00000 0.00000 0.00005 0.00006 -0.00113 D92 -3.14059 -0.00000 -0.00001 -0.00002 -0.00003 -3.14062 D93 3.13399 0.00000 0.00004 0.00014 0.00018 3.13417 D94 -0.00542 0.00000 0.00003 0.00006 0.00009 -0.00532 D95 -0.00113 -0.00000 -0.00001 -0.00003 -0.00004 -0.00116 D96 3.14133 -0.00000 -0.00002 -0.00008 -0.00010 3.14123 D97 3.13828 0.00000 0.00001 0.00004 0.00005 3.13833 D98 -0.00244 -0.00000 -0.00001 -0.00001 -0.00002 -0.00246 D99 0.00147 0.00000 0.00001 0.00001 0.00002 0.00149 D100 -3.14100 0.00000 0.00001 0.00002 0.00002 -3.14097 D101 -3.14099 0.00000 0.00002 0.00006 0.00009 -3.14090 D102 -0.00027 0.00000 0.00002 0.00007 0.00009 -0.00018 D103 0.00050 -0.00000 -0.00001 -0.00001 -0.00002 0.00048 D104 3.14085 -0.00000 0.00000 -0.00004 -0.00003 3.14082 D105 -3.14022 -0.00000 -0.00001 -0.00001 -0.00003 -3.14024 D106 0.00013 -0.00000 0.00000 -0.00004 -0.00003 0.00010 Item Value Threshold Converged? Maximum Force 0.000129 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.010548 0.000006 NO RMS Displacement 0.001973 0.000004 NO Predicted change in Energy=-5.348957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189853 5.353635 7.721235 2 9 0 -0.344077 7.423659 1.473157 3 9 0 2.966878 10.153523 4.813752 4 8 0 2.731910 5.925310 5.047006 5 1 0 1.785473 5.738695 4.988774 6 7 0 5.148580 6.087514 1.620974 7 7 0 4.907693 8.148019 2.521735 8 7 0 4.747543 7.194895 3.464850 9 7 0 1.885465 7.723867 8.747384 10 7 0 -0.105998 9.153820 15.941439 11 6 0 5.146380 7.433618 1.437965 12 6 0 4.889533 5.976503 2.909976 13 6 0 4.421375 7.543288 4.823470 14 6 0 2.923252 7.316442 5.137894 15 6 0 2.020695 8.098085 4.127438 16 6 0 1.200035 7.397217 3.238583 17 6 0 0.439504 8.110067 2.324078 18 6 0 0.418107 9.506573 2.313180 19 6 0 1.261152 10.188813 3.169020 20 6 0 2.057416 9.489897 4.033680 21 6 0 2.571859 7.840162 6.472896 22 6 0 2.207469 7.119255 7.595082 23 6 0 1.753320 5.501449 9.342394 24 6 0 1.637988 6.845369 9.726475 25 6 0 1.266453 7.318385 11.068706 26 6 0 1.088124 6.429856 12.137022 27 6 0 0.734701 6.897736 13.392322 28 6 0 0.555253 8.272057 13.595845 29 6 0 0.733819 9.169874 12.534658 30 6 0 1.086657 8.691610 11.284022 31 6 0 0.190119 8.758583 14.889641 32 1 0 5.331868 7.902441 0.480989 33 1 0 4.796908 5.062352 3.478134 34 1 0 1.178613 6.314607 3.197362 35 1 0 -0.304475 10.007472 1.669327 36 1 0 2.589580 8.917743 6.600392 37 1 0 1.591200 4.619257 9.946894 38 1 0 1.229196 5.363005 12.001526 39 1 0 0.598791 6.205749 14.216075 40 1 0 0.594654 10.233314 12.695832 41 1 0 1.226538 9.377592 10.456210 42 1 0 4.678940 8.590677 4.965865 43 1 0 5.006661 6.924015 5.507734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.052962 0.000000 3 F 5.665346 5.438213 0.000000 4 O 2.787856 4.947640 4.241155 0.000000 5 H 2.788931 4.442257 4.573517 0.966416 0.000000 6 N 6.819518 5.654769 5.611247 4.195748 4.772237 7 N 6.498464 5.404193 3.611393 4.006427 4.651816 8 N 5.296115 5.472089 3.707261 2.859692 3.635482 9 N 2.600699 7.614156 4.748278 4.200486 4.251830 10 N 9.342596 14.573309 11.587380 11.711775 11.627623 11 C 7.248921 5.490579 4.852222 4.596720 5.174621 12 C 5.551977 5.616884 4.976792 3.037244 3.743413 13 C 4.262782 5.826529 2.988141 2.349918 3.198728 14 C 3.326279 4.910930 2.855871 1.407167 1.950914 15 C 4.525041 3.618315 2.364554 2.464220 2.522688 16 C 5.024951 2.345573 3.633195 2.789900 2.481250 17 C 6.308006 1.345073 4.094119 4.176436 3.812564 18 C 7.045071 2.371728 3.628724 5.064872 4.819274 19 C 6.705527 3.619225 2.369787 4.885429 4.836318 20 C 5.542946 4.073425 1.369683 3.766702 3.880422 21 C 2.808397 5.802892 2.874097 2.392789 2.690202 22 C 1.770208 6.639353 4.185604 2.862382 2.979407 23 C 1.685399 8.367728 6.604780 4.425795 4.360198 24 C 2.559456 8.507659 6.069982 4.892914 4.867473 25 C 3.989796 9.730337 7.074878 6.352094 6.303204 26 C 4.676669 10.805409 8.427674 7.295542 7.215362 27 C 6.054993 11.979434 9.443231 8.635899 8.547930 28 C 6.760188 12.185571 9.299516 9.128401 9.056105 29 C 6.312904 11.250242 8.097315 8.401459 8.355797 30 C 5.005254 9.995388 6.894694 7.018521 6.988433 31 C 8.184048 13.493311 10.544182 10.552990 10.473397 32 H 8.293963 5.781866 5.425254 5.614030 6.130158 33 H 4.988535 6.002119 5.572514 2.733180 3.436308 34 H 4.734078 2.553716 4.532978 2.446520 1.977147 35 H 8.031529 2.591552 4.539877 6.106749 5.797333 36 H 3.757517 6.093207 2.204901 3.374599 3.653799 37 H 2.418937 9.133137 7.672661 5.197682 5.086633 38 H 4.386781 10.842880 8.810942 7.137205 7.044805 39 H 6.740959 12.835664 10.468831 9.418103 9.315011 40 H 7.148604 11.607059 8.231707 9.035005 9.001022 41 H 4.959868 9.326303 5.955517 6.591198 6.591422 42 H 4.926059 6.228293 2.323098 3.301771 4.062817 43 H 3.911532 6.719959 3.882274 2.526692 3.471362 6 7 8 9 10 6 N 0.000000 7 N 2.261653 0.000000 8 N 2.187922 1.350392 0.000000 9 N 8.006954 6.933433 6.031291 0.000000 10 N 15.559195 14.360961 13.529949 7.600336 0.000000 11 C 1.358489 1.319809 2.079500 8.009084 15.520867 12 C 1.319453 2.206024 1.346301 6.793603 14.313270 13 C 3.592226 2.429031 1.440004 4.675527 12.111984 14 C 4.339479 3.387303 2.478284 3.777753 11.369648 15 C 4.484242 3.303867 2.947961 4.637050 12.050229 16 C 4.463518 3.850234 3.560469 5.560882 12.890071 17 C 5.173053 4.472720 4.549516 6.595363 13.668194 18 C 5.877626 4.695269 5.041251 6.835946 13.642894 19 C 5.859113 4.228603 4.604995 6.130569 12.887009 20 C 5.191595 3.494381 3.581533 5.036609 12.107354 21 C 5.766491 4.600280 3.768065 2.378647 9.927231 22 C 6.738293 5.838529 4.849383 1.340539 8.896812 23 C 8.455271 7.967171 6.810188 2.304483 7.768157 24 C 8.865538 8.018489 6.999961 1.338515 6.855378 25 C 10.288129 9.327253 8.363724 2.436417 5.384790 26 C 11.277933 10.487848 9.443686 3.714817 4.829026 27 C 12.597755 11.710967 10.711952 4.856150 3.506378 28 C 13.010320 11.899372 11.016925 5.057425 2.591635 29 C 12.169617 10.896057 10.112960 4.214341 3.508804 30 C 10.800696 9.574627 8.762516 2.830044 4.829865 31 C 14.414523 13.251166 12.399237 6.455397 1.161971 32 H 2.151074 2.098779 3.121775 8.957838 16.436601 33 H 2.150274 3.232385 2.133156 6.582185 14.004019 34 H 4.277524 4.209977 3.685609 5.769610 13.119560 35 H 6.715967 5.599184 6.054533 7.753037 14.298996 36 H 6.273220 4.754111 4.178113 2.555522 9.725072 37 H 9.172333 8.864778 7.655933 3.341260 7.705667 38 H 11.119459 10.542964 9.413259 4.073548 5.628137 39 H 13.392204 12.613352 11.566304 5.819518 3.487797 40 H 12.671953 11.245578 10.568326 4.853221 3.491445 41 H 10.211191 8.832817 8.126547 2.467605 5.649200 42 H 4.204127 2.494403 2.050843 4.780665 11.986492 43 H 3.978289 3.228649 2.076992 4.569131 11.831040 11 12 13 14 15 11 C 0.000000 12 C 2.087096 0.000000 13 C 3.464001 2.517031 0.000000 14 C 4.318044 3.259650 1.547480 0.000000 15 C 4.176684 3.770087 2.560376 1.564160 0.000000 16 C 4.337878 3.967216 3.593081 2.565810 1.398127 17 C 4.837092 4.969721 4.735346 3.836197 2.398419 18 C 5.236383 5.728107 5.116855 4.364795 2.800653 19 C 5.067805 5.565592 4.441061 3.858699 2.422110 20 C 4.528545 4.650541 3.162492 2.587057 1.395449 21 C 5.669565 4.641038 2.495887 1.476479 2.423114 22 C 6.829796 5.518112 3.572536 2.566904 3.607984 23 C 8.816243 7.171995 5.631013 4.726602 5.831791 24 C 9.019659 7.602114 5.681003 4.788412 5.750216 25 C 10.383559 9.027305 7.000506 6.157883 7.025526 26 C 11.486810 9.989726 8.114083 7.289823 8.234447 27 C 12.753695 11.313305 9.350590 8.549891 9.430413 28 C 13.022883 11.757693 9.614186 8.835018 9.582720 29 C 12.067389 10.959110 8.700936 7.933533 8.572406 30 C 10.724212 9.589489 7.360551 6.560415 7.241643 31 C 14.396793 13.165744 10.986731 10.229680 10.936740 32 H 1.081667 3.131273 4.451418 5.275565 4.929374 33 H 3.147590 1.080303 2.847103 3.368429 4.164688 34 H 4.482280 3.737356 3.830064 2.795193 2.180582 35 H 6.032418 6.690713 6.193099 5.448928 3.885162 36 H 5.948992 5.249747 2.898629 2.194174 2.666641 37 H 9.641670 7.889191 6.542883 5.672358 6.793584 38 H 11.455156 9.819915 8.152799 7.334520 8.373076 39 H 13.618675 12.095077 10.228499 9.436637 10.362593 40 H 12.461785 11.503452 9.157190 8.429290 8.944841 41 H 10.023619 9.051551 6.730484 5.950770 6.505473 42 H 3.742106 3.332406 1.087952 2.176169 2.830525 43 H 4.103930 2.767642 1.092829 2.152062 3.492800 16 17 18 19 20 16 C 0.000000 17 C 1.386680 0.000000 18 C 2.432522 1.396712 0.000000 19 C 2.793131 2.389607 1.381535 0.000000 20 C 2.397204 2.728426 2.376496 1.367537 0.000000 21 C 3.541028 4.672524 4.971801 4.260248 2.989322 22 C 4.480096 5.647202 6.066266 5.468796 4.280892 23 C 6.415339 7.601827 8.199614 7.766864 6.647002 24 C 6.526031 7.604690 7.970387 7.370268 6.291054 25 C 7.830802 8.819248 9.064607 8.405024 7.404909 26 C 8.951566 9.976858 10.316152 9.725470 8.715935 27 C 10.176661 11.138353 11.386555 10.752871 9.800665 28 C 10.414123 11.273525 11.350831 10.625014 9.755748 29 C 9.475056 10.269653 10.231894 9.435650 8.609352 30 C 8.149686 9.002088 9.032559 8.253807 7.358470 31 C 11.773716 12.584758 12.600747 11.856037 11.039633 32 H 4.993157 5.232142 5.484087 5.387368 5.085633 33 H 4.294936 5.441267 6.346819 6.235201 5.236086 34 H 1.083607 2.128987 3.398352 3.875190 3.399145 35 H 3.396990 2.140642 1.089757 2.175581 3.381801 36 H 3.942663 4.854073 4.841715 3.892898 2.683014 37 H 7.271280 8.462830 9.139781 8.778865 7.675062 38 H 8.996001 10.090737 10.568400 10.064920 9.011312 39 H 11.058319 12.044558 12.353420 11.761843 10.797887 40 H 9.891890 10.587990 10.409552 9.550201 8.816190 41 H 7.484432 8.267866 8.184078 7.332286 6.477025 42 H 4.063327 5.018251 5.101990 4.178991 2.924030 43 H 4.456833 5.692215 6.158702 5.491569 4.177874 21 22 23 24 25 21 C 0.000000 22 C 1.382674 0.000000 23 C 3.791254 2.424180 0.000000 24 C 3.528103 2.223097 1.402477 0.000000 25 C 4.806018 3.604335 2.553126 1.470839 0.000000 26 C 6.022687 4.728364 3.019002 2.507137 1.400923 27 C 7.220926 5.985492 4.403307 3.775858 2.420515 28 C 7.415500 6.329924 5.215695 4.263775 2.793157 29 C 6.472363 5.547621 4.968629 3.755894 2.420894 30 C 5.106635 4.163748 3.793611 2.477604 1.401582 31 C 8.795327 7.743881 6.620005 5.693417 4.222820 32 H 6.597308 7.809325 9.853693 10.012051 11.356428 33 H 4.651416 5.280653 6.621615 7.224935 8.670097 34 H 3.872671 4.587585 6.225185 6.566738 7.935575 35 H 6.003732 7.054518 9.133166 8.870721 9.901885 36 H 1.085241 2.090449 4.459706 3.869452 4.926910 37 H 4.837829 3.487234 1.081649 2.237487 2.940955 38 H 6.205224 4.843365 2.713827 2.745973 2.166807 39 H 8.156048 6.874583 5.057839 4.652478 3.404359 40 H 6.954240 6.190008 5.914271 4.624262 3.405240 41 H 4.476647 3.774701 4.067256 2.667201 2.148739 42 H 2.697074 3.896926 6.103819 5.912437 7.106931 43 H 2.774729 3.497229 5.226140 5.399251 6.713352 26 27 28 29 30 26 C 0.000000 27 C 1.385495 0.000000 28 C 2.409527 1.400850 0.000000 29 C 2.791299 2.428621 1.401456 0.000000 30 C 2.417259 2.790481 2.408930 1.384675 0.000000 31 C 3.715682 2.449752 1.429664 2.451675 3.716013 32 H 12.491636 13.742121 13.962525 12.963000 11.634007 33 H 9.518481 10.870201 11.430744 10.742488 9.373865 34 H 8.940861 10.221267 10.599464 9.774226 8.429274 35 H 11.149498 12.172877 12.082741 10.946920 9.803525 36 H 6.252857 7.324706 7.313806 6.222776 4.924053 37 H 2.885830 4.218534 5.266021 5.304691 4.315846 38 H 1.084634 2.129374 3.385060 3.875807 3.408040 39 H 2.147587 1.084383 2.157825 3.410488 3.874848 40 H 3.875832 3.410395 2.158265 1.084550 2.147587 41 H 3.396092 3.874576 3.395606 2.146128 1.084164 42 H 8.305938 9.456651 9.569894 8.554887 7.268686 43 H 7.716643 8.967555 9.330047 8.525182 7.201133 31 32 33 34 35 31 C 0.000000 32 H 15.322526 0.000000 33 H 12.849401 4.163552 0.000000 34 H 11.985805 5.210511 3.839144 0.000000 35 H 13.288380 6.132834 7.331446 4.262827 0.000000 36 H 8.631013 6.782188 5.429993 4.510849 5.820521 37 H 6.597560 10.694636 7.233101 6.971414 10.057065 38 H 4.577208 12.490133 9.244846 8.855586 11.431428 39 H 2.671641 14.626461 11.585979 11.034495 13.141151 40 H 2.674187 13.307011 11.373818 10.291657 11.065408 41 H 4.594850 10.887370 8.947758 7.878772 8.941480 42 H 10.893073 4.584113 3.830971 4.534356 6.140757 43 H 10.704433 5.131398 2.762075 4.512554 7.242185 36 37 38 39 40 36 H 0.000000 37 H 5.538305 0.000000 38 H 6.607500 2.214887 0.000000 39 H 8.325670 4.661302 2.451908 0.000000 40 H 6.547125 6.329882 4.960304 4.304931 0.000000 41 H 4.115420 4.799389 4.301734 4.958955 2.479404 42 H 2.672841 7.079334 8.474617 10.387583 8.895620 43 H 3.318302 6.056684 7.673026 9.786747 9.060133 41 42 43 41 H 0.000000 42 H 6.533162 0.000000 43 H 6.693040 1.782915 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170185 0.0584867 0.0553676 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4455320452 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.001884 -0.001326 0.000862 Rot= 1.000000 0.000025 -0.000017 -0.000079 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 3.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2694 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3216 1005. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09855991 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 -0.000029477 0.000039886 0.000038592 2 9 -0.000009382 -0.000018989 -0.000035632 3 9 -0.000018538 -0.000004931 -0.000020890 4 8 0.000025179 0.000084067 -0.000024668 5 1 -0.000014610 0.000002314 -0.000021650 6 7 0.000026411 0.000045867 -0.000035310 7 7 0.000011090 -0.000043890 -0.000014499 8 7 0.000015192 -0.000023061 -0.000008963 9 7 -0.000006032 0.000010425 0.000008248 10 7 -0.000029767 -0.000008013 -0.000013954 11 6 -0.000014945 0.000026063 -0.000068566 12 6 -0.000035993 0.000016407 0.000094873 13 6 -0.000037704 -0.000014521 0.000025097 14 6 -0.000026737 -0.000086818 0.000047958 15 6 0.000022376 0.000013745 0.000009740 16 6 0.000009987 -0.000002666 0.000004265 17 6 -0.000003281 0.000054588 0.000035572 18 6 0.000006982 -0.000065894 -0.000005169 19 6 -0.000022895 0.000059393 -0.000008501 20 6 0.000042056 -0.000032057 0.000022012 21 6 0.000013536 0.000007820 -0.000050720 22 6 0.000005354 -0.000057153 0.000016103 23 6 0.000042420 -0.000012425 -0.000033471 24 6 -0.000036763 0.000022818 0.000034410 25 6 0.000003352 0.000022355 -0.000011121 26 6 0.000006470 0.000003229 -0.000030555 27 6 -0.000007849 0.000032013 0.000014002 28 6 -0.000019562 -0.000026916 -0.000033093 29 6 -0.000011149 0.000002304 0.000030723 30 6 0.000025897 -0.000045476 -0.000023520 31 6 0.000060670 0.000024143 0.000044581 32 1 0.000004068 0.000002144 -0.000014088 33 1 -0.000003589 -0.000005202 0.000008813 34 1 -0.000014244 -0.000011041 0.000008791 35 1 -0.000010338 0.000001094 0.000001203 36 1 0.000003915 0.000002927 0.000013469 37 1 0.000007243 -0.000012709 -0.000001874 38 1 -0.000002354 -0.000005508 -0.000001684 39 1 0.000000714 -0.000000267 0.000002318 40 1 0.000000492 -0.000001383 0.000001713 41 1 0.000000741 0.000005674 -0.000003677 42 1 0.000004644 0.000005142 -0.000003345 43 1 0.000016420 -0.000005501 0.000002467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094873 RMS 0.000027829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084055 RMS 0.000017844 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -4.82D-07 DEPred=-5.35D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 6.92D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00358 0.00896 0.01156 0.01199 Eigenvalues --- 0.01312 0.01467 0.01570 0.01694 0.01726 Eigenvalues --- 0.01796 0.01838 0.01930 0.02031 0.02048 Eigenvalues --- 0.02071 0.02078 0.02127 0.02137 0.02146 Eigenvalues --- 0.02151 0.02181 0.02182 0.02200 0.02212 Eigenvalues --- 0.02215 0.02255 0.02295 0.02311 0.02353 Eigenvalues --- 0.02418 0.02463 0.02519 0.02528 0.03447 Eigenvalues --- 0.04460 0.05473 0.06215 0.07005 0.07541 Eigenvalues --- 0.08055 0.08424 0.09383 0.12083 0.12900 Eigenvalues --- 0.15833 0.15863 0.15992 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16027 0.16055 Eigenvalues --- 0.16307 0.17555 0.20427 0.22033 0.22205 Eigenvalues --- 0.22936 0.23145 0.23546 0.23616 0.23731 Eigenvalues --- 0.23925 0.24066 0.24674 0.24873 0.24951 Eigenvalues --- 0.24999 0.25142 0.25316 0.25782 0.25869 Eigenvalues --- 0.27625 0.28027 0.30295 0.32492 0.34203 Eigenvalues --- 0.34349 0.34617 0.34953 0.35111 0.35309 Eigenvalues --- 0.35362 0.35379 0.35444 0.35521 0.35689 Eigenvalues --- 0.35796 0.35852 0.36122 0.36330 0.38088 Eigenvalues --- 0.39965 0.41092 0.41698 0.42456 0.42799 Eigenvalues --- 0.43645 0.44253 0.44671 0.45505 0.46111 Eigenvalues --- 0.46629 0.46733 0.46802 0.47149 0.48262 Eigenvalues --- 0.48980 0.50016 0.51694 0.52262 0.52995 Eigenvalues --- 0.53901 0.54297 0.54408 0.56116 0.57203 Eigenvalues --- 0.60001 0.66210 1.26790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-6.01121726D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51896 -0.08620 -0.31943 -0.13180 0.00601 RFO-DIIS coefs: 0.01747 -0.00502 Iteration 1 RMS(Cart)= 0.00224226 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34521 -0.00003 0.00010 -0.00019 -0.00009 3.34512 R2 3.18494 -0.00003 -0.00001 -0.00016 -0.00016 3.18478 R3 2.54182 0.00004 -0.00009 0.00012 0.00003 2.54185 R4 2.58833 -0.00003 -0.00014 0.00013 -0.00001 2.58831 R5 1.82626 0.00001 -0.00017 0.00008 -0.00009 1.82618 R6 2.65916 -0.00008 0.00045 -0.00038 0.00007 2.65923 R7 2.56717 -0.00001 0.00008 -0.00005 0.00003 2.56721 R8 2.49341 0.00008 -0.00009 0.00018 0.00009 2.49349 R9 2.55187 0.00004 -0.00003 0.00008 0.00005 2.55192 R10 2.49408 0.00001 -0.00004 0.00003 -0.00001 2.49407 R11 2.54414 -0.00005 0.00004 -0.00012 -0.00007 2.54407 R12 2.72121 0.00003 -0.00001 0.00008 0.00007 2.72128 R13 2.53325 0.00001 -0.00008 0.00009 0.00001 2.53326 R14 2.52943 -0.00000 0.00013 -0.00011 0.00002 2.52945 R15 2.19581 -0.00001 0.00003 -0.00002 0.00001 2.19582 R16 2.04405 0.00001 -0.00005 0.00006 0.00001 2.04407 R17 2.04148 0.00001 -0.00005 0.00005 -0.00000 2.04147 R18 2.92431 -0.00000 -0.00009 0.00006 -0.00003 2.92428 R19 2.05593 0.00001 -0.00003 0.00002 -0.00001 2.05592 R20 2.06515 0.00001 -0.00007 0.00007 -0.00000 2.06514 R21 2.95583 -0.00002 -0.00010 -0.00013 -0.00023 2.95560 R22 2.79014 -0.00000 -0.00003 0.00000 -0.00002 2.79012 R23 2.64208 0.00000 -0.00005 0.00003 -0.00002 2.64206 R24 2.63702 -0.00000 0.00017 -0.00009 0.00009 2.63711 R25 2.62045 -0.00000 0.00001 -0.00001 -0.00000 2.62044 R26 2.04772 0.00001 -0.00000 0.00003 0.00003 2.04775 R27 2.63940 -0.00004 0.00018 -0.00019 -0.00001 2.63940 R28 2.61072 0.00002 -0.00007 0.00015 0.00008 2.61080 R29 2.05934 0.00001 -0.00002 0.00003 0.00001 2.05935 R30 2.58427 0.00004 -0.00015 0.00017 0.00002 2.58429 R31 2.61288 0.00003 -0.00002 0.00000 -0.00001 2.61286 R32 2.05081 0.00000 -0.00000 0.00002 0.00002 2.05083 R33 2.65030 0.00002 -0.00009 0.00015 0.00006 2.65036 R34 2.04402 0.00001 -0.00002 0.00003 0.00001 2.04403 R35 2.77948 -0.00003 0.00008 -0.00011 -0.00003 2.77945 R36 2.64736 -0.00001 0.00004 -0.00005 -0.00001 2.64735 R37 2.64861 -0.00003 0.00005 -0.00009 -0.00003 2.64857 R38 2.61821 0.00002 -0.00000 0.00005 0.00005 2.61826 R39 2.04966 0.00001 -0.00006 0.00004 -0.00003 2.04963 R40 2.64722 -0.00002 0.00003 -0.00006 -0.00003 2.64719 R41 2.04919 0.00000 -0.00003 0.00002 -0.00002 2.04917 R42 2.64837 -0.00001 0.00004 -0.00004 0.00000 2.64837 R43 2.70167 0.00003 -0.00010 0.00010 0.00000 2.70168 R44 2.61666 0.00003 -0.00005 0.00007 0.00003 2.61669 R45 2.04950 -0.00000 -0.00003 0.00001 -0.00002 2.04948 R46 2.04877 0.00001 -0.00003 0.00003 0.00000 2.04877 A1 1.55445 0.00002 -0.00003 0.00005 0.00002 1.55446 A2 1.90494 -0.00001 0.00008 -0.00008 0.00000 1.90494 A3 1.78713 0.00003 -0.00021 0.00027 0.00006 1.78719 A4 1.78533 0.00005 -0.00020 0.00031 0.00011 1.78545 A5 1.91602 -0.00001 0.00007 -0.00012 -0.00005 1.91597 A6 2.11184 0.00003 -0.00013 0.00021 0.00008 2.11191 A7 2.25453 -0.00002 0.00005 -0.00009 -0.00004 2.25450 A8 1.95752 0.00000 0.00005 -0.00002 0.00002 1.95754 A9 2.01089 -0.00006 0.00025 -0.00037 -0.00012 2.01077 A10 2.15123 0.00002 -0.00013 0.00016 0.00003 2.15126 A11 2.12104 0.00003 -0.00012 0.00021 0.00009 2.12113 A12 1.92538 -0.00001 0.00008 -0.00009 -0.00000 1.92538 A13 2.21657 0.00001 0.00005 0.00005 0.00010 2.21666 A14 2.14124 0.00000 -0.00014 0.00004 -0.00009 2.14114 A15 1.95575 -0.00000 -0.00001 -0.00001 -0.00002 1.95573 A16 1.87841 -0.00001 0.00000 -0.00008 -0.00008 1.87833 A17 1.90959 -0.00000 0.00010 -0.00006 0.00004 1.90962 A18 1.92168 0.00000 0.00014 -0.00004 0.00010 1.92178 A19 1.88409 0.00001 -0.00007 0.00012 0.00005 1.88414 A20 1.91431 -0.00000 -0.00016 0.00007 -0.00009 1.91422 A21 1.83738 -0.00000 -0.00006 0.00002 -0.00004 1.83734 A22 1.95394 -0.00003 0.00027 -0.00030 -0.00003 1.95391 A23 1.95703 0.00003 -0.00047 0.00034 -0.00013 1.95690 A24 1.93275 0.00001 0.00021 -0.00001 0.00020 1.93295 A25 1.94134 -0.00001 0.00008 0.00001 0.00009 1.94143 A26 1.84369 -0.00000 -0.00002 -0.00006 -0.00008 1.84362 A27 2.09311 -0.00005 0.00027 -0.00019 0.00007 2.09318 A28 2.12544 0.00005 -0.00015 0.00022 0.00008 2.12551 A29 2.06317 -0.00000 -0.00012 -0.00001 -0.00013 2.06304 A30 2.07544 0.00000 0.00019 -0.00012 0.00008 2.07552 A31 2.13722 -0.00000 0.00002 0.00007 0.00009 2.13731 A32 2.06879 -0.00000 -0.00020 0.00005 -0.00015 2.06864 A33 2.06505 -0.00000 -0.00006 0.00002 -0.00004 2.06502 A34 2.09022 -0.00000 0.00018 -0.00009 0.00009 2.09031 A35 2.12650 0.00000 -0.00014 0.00009 -0.00005 2.12645 A36 2.07096 0.00002 -0.00013 0.00022 0.00010 2.07106 A37 2.06501 -0.00001 -0.00002 -0.00010 -0.00012 2.06489 A38 2.14556 -0.00001 0.00014 -0.00012 0.00001 2.14558 A39 2.08818 -0.00002 0.00024 -0.00042 -0.00018 2.08800 A40 2.05156 0.00001 0.00003 -0.00009 -0.00007 2.05149 A41 2.09335 -0.00001 0.00007 -0.00015 -0.00007 2.09327 A42 2.13756 -0.00000 -0.00011 0.00026 0.00015 2.13771 A43 2.22890 0.00005 0.00002 0.00004 0.00006 2.22896 A44 2.04266 -0.00001 -0.00002 0.00001 -0.00001 2.04264 A45 2.01159 -0.00004 0.00000 -0.00005 -0.00005 2.01154 A46 1.96731 -0.00000 -0.00002 0.00002 -0.00000 1.96731 A47 2.19013 0.00003 0.00000 0.00003 0.00003 2.19017 A48 2.12444 -0.00003 0.00003 -0.00004 -0.00002 2.12442 A49 1.94847 -0.00000 0.00008 -0.00002 0.00006 1.94853 A50 2.10001 -0.00001 -0.00008 -0.00002 -0.00010 2.09991 A51 2.23467 0.00001 -0.00000 0.00004 0.00004 2.23470 A52 1.99698 -0.00001 -0.00007 -0.00002 -0.00010 1.99688 A53 2.09803 -0.00001 0.00003 -0.00002 0.00001 2.09804 A54 2.18812 0.00002 0.00005 0.00005 0.00009 2.18821 A55 2.12244 0.00000 -0.00001 0.00002 0.00001 2.12244 A56 2.08023 -0.00000 0.00001 -0.00002 -0.00001 2.08022 A57 2.08052 0.00000 -0.00000 0.00001 0.00000 2.08052 A58 2.10506 -0.00000 0.00001 -0.00001 -0.00001 2.10505 A59 2.10834 0.00000 0.00006 -0.00001 0.00005 2.10839 A60 2.06977 0.00000 -0.00007 0.00003 -0.00004 2.06973 A61 2.08934 0.00000 -0.00004 0.00003 -0.00001 2.08933 A62 2.09988 -0.00000 -0.00002 0.00001 -0.00001 2.09986 A63 2.09397 -0.00000 0.00007 -0.00004 0.00002 2.09399 A64 2.09690 -0.00001 0.00006 -0.00004 0.00002 2.09692 A65 2.09215 0.00001 -0.00004 0.00003 -0.00001 2.09214 A66 2.09413 -0.00000 -0.00002 0.00001 -0.00001 2.09412 A67 2.08874 0.00000 -0.00005 0.00002 -0.00003 2.08872 A68 2.09357 -0.00000 0.00007 -0.00004 0.00003 2.09360 A69 2.10087 0.00000 -0.00002 0.00002 0.00000 2.10087 A70 2.10581 0.00000 0.00003 -0.00001 0.00002 2.10583 A71 2.07839 0.00000 0.00002 0.00000 0.00002 2.07842 A72 2.09898 -0.00000 -0.00005 0.00001 -0.00004 2.09894 A73 3.14136 -0.00001 -0.00029 0.00019 -0.00010 3.14126 A74 3.14231 -0.00006 0.00043 -0.00226 -0.00184 3.14047 D1 -0.00556 -0.00001 -0.00006 0.00008 0.00001 -0.00555 D2 3.08169 -0.00000 0.00001 0.00023 0.00024 3.08193 D3 -0.00010 0.00001 -0.00002 0.00008 0.00007 -0.00003 D4 3.13335 0.00000 0.00013 0.00004 0.00018 3.13353 D5 -2.86935 0.00002 0.00265 -0.00016 0.00250 -2.86685 D6 -0.76820 0.00001 0.00301 -0.00032 0.00269 -0.76551 D7 1.30053 0.00001 0.00286 -0.00037 0.00249 1.30302 D8 0.00228 0.00001 0.00006 -0.00009 -0.00003 0.00225 D9 3.13673 -0.00000 0.00008 -0.00007 0.00002 3.13675 D10 -0.00514 -0.00001 -0.00002 -0.00004 -0.00006 -0.00520 D11 3.13728 -0.00000 0.00017 -0.00007 0.00010 3.13738 D12 -0.00461 0.00000 0.00006 -0.00019 -0.00014 -0.00475 D13 -3.10707 0.00000 0.00018 -0.00013 0.00005 -3.10702 D14 0.00143 -0.00001 -0.00007 0.00018 0.00010 0.00153 D15 -3.13316 0.00000 -0.00010 0.00015 0.00006 -3.13310 D16 0.00647 0.00001 -0.00002 0.00015 0.00013 0.00660 D17 -3.13590 -0.00000 -0.00020 0.00018 -0.00002 -3.13593 D18 3.10479 0.00000 -0.00016 0.00009 -0.00007 3.10472 D19 -0.03759 -0.00000 -0.00034 0.00012 -0.00022 -0.03781 D20 1.78230 -0.00001 0.00003 -0.00015 -0.00012 1.78218 D21 -0.33283 -0.00000 -0.00014 -0.00005 -0.00019 -0.33301 D22 -2.41185 0.00000 0.00000 -0.00005 -0.00005 -2.41190 D23 -1.31177 -0.00000 0.00018 -0.00008 0.00010 -1.31167 D24 2.85628 -0.00000 0.00001 0.00003 0.00004 2.85632 D25 0.77725 0.00001 0.00015 0.00003 0.00018 0.77743 D26 0.00989 0.00000 0.00013 -0.00022 -0.00009 0.00980 D27 -3.07968 -0.00000 0.00006 -0.00037 -0.00031 -3.07999 D28 -0.01016 0.00001 -0.00014 0.00029 0.00015 -0.01001 D29 -3.14099 0.00000 -0.00016 0.00016 0.00000 -3.14099 D30 1.14629 -0.00002 0.00044 0.00012 0.00056 1.14685 D31 -0.96876 0.00001 0.00003 0.00047 0.00051 -0.96825 D32 -3.01336 0.00002 -0.00012 0.00054 0.00042 -3.01294 D33 -3.04690 -0.00002 0.00053 -0.00001 0.00052 -3.04638 D34 1.12124 0.00001 0.00013 0.00034 0.00047 1.12171 D35 -0.92336 0.00001 -0.00003 0.00041 0.00038 -0.92298 D36 -0.95760 -0.00002 0.00037 0.00012 0.00049 -0.95711 D37 -3.07264 0.00001 -0.00003 0.00047 0.00044 -3.07220 D38 1.16594 0.00001 -0.00019 0.00054 0.00036 1.16630 D39 -0.04654 0.00002 -0.00024 0.00080 0.00057 -0.04598 D40 -3.12877 0.00002 -0.00024 0.00041 0.00017 -3.12861 D41 1.99811 0.00001 -0.00001 0.00063 0.00063 1.99874 D42 -1.08412 0.00000 -0.00002 0.00024 0.00023 -1.08389 D43 -2.18134 -0.00000 0.00019 0.00060 0.00079 -2.18055 D44 1.01962 -0.00000 0.00019 0.00021 0.00039 1.02001 D45 0.09934 0.00001 -0.00066 -0.00033 -0.00099 0.09835 D46 -3.03253 0.00001 -0.00061 -0.00021 -0.00082 -3.03335 D47 -1.95292 -0.00001 -0.00033 -0.00058 -0.00091 -1.95383 D48 1.19840 -0.00001 -0.00028 -0.00046 -0.00074 1.19766 D49 2.23215 -0.00001 -0.00061 -0.00054 -0.00115 2.23101 D50 -0.89971 -0.00001 -0.00057 -0.00042 -0.00098 -0.90070 D51 -3.10730 -0.00000 -0.00032 -0.00007 -0.00039 -3.10770 D52 -0.02983 0.00000 -0.00012 -0.00003 -0.00014 -0.02998 D53 -0.02298 0.00000 -0.00032 0.00032 -0.00000 -0.02298 D54 3.05450 0.00001 -0.00011 0.00036 0.00025 3.05474 D55 0.05741 0.00000 0.00088 -0.00046 0.00042 0.05783 D56 -3.12498 0.00000 0.00061 0.00014 0.00075 -3.12423 D57 -3.02580 0.00000 0.00086 -0.00084 0.00002 -3.02578 D58 0.07500 0.00000 0.00059 -0.00024 0.00035 0.07535 D59 3.13972 -0.00001 0.00025 -0.00054 -0.00029 3.13942 D60 -0.05919 -0.00000 -0.00023 -0.00004 -0.00027 -0.05946 D61 0.05971 -0.00001 0.00004 -0.00059 -0.00054 0.05916 D62 -3.13920 -0.00001 -0.00044 -0.00008 -0.00052 -3.13972 D63 -3.10840 0.00001 0.00003 0.00021 0.00024 -3.10816 D64 0.09294 0.00001 0.00011 0.00029 0.00041 0.09335 D65 0.09131 0.00000 0.00052 -0.00030 0.00022 0.09153 D66 -2.99053 0.00000 0.00061 -0.00022 0.00039 -2.99014 D67 -0.03945 0.00000 -0.00026 0.00038 0.00012 -0.03933 D68 3.03947 0.00000 -0.00036 0.00029 -0.00006 3.03940 D69 3.05652 -0.00000 -0.00058 0.00051 -0.00008 3.05645 D70 -0.04333 -0.00001 -0.00030 -0.00011 -0.00041 -0.04374 D71 0.08231 -0.00000 -0.00012 -0.00001 -0.00013 0.08218 D72 -3.11822 0.00001 -0.00004 0.00016 0.00012 -3.11810 D73 -3.06886 -0.00000 -0.00017 -0.00013 -0.00029 -3.06916 D74 0.01380 0.00000 -0.00009 0.00004 -0.00004 0.01375 D75 0.00583 -0.00001 0.00009 -0.00023 -0.00014 0.00570 D76 3.13602 -0.00001 0.00011 -0.00009 0.00002 3.13604 D77 -3.12684 -0.00001 -0.00007 -0.00019 -0.00026 -3.12709 D78 0.00335 0.00000 -0.00006 -0.00005 -0.00011 0.00325 D79 -3.06624 -0.00001 -0.00173 -0.00041 -0.00214 -3.06839 D80 0.07520 -0.00001 -0.00171 -0.00040 -0.00211 0.07309 D81 0.08736 -0.00002 -0.00175 -0.00056 -0.00230 0.08506 D82 -3.05438 -0.00002 -0.00173 -0.00054 -0.00227 -3.05665 D83 -3.13868 -0.00000 -0.00002 -0.00000 -0.00002 -3.13870 D84 0.00935 -0.00000 -0.00015 -0.00005 -0.00020 0.00915 D85 0.00306 -0.00000 -0.00004 -0.00002 -0.00005 0.00301 D86 -3.13210 -0.00000 -0.00017 -0.00006 -0.00023 -3.13233 D87 3.13901 -0.00000 0.00001 -0.00001 0.00001 3.13902 D88 -0.00135 0.00000 0.00003 -0.00000 0.00003 -0.00132 D89 -0.00273 0.00000 0.00003 0.00001 0.00004 -0.00269 D90 3.14010 0.00000 0.00005 0.00001 0.00006 3.14015 D91 -0.00113 -0.00000 0.00002 -0.00002 0.00000 -0.00113 D92 -3.14062 -0.00000 -0.00004 0.00001 -0.00003 -3.14065 D93 3.13417 0.00000 0.00016 0.00002 0.00018 3.13435 D94 -0.00532 0.00000 0.00010 0.00005 0.00015 -0.00517 D95 -0.00116 0.00000 -0.00001 0.00007 0.00006 -0.00111 D96 3.14123 0.00000 -0.00004 0.00011 0.00007 3.14130 D97 3.13833 0.00000 0.00005 0.00003 0.00009 3.13842 D98 -0.00246 0.00000 0.00002 0.00008 0.00010 -0.00236 D99 0.00149 -0.00000 0.00001 -0.00007 -0.00007 0.00142 D100 -3.14097 -0.00000 0.00002 -0.00003 -0.00001 -3.14098 D101 -3.14090 -0.00000 0.00004 -0.00012 -0.00008 -3.14098 D102 -0.00018 -0.00000 0.00005 -0.00008 -0.00002 -0.00020 D103 0.00048 0.00000 -0.00002 0.00004 0.00002 0.00049 D104 3.14082 0.00000 -0.00003 0.00003 0.00000 3.14082 D105 -3.14024 -0.00000 -0.00003 -0.00001 -0.00004 -3.14029 D106 0.00010 -0.00000 -0.00005 -0.00001 -0.00006 0.00004 Item Value Threshold Converged? Maximum Force 0.000084 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.012135 0.000006 NO RMS Displacement 0.002242 0.000004 NO Predicted change in Energy=-2.884706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189627 5.353605 7.721092 2 9 0 -0.345592 7.421457 1.475782 3 9 0 2.967368 10.153312 4.812665 4 8 0 2.733651 5.925094 5.047467 5 1 0 1.787434 5.738234 4.987243 6 7 0 5.148666 6.089074 1.619885 7 7 0 4.907661 8.149190 2.521310 8 7 0 4.748188 7.195783 3.464290 9 7 0 1.886307 7.723858 8.747405 10 7 0 -0.107745 9.154196 15.940684 11 6 0 5.146115 7.435238 1.437199 12 6 0 4.890143 5.977618 2.909003 13 6 0 4.422420 7.543664 4.823177 14 6 0 2.924475 7.316356 5.138031 15 6 0 2.021203 8.097360 4.127912 16 6 0 1.199906 7.396078 3.239992 17 6 0 0.438302 8.108424 2.325991 18 6 0 0.416260 9.504915 2.314964 19 6 0 1.259840 10.187767 3.169855 20 6 0 2.057362 9.489200 4.033655 21 6 0 2.573159 7.840023 6.473061 22 6 0 2.208291 7.119180 7.595125 23 6 0 1.752724 5.501467 9.342058 24 6 0 1.637936 6.845413 9.726332 25 6 0 1.266280 7.318521 11.068481 26 6 0 1.084547 6.429778 12.136040 27 6 0 0.731088 6.897795 13.391307 28 6 0 0.555051 8.272441 13.595514 29 6 0 0.736967 9.170468 12.535073 30 6 0 1.089818 8.692052 11.284481 31 6 0 0.189982 8.759108 14.889277 32 1 0 5.331110 7.904365 0.480269 33 1 0 4.798006 5.063337 3.477028 34 1 0 1.178494 6.313439 3.199130 35 1 0 -0.307357 10.005301 1.671868 36 1 0 2.591209 8.917594 6.600673 37 1 0 1.590109 4.619229 9.946367 38 1 0 1.222774 5.362638 12.000006 39 1 0 0.592513 6.205635 14.214459 40 1 0 0.600431 10.234158 12.696770 41 1 0 1.232272 9.378209 10.457253 42 1 0 4.679876 8.591048 4.965760 43 1 0 5.008132 6.924376 5.507060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.050336 0.000000 3 F 5.665776 5.438155 0.000000 4 O 2.787621 4.947502 4.241178 0.000000 5 H 2.789915 4.439977 4.573362 0.966370 0.000000 6 N 6.820670 5.655341 5.609807 4.196129 4.770752 7 N 6.499287 5.405496 3.609924 4.006793 4.650737 8 N 5.297189 5.472814 3.706267 2.859975 3.634543 9 N 2.600658 7.612445 4.749013 4.200368 4.253387 10 N 9.342597 14.570256 11.588243 11.711653 11.629203 11 C 7.249919 5.491860 4.850632 4.597233 5.173334 12 C 5.553231 5.617091 4.975682 3.037473 3.742084 13 C 4.263758 5.827000 2.987901 2.349897 3.198382 14 C 3.326348 4.910851 2.855875 1.407205 1.950915 15 C 4.524102 3.618336 2.364541 2.464124 2.521622 16 C 5.023097 2.345559 3.633120 2.789827 2.479218 17 C 6.305813 1.345091 4.094056 4.176361 3.810541 18 C 7.043041 2.371802 3.628647 5.064780 4.817580 19 C 6.704281 3.619361 2.369739 4.885482 4.835246 20 C 5.542367 4.073385 1.369676 3.766701 3.879683 21 C 2.808372 5.802336 2.874652 2.392703 2.691196 22 C 1.770162 6.637775 4.186197 2.862238 2.980802 23 C 1.685313 8.364664 6.605334 4.425516 4.361385 24 C 2.559462 8.505162 6.070726 4.892786 4.868999 25 C 3.989797 9.727723 7.075661 6.351962 6.304788 26 C 4.676657 10.801381 8.428615 7.295349 7.216480 27 C 6.055015 11.975525 9.444176 8.635744 8.549195 28 C 6.760199 12.182908 9.300291 9.128278 9.057776 29 C 6.312930 11.248951 8.097918 8.401396 8.357838 30 C 5.005253 9.994268 6.895280 7.018447 6.990488 31 C 8.184065 13.490664 10.544942 10.552873 10.475104 32 H 8.294866 5.783528 5.423531 5.614589 6.128832 33 H 4.989987 6.001859 5.571625 2.733215 3.435081 34 H 4.731999 2.553521 4.533011 2.446565 1.974593 35 H 8.029092 2.591556 4.539861 6.106594 5.795491 36 H 3.757476 6.093253 2.205781 3.374581 3.654797 37 H 2.418798 9.129635 7.673189 5.197326 5.087634 38 H 4.386798 10.837795 8.812040 7.137010 7.045478 39 H 6.740960 12.830906 10.469853 9.417904 9.315997 40 H 7.148616 11.606757 8.232135 9.034959 9.003283 41 H 4.959895 9.326595 5.955898 6.591201 6.593833 42 H 4.926888 6.229223 2.323100 3.301784 4.062663 43 H 3.913212 6.720168 3.882387 2.526471 3.471317 6 7 8 9 10 6 N 0.000000 7 N 2.261576 0.000000 8 N 2.187925 1.350418 0.000000 9 N 8.007312 6.933524 6.031627 0.000000 10 N 15.559888 14.361196 13.530554 7.600354 0.000000 11 C 1.358507 1.319804 2.079612 8.009293 15.521242 12 C 1.319500 2.205977 1.346261 6.794065 14.314128 13 C 3.592262 2.429139 1.440041 4.675885 12.112604 14 C 4.339424 3.387311 2.478281 3.777754 11.369667 15 C 4.483797 3.303861 2.947826 4.636531 12.049519 16 C 4.463822 3.851120 3.561001 5.559693 12.888310 17 C 5.173383 4.473811 4.550138 6.593874 13.665712 18 C 5.877650 4.696089 5.041690 6.834435 13.640302 19 C 5.858725 4.228830 4.605131 6.129631 12.885365 20 C 5.190694 3.493855 3.581129 5.036381 12.106910 21 C 5.766487 4.600198 3.768089 2.378635 9.927245 22 C 6.738725 5.838761 4.849819 1.340544 8.896835 23 C 8.456338 7.967853 6.811143 2.304448 7.768245 24 C 8.866327 8.018932 7.000685 1.338526 6.855367 25 C 10.288849 9.327583 8.364357 2.436416 5.384795 26 C 11.279302 10.488833 9.445013 3.714877 4.829009 27 C 12.599024 11.711815 10.713149 4.856206 3.506324 28 C 13.010922 11.899513 11.017409 5.057405 2.591643 29 C 12.169610 10.895557 10.112783 4.214273 3.508845 30 C 10.800655 9.574122 8.762299 2.829938 4.829903 31 C 14.415075 13.251231 12.399660 6.455374 1.161978 32 H 2.151114 2.098832 3.121901 8.957946 16.436778 33 H 2.150367 3.232322 2.133065 6.582799 14.005151 34 H 4.278624 4.211426 3.686673 5.768331 13.117604 35 H 6.716228 5.600278 6.055138 7.751153 14.295571 36 H 6.272907 4.753694 4.177809 2.555455 9.725027 37 H 9.173553 8.865566 7.656985 3.341252 7.705872 38 H 11.121477 10.544617 9.415276 4.073702 5.628066 39 H 13.393857 12.614581 11.567893 5.819586 3.487725 40 H 12.671445 11.244524 10.567606 4.853098 3.491535 41 H 10.210565 8.831658 8.125650 2.467432 5.649234 42 H 4.204107 2.494487 2.050815 4.780887 11.986969 43 H 3.978392 3.228772 2.077051 4.569989 11.832363 11 12 13 14 15 11 C 0.000000 12 C 2.087196 0.000000 13 C 3.464151 2.517007 0.000000 14 C 4.318099 3.259546 1.547463 0.000000 15 C 4.176532 3.769597 2.560432 1.564036 0.000000 16 C 4.338682 3.967295 3.593445 2.565745 1.398116 17 C 4.838040 4.969821 4.735830 3.836144 2.398462 18 C 5.236942 5.728030 5.117319 4.364704 2.800684 19 C 5.067706 5.565294 4.441471 3.858721 2.422261 20 C 4.527774 4.649806 3.162587 2.587041 1.395496 21 C 5.669555 4.641064 2.495939 1.476466 2.422932 22 C 6.830136 5.518626 3.572989 2.566926 3.607410 23 C 8.817107 7.173166 5.631885 4.726591 5.830786 24 C 9.020252 7.603018 5.681710 4.788472 5.749484 25 C 10.384042 9.028149 7.001123 6.157909 7.024813 26 C 11.487928 9.991257 8.115424 7.289957 8.233363 27 C 12.754686 11.314732 9.351788 8.550012 9.429414 28 C 13.023188 11.758433 9.614654 8.835003 9.582054 29 C 12.067081 10.959215 8.700713 7.933420 8.572117 30 C 10.723903 9.589539 7.360264 6.560286 7.241383 31 C 14.397024 13.166441 10.987139 10.229652 10.936099 32 H 1.081673 3.131382 4.451592 5.275642 4.929303 33 H 3.147697 1.080301 2.846964 3.368255 4.164082 34 H 4.483844 3.738086 3.830671 2.795287 2.180635 35 H 6.033295 6.690795 6.193641 5.448803 3.885174 36 H 5.948646 5.249475 2.898364 2.194163 2.666878 37 H 9.642668 7.890497 6.543805 5.672312 6.792471 38 H 11.456927 9.822125 8.154844 7.334814 8.371742 39 H 13.620044 12.096898 10.230087 9.436804 10.361381 40 H 12.460944 11.503049 9.156409 8.429073 8.944821 41 H 10.022709 9.050973 6.729444 5.950539 6.505655 42 H 3.742195 3.332338 1.087946 2.176224 2.830947 43 H 4.104118 2.767701 1.092828 2.152082 3.492805 16 17 18 19 20 16 C 0.000000 17 C 1.386678 0.000000 18 C 2.432482 1.396709 0.000000 19 C 2.793213 2.389707 1.381576 0.000000 20 C 2.397142 2.728372 2.376418 1.367548 0.000000 21 C 3.540571 4.672028 4.971302 4.260033 2.989403 22 C 4.478917 5.645817 6.064916 5.467980 4.280636 23 C 6.413297 7.599285 8.197181 7.765336 6.646349 24 C 6.524393 7.602589 7.968300 7.368967 6.290635 25 C 7.829154 8.817064 9.062389 8.403624 7.404487 26 C 8.949118 9.973593 10.312933 9.723460 8.715220 27 C 10.174344 11.135196 11.383390 10.750887 9.800002 28 C 10.412526 11.271322 11.348527 10.623539 9.755337 29 C 9.474245 10.268520 10.230608 9.434808 8.609248 30 C 8.148956 9.001092 9.031426 8.253074 7.358401 31 C 11.772156 12.582576 12.598443 11.854557 11.039233 32 H 4.994124 5.233345 5.484854 5.387304 5.084849 33 H 4.294670 5.440998 6.346472 6.234802 5.235382 34 H 1.083621 2.128902 3.398274 3.875292 3.399161 35 H 3.396895 2.140566 1.089762 2.175630 3.381759 36 H 3.942704 4.854140 4.841761 3.893122 2.683525 37 H 7.269018 8.459981 9.137076 8.777176 7.674315 38 H 8.992956 10.086690 10.564514 10.062545 9.010427 39 H 11.055542 12.040766 12.349667 11.759506 10.797052 40 H 9.891649 10.587638 10.409015 9.549821 8.816301 41 H 7.484568 8.268021 8.184058 7.332279 6.477322 42 H 4.064040 5.019189 5.102969 4.179884 2.924565 43 H 4.456982 5.692497 6.159054 5.491989 4.178072 21 22 23 24 25 21 C 0.000000 22 C 1.382668 0.000000 23 C 3.791188 2.424110 0.000000 24 C 3.528124 2.223127 1.402510 0.000000 25 C 4.806015 3.604347 2.553203 1.470824 0.000000 26 C 6.022797 4.728423 3.019032 2.507127 1.400919 27 C 7.221022 5.985555 4.403395 3.775866 2.420530 28 C 7.415463 6.329920 5.215803 4.263757 2.793154 29 C 6.472224 5.547582 4.968770 3.755883 2.420904 30 C 5.106469 4.163683 3.793716 2.477567 1.401564 31 C 8.795280 7.743874 6.620123 5.693401 4.222818 32 H 6.597271 7.809590 9.854444 10.012522 11.356773 33 H 4.651466 5.281273 6.623012 7.226039 8.671165 34 H 3.872231 4.586336 6.222910 6.564941 7.933762 35 H 6.003103 7.052883 9.130185 8.868113 9.899063 36 H 1.085251 2.090419 4.459615 3.869419 4.926842 37 H 4.837743 3.487154 1.081655 2.237543 2.941119 38 H 6.205490 4.843517 2.713818 2.746011 2.166820 39 H 8.156189 6.874655 5.057888 4.652474 3.404358 40 H 6.953998 6.189917 5.914408 4.624231 3.405234 41 H 4.476359 3.774600 4.067390 2.667183 2.148737 42 H 2.697082 3.897267 6.104565 5.913009 7.107402 43 H 2.775007 3.498154 5.227769 5.400622 6.714627 26 27 28 29 30 26 C 0.000000 27 C 1.385521 0.000000 28 C 2.409530 1.400835 0.000000 29 C 2.791312 2.428624 1.401457 0.000000 30 C 2.417242 2.790476 2.408926 1.384690 0.000000 31 C 3.715688 2.449734 1.429665 2.451670 3.716014 32 H 12.492586 13.742936 13.962660 12.962541 11.633573 33 H 9.520264 10.871890 11.431744 10.742846 9.374143 34 H 8.938161 10.218715 10.597697 9.773301 8.428438 35 H 11.145432 12.168822 12.079731 10.945172 9.801993 36 H 6.252962 7.324776 7.313683 6.222480 4.923728 37 H 2.885888 4.218696 5.266268 5.305000 4.316101 38 H 1.084620 2.129361 3.385033 3.875806 3.408027 39 H 2.147595 1.084374 2.157819 3.410489 3.874835 40 H 3.875834 3.410391 2.158271 1.084538 2.147591 41 H 3.396085 3.874572 3.395591 2.146117 1.084164 42 H 8.307249 9.457794 9.570180 8.554342 7.268078 43 H 7.718972 8.969681 9.331147 8.525301 7.201143 31 32 33 34 35 31 C 0.000000 32 H 15.322575 0.000000 33 H 12.850372 4.163676 0.000000 34 H 11.984073 5.212243 3.839382 0.000000 35 H 13.285340 6.134016 7.331189 4.262642 0.000000 36 H 8.630873 6.781817 5.429771 4.510863 5.820473 37 H 6.597827 10.695524 7.234652 6.968859 10.053730 38 H 4.577177 12.491723 9.247325 8.852198 11.426551 39 H 2.671636 14.627643 11.588073 11.031431 13.136354 40 H 2.674197 13.306019 11.373683 10.291324 11.064579 41 H 4.594833 10.886363 8.947409 7.878837 8.941292 42 H 10.893282 4.584242 3.830799 4.535214 6.141851 43 H 10.705458 5.131600 2.762001 4.512861 7.242597 36 37 38 39 40 36 H 0.000000 37 H 5.538214 0.000000 38 H 6.607807 2.214729 0.000000 39 H 8.325817 4.661382 2.451871 0.000000 40 H 6.546673 6.330213 4.960291 4.304932 0.000000 41 H 4.114861 4.799682 4.301742 4.958943 2.479376 42 H 2.672472 7.080145 8.476721 10.389184 8.894391 43 H 3.318196 6.058386 7.676348 9.789437 9.059493 41 42 43 41 H 0.000000 42 H 6.531623 0.000000 43 H 6.691998 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): 0.3169880 0.0584883 0.0553764 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4741987411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.002549 -0.001649 0.001018 Rot= 1.000000 0.000031 -0.000008 -0.000098 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 3.33D-15 for 2341. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1709 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2843 1372. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09856014 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000013103 0.000030604 -0.000000141 2 9 -0.000011076 -0.000002952 -0.000018105 3 9 -0.000012644 -0.000014854 -0.000011583 4 8 0.000062485 0.000093095 -0.000032842 5 1 -0.000044807 -0.000007017 0.000001917 6 7 0.000021917 0.000024182 -0.000015143 7 7 0.000020127 0.000005550 0.000017534 8 7 0.000000067 0.000002315 -0.000033352 9 7 -0.000016327 0.000007470 0.000020448 10 7 0.000040044 -0.000003735 -0.000014005 11 6 -0.000035513 -0.000027503 -0.000006603 12 6 -0.000008597 0.000010081 0.000041423 13 6 -0.000022858 0.000014076 -0.000000398 14 6 0.000000071 -0.000149160 0.000053514 15 6 -0.000007597 0.000075890 -0.000002708 16 6 -0.000008015 -0.000029480 -0.000000588 17 6 0.000013263 0.000046041 0.000033164 18 6 0.000003467 -0.000055073 -0.000004469 19 6 -0.000031999 0.000029383 -0.000037464 20 6 0.000040265 -0.000037188 0.000051833 21 6 0.000012174 0.000034330 -0.000046231 22 6 0.000002073 -0.000049774 0.000014117 23 6 0.000023721 -0.000013752 0.000009017 24 6 -0.000017920 0.000021887 -0.000001916 25 6 0.000008760 0.000007897 -0.000010639 26 6 -0.000008375 0.000016171 -0.000004810 27 6 0.000007721 0.000019717 -0.000014339 28 6 0.000034246 -0.000004194 -0.000013365 29 6 0.000002936 -0.000017693 0.000016492 30 6 0.000009436 -0.000018461 -0.000009746 31 6 -0.000072214 0.000009931 0.000030832 32 1 0.000001404 0.000002052 -0.000006200 33 1 -0.000003943 -0.000013711 -0.000003141 34 1 -0.000008023 -0.000005361 -0.000012069 35 1 -0.000005066 0.000008051 0.000000491 36 1 0.000006027 0.000005324 0.000008574 37 1 0.000005881 -0.000008531 0.000000981 38 1 -0.000001385 -0.000010964 -0.000004072 39 1 0.000001887 -0.000002535 0.000008124 40 1 0.000000765 0.000005256 0.000004359 41 1 0.000000919 0.000002998 -0.000004402 42 1 -0.000001745 0.000012696 -0.000002354 43 1 0.000011551 -0.000013062 -0.000002132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149160 RMS 0.000027121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085751 RMS 0.000013068 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.31D-07 DEPred=-2.88D-07 R= 8.00D-01 Trust test= 8.00D-01 RLast= 7.43D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00250 0.00886 0.01156 0.01199 Eigenvalues --- 0.01351 0.01475 0.01573 0.01723 0.01739 Eigenvalues --- 0.01796 0.01839 0.01995 0.02031 0.02046 Eigenvalues --- 0.02074 0.02079 0.02121 0.02138 0.02146 Eigenvalues --- 0.02180 0.02181 0.02198 0.02212 0.02215 Eigenvalues --- 0.02253 0.02294 0.02305 0.02349 0.02371 Eigenvalues --- 0.02461 0.02517 0.02524 0.03312 0.03828 Eigenvalues --- 0.04520 0.05524 0.06540 0.07130 0.07578 Eigenvalues --- 0.08013 0.08431 0.09386 0.12129 0.12957 Eigenvalues --- 0.15777 0.15869 0.15992 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16056 0.16189 Eigenvalues --- 0.16286 0.17550 0.20657 0.22030 0.22175 Eigenvalues --- 0.22954 0.23281 0.23519 0.23595 0.23752 Eigenvalues --- 0.23875 0.24156 0.24547 0.24901 0.24977 Eigenvalues --- 0.25010 0.25241 0.25275 0.25863 0.26291 Eigenvalues --- 0.27372 0.28021 0.30077 0.32506 0.34369 Eigenvalues --- 0.34497 0.34620 0.34960 0.35122 0.35318 Eigenvalues --- 0.35369 0.35398 0.35446 0.35521 0.35685 Eigenvalues --- 0.35796 0.35865 0.36146 0.36399 0.38154 Eigenvalues --- 0.39950 0.41096 0.41713 0.42446 0.42579 Eigenvalues --- 0.43640 0.44456 0.45111 0.45546 0.46078 Eigenvalues --- 0.46665 0.46770 0.46905 0.47304 0.48343 Eigenvalues --- 0.48996 0.49906 0.51834 0.52316 0.52824 Eigenvalues --- 0.53970 0.54339 0.55480 0.56546 0.57231 Eigenvalues --- 0.60143 0.65436 1.27018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.51786846D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04755 0.37733 -0.24485 -0.18624 -0.01944 RFO-DIIS coefs: 0.00870 0.01525 0.00171 Iteration 1 RMS(Cart)= 0.00137524 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34512 -0.00003 -0.00003 -0.00008 -0.00011 3.34501 R2 3.18478 0.00000 -0.00008 -0.00001 -0.00009 3.18469 R3 2.54185 0.00002 0.00000 0.00004 0.00005 2.54190 R4 2.58831 -0.00002 -0.00007 0.00005 -0.00002 2.58829 R5 1.82618 0.00004 -0.00012 0.00011 -0.00001 1.82617 R6 2.65923 -0.00009 0.00016 -0.00024 -0.00008 2.65915 R7 2.56721 -0.00002 0.00004 -0.00004 -0.00000 2.56721 R8 2.49349 0.00002 0.00001 0.00006 0.00006 2.49356 R9 2.55192 -0.00001 -0.00001 0.00002 0.00001 2.55193 R10 2.49407 0.00001 -0.00001 0.00002 0.00000 2.49407 R11 2.54407 -0.00001 -0.00002 -0.00003 -0.00005 2.54401 R12 2.72128 0.00000 0.00004 -0.00000 0.00004 2.72133 R13 2.53326 0.00001 -0.00002 0.00004 0.00002 2.53328 R14 2.52945 -0.00002 0.00007 -0.00008 -0.00001 2.52944 R15 2.19582 -0.00002 0.00002 -0.00002 -0.00000 2.19582 R16 2.04407 0.00001 -0.00002 0.00003 0.00001 2.04408 R17 2.04147 0.00001 -0.00003 0.00004 0.00001 2.04148 R18 2.92428 -0.00000 -0.00003 0.00001 -0.00002 2.92426 R19 2.05592 0.00001 -0.00001 0.00002 0.00001 2.05593 R20 2.06514 0.00001 -0.00004 0.00005 0.00001 2.06516 R21 2.95560 0.00002 -0.00005 0.00001 -0.00004 2.95556 R22 2.79012 -0.00000 -0.00008 0.00005 -0.00004 2.79008 R23 2.64206 0.00003 -0.00003 0.00005 0.00002 2.64208 R24 2.63711 -0.00003 0.00007 -0.00006 0.00001 2.63712 R25 2.62044 -0.00000 -0.00000 -0.00000 -0.00001 2.62044 R26 2.04775 0.00001 -0.00001 0.00002 0.00002 2.04776 R27 2.63940 -0.00004 0.00006 -0.00011 -0.00005 2.63935 R28 2.61080 -0.00000 0.00002 0.00003 0.00005 2.61085 R29 2.05935 0.00001 -0.00001 0.00002 0.00001 2.05936 R30 2.58429 0.00005 -0.00004 0.00010 0.00006 2.58436 R31 2.61286 0.00003 -0.00001 0.00003 0.00002 2.61288 R32 2.05083 0.00001 0.00001 0.00001 0.00002 2.05084 R33 2.65036 0.00002 -0.00001 0.00006 0.00006 2.65042 R34 2.04403 0.00001 -0.00001 0.00002 0.00001 2.04405 R35 2.77945 -0.00002 0.00003 -0.00006 -0.00004 2.77942 R36 2.64735 -0.00001 0.00002 -0.00003 -0.00001 2.64734 R37 2.64857 -0.00001 0.00000 -0.00003 -0.00003 2.64854 R38 2.61826 0.00000 0.00002 0.00000 0.00002 2.61828 R39 2.04963 0.00001 -0.00004 0.00004 -0.00000 2.04963 R40 2.64719 -0.00001 0.00000 -0.00003 -0.00002 2.64717 R41 2.04917 0.00001 -0.00002 0.00002 0.00000 2.04917 R42 2.64837 -0.00001 0.00002 -0.00003 -0.00001 2.64836 R43 2.70168 0.00003 -0.00004 0.00007 0.00003 2.70171 R44 2.61669 0.00001 -0.00000 0.00003 0.00003 2.61671 R45 2.04948 0.00001 -0.00003 0.00002 -0.00000 2.04948 R46 2.04877 0.00001 -0.00001 0.00002 0.00001 2.04878 A1 1.55446 0.00001 0.00001 0.00002 0.00002 1.55449 A2 1.90494 -0.00000 0.00008 -0.00006 0.00002 1.90496 A3 1.78719 0.00000 -0.00009 0.00012 0.00003 1.78722 A4 1.78545 -0.00001 -0.00006 0.00009 0.00003 1.78547 A5 1.91597 0.00001 0.00002 -0.00001 0.00001 1.91598 A6 2.11191 0.00001 -0.00001 0.00006 0.00005 2.11197 A7 2.25450 -0.00002 -0.00002 -0.00005 -0.00007 2.25443 A8 1.95754 -0.00000 0.00002 -0.00002 -0.00000 1.95754 A9 2.01077 0.00000 0.00008 -0.00013 -0.00004 2.01073 A10 2.15126 -0.00000 -0.00005 0.00006 0.00001 2.15127 A11 2.12113 0.00000 -0.00003 0.00007 0.00003 2.12117 A12 1.92538 -0.00001 0.00004 -0.00007 -0.00002 1.92535 A13 2.21666 -0.00000 0.00005 -0.00002 0.00003 2.21669 A14 2.14114 0.00001 -0.00010 0.00009 -0.00001 2.14114 A15 1.95573 -0.00000 0.00001 -0.00004 -0.00003 1.95570 A16 1.87833 0.00000 -0.00004 0.00002 -0.00002 1.87831 A17 1.90962 -0.00001 0.00005 -0.00010 -0.00004 1.90958 A18 1.92178 -0.00000 0.00010 -0.00004 0.00006 1.92184 A19 1.88414 0.00001 -0.00002 0.00007 0.00005 1.88419 A20 1.91422 0.00000 -0.00011 0.00009 -0.00002 1.91420 A21 1.83734 -0.00001 0.00000 0.00001 0.00001 1.83735 A22 1.95391 -0.00000 0.00019 -0.00019 -0.00000 1.95391 A23 1.95690 0.00003 -0.00027 0.00040 0.00012 1.95702 A24 1.93295 0.00000 0.00008 -0.00006 0.00002 1.93297 A25 1.94143 -0.00000 0.00001 -0.00000 0.00001 1.94143 A26 1.84362 -0.00002 -0.00000 -0.00014 -0.00015 1.84347 A27 2.09318 0.00000 0.00012 -0.00010 0.00002 2.09320 A28 2.12551 -0.00001 -0.00003 0.00007 0.00003 2.12555 A29 2.06304 0.00001 -0.00008 0.00004 -0.00004 2.06299 A30 2.07552 -0.00001 0.00010 -0.00010 -0.00000 2.07552 A31 2.13731 0.00002 0.00001 0.00009 0.00010 2.13740 A32 2.06864 -0.00001 -0.00010 0.00001 -0.00009 2.06855 A33 2.06502 0.00000 -0.00004 0.00003 -0.00001 2.06500 A34 2.09031 -0.00002 0.00011 -0.00010 0.00001 2.09032 A35 2.12645 0.00001 -0.00008 0.00009 0.00001 2.12645 A36 2.07106 0.00001 -0.00000 0.00008 0.00008 2.07114 A37 2.06489 0.00000 -0.00006 0.00000 -0.00005 2.06484 A38 2.14558 -0.00001 0.00006 -0.00008 -0.00003 2.14555 A39 2.08800 -0.00001 0.00000 -0.00014 -0.00014 2.08786 A40 2.05149 -0.00000 -0.00003 -0.00002 -0.00005 2.05145 A41 2.09327 0.00001 0.00000 -0.00005 -0.00004 2.09323 A42 2.13771 -0.00001 0.00002 0.00007 0.00009 2.13780 A43 2.22896 0.00003 -0.00003 0.00012 0.00009 2.22905 A44 2.04264 -0.00001 0.00001 -0.00003 -0.00002 2.04263 A45 2.01154 -0.00002 0.00002 -0.00009 -0.00007 2.01147 A46 1.96731 0.00000 -0.00001 0.00002 0.00001 1.96731 A47 2.19017 0.00002 -0.00003 0.00008 0.00005 2.19022 A48 2.12442 -0.00002 0.00004 -0.00009 -0.00005 2.12437 A49 1.94853 -0.00001 0.00005 -0.00004 0.00001 1.94854 A50 2.09991 -0.00000 -0.00008 0.00001 -0.00006 2.09985 A51 2.23470 0.00001 0.00002 0.00003 0.00005 2.23476 A52 1.99688 0.00000 -0.00007 0.00003 -0.00004 1.99683 A53 2.09804 -0.00001 0.00003 -0.00005 -0.00002 2.09802 A54 2.18821 0.00001 0.00004 0.00002 0.00006 2.18828 A55 2.12244 0.00000 -0.00001 0.00001 -0.00000 2.12244 A56 2.08022 0.00000 0.00000 -0.00000 -0.00000 2.08022 A57 2.08052 -0.00000 0.00001 -0.00000 0.00000 2.08052 A58 2.10505 0.00000 -0.00000 -0.00000 -0.00001 2.10505 A59 2.10839 -0.00000 0.00004 -0.00002 0.00002 2.10841 A60 2.06973 0.00000 -0.00004 0.00002 -0.00001 2.06972 A61 2.08933 0.00001 -0.00003 0.00003 0.00000 2.08933 A62 2.09986 -0.00000 -0.00002 0.00001 -0.00001 2.09985 A63 2.09399 -0.00001 0.00005 -0.00004 0.00001 2.09400 A64 2.09692 -0.00001 0.00005 -0.00004 0.00000 2.09692 A65 2.09214 0.00001 -0.00003 0.00003 0.00000 2.09215 A66 2.09412 0.00000 -0.00002 0.00001 -0.00001 2.09411 A67 2.08872 0.00001 -0.00004 0.00003 -0.00001 2.08871 A68 2.09360 -0.00001 0.00005 -0.00004 0.00001 2.09360 A69 2.10087 0.00000 -0.00001 0.00001 0.00000 2.10087 A70 2.10583 -0.00000 0.00002 -0.00001 0.00000 2.10583 A71 2.07842 0.00000 0.00003 -0.00001 0.00002 2.07844 A72 2.09894 0.00000 -0.00004 0.00002 -0.00002 2.09892 A73 3.14126 0.00000 -0.00014 0.00013 -0.00001 3.14124 A74 3.14047 0.00006 0.00046 0.00066 0.00112 3.14159 D1 -0.00555 -0.00001 0.00014 -0.00033 -0.00019 -0.00574 D2 3.08193 -0.00000 0.00019 -0.00015 0.00004 3.08197 D3 -0.00003 0.00001 -0.00018 0.00045 0.00027 0.00023 D4 3.13353 0.00000 0.00006 0.00013 0.00019 3.13372 D5 -2.86685 0.00000 0.00128 -0.00031 0.00097 -2.86588 D6 -0.76551 -0.00000 0.00148 -0.00048 0.00100 -0.76451 D7 1.30302 -0.00001 0.00142 -0.00053 0.00089 1.30391 D8 0.00225 0.00001 -0.00011 0.00039 0.00028 0.00254 D9 3.13675 -0.00000 0.00005 -0.00009 -0.00004 3.13671 D10 -0.00520 -0.00001 0.00008 -0.00024 -0.00016 -0.00536 D11 3.13738 -0.00001 0.00015 -0.00025 -0.00009 3.13729 D12 -0.00475 0.00001 -0.00004 0.00020 0.00016 -0.00459 D13 -3.10702 0.00001 0.00003 0.00016 0.00020 -3.10682 D14 0.00153 -0.00001 0.00009 -0.00037 -0.00028 0.00125 D15 -3.13310 0.00000 -0.00006 0.00011 0.00004 -3.13306 D16 0.00660 -0.00000 -0.00003 0.00003 0.00001 0.00661 D17 -3.13593 -0.00000 -0.00010 0.00004 -0.00006 -3.13599 D18 3.10472 0.00000 -0.00011 0.00007 -0.00003 3.10468 D19 -0.03781 0.00000 -0.00018 0.00008 -0.00010 -0.03791 D20 1.78218 -0.00000 -0.00000 -0.00001 -0.00001 1.78217 D21 -0.33301 0.00000 -0.00011 0.00006 -0.00005 -0.33307 D22 -2.41190 0.00000 0.00002 -0.00001 0.00001 -2.41189 D23 -1.31167 -0.00000 0.00008 -0.00005 0.00003 -1.31164 D24 2.85632 0.00000 -0.00002 0.00001 -0.00001 2.85631 D25 0.77743 0.00000 0.00010 -0.00005 0.00005 0.77748 D26 0.00980 0.00000 -0.00006 0.00011 0.00005 0.00985 D27 -3.07999 -0.00000 -0.00011 -0.00007 -0.00017 -3.08016 D28 -0.01001 0.00000 -0.00008 0.00024 0.00016 -0.00985 D29 -3.14099 0.00000 -0.00005 0.00005 0.00000 -3.14099 D30 1.14685 -0.00002 0.00011 -0.00012 -0.00001 1.14684 D31 -0.96825 -0.00001 -0.00016 0.00014 -0.00002 -0.96827 D32 -3.01294 0.00002 -0.00021 0.00036 0.00015 -3.01279 D33 -3.04638 -0.00002 0.00014 -0.00016 -0.00002 -3.04640 D34 1.12171 -0.00001 -0.00013 0.00010 -0.00003 1.12168 D35 -0.92298 0.00002 -0.00018 0.00033 0.00014 -0.92284 D36 -0.95711 -0.00001 0.00005 -0.00003 0.00003 -0.95708 D37 -3.07220 -0.00000 -0.00022 0.00023 0.00001 -3.07219 D38 1.16630 0.00002 -0.00027 0.00046 0.00018 1.16648 D39 -0.04598 0.00001 0.00025 0.00012 0.00037 -0.04561 D40 -3.12861 0.00001 0.00016 0.00006 0.00022 -3.12838 D41 1.99874 0.00000 0.00043 -0.00003 0.00040 1.99913 D42 -1.08389 0.00000 0.00034 -0.00009 0.00025 -1.08364 D43 -2.18055 -0.00001 0.00048 -0.00016 0.00032 -2.18023 D44 1.02001 -0.00001 0.00039 -0.00022 0.00017 1.02018 D45 0.09835 -0.00000 -0.00054 -0.00014 -0.00067 0.09768 D46 -3.03335 0.00000 -0.00047 -0.00002 -0.00049 -3.03384 D47 -1.95383 -0.00001 -0.00037 -0.00040 -0.00077 -1.95460 D48 1.19766 -0.00001 -0.00030 -0.00029 -0.00059 1.19706 D49 2.23101 -0.00000 -0.00047 -0.00024 -0.00071 2.23030 D50 -0.90070 0.00000 -0.00040 -0.00012 -0.00053 -0.90122 D51 -3.10770 0.00000 -0.00025 0.00011 -0.00014 -3.10784 D52 -0.02998 -0.00000 0.00002 -0.00006 -0.00004 -0.03002 D53 -0.02298 0.00000 -0.00017 0.00017 0.00000 -0.02297 D54 3.05474 -0.00000 0.00011 -0.00001 0.00010 3.05485 D55 0.05783 -0.00000 0.00051 -0.00030 0.00021 0.05805 D56 -3.12423 -0.00000 0.00050 -0.00023 0.00027 -3.12396 D57 -3.02578 0.00000 0.00042 -0.00035 0.00007 -3.02571 D58 0.07535 -0.00000 0.00041 -0.00028 0.00012 0.07547 D59 3.13942 -0.00000 0.00007 -0.00029 -0.00022 3.13921 D60 -0.05946 0.00000 -0.00019 0.00009 -0.00010 -0.05956 D61 0.05916 -0.00000 -0.00019 -0.00012 -0.00032 0.05885 D62 -3.13972 0.00000 -0.00046 0.00026 -0.00020 -3.13992 D63 -3.10816 0.00000 0.00006 0.00014 0.00020 -3.10797 D64 0.09335 0.00000 0.00010 0.00016 0.00026 0.09361 D65 0.09153 -0.00000 0.00033 -0.00025 0.00008 0.09161 D66 -2.99014 -0.00000 0.00037 -0.00023 0.00014 -2.99000 D67 -0.03933 0.00000 -0.00010 0.00014 0.00004 -0.03929 D68 3.03940 0.00000 -0.00015 0.00012 -0.00002 3.03938 D69 3.05645 -0.00000 -0.00028 0.00019 -0.00009 3.05636 D70 -0.04374 0.00000 -0.00027 0.00013 -0.00015 -0.04389 D71 0.08218 0.00000 -0.00008 0.00013 0.00005 0.08223 D72 -3.11810 0.00001 -0.00003 0.00033 0.00030 -3.11780 D73 -3.06916 0.00000 -0.00015 0.00002 -0.00013 -3.06929 D74 0.01375 0.00001 -0.00010 0.00022 0.00012 0.01387 D75 0.00570 -0.00001 0.00019 -0.00049 -0.00031 0.00539 D76 3.13604 -0.00001 0.00016 -0.00029 -0.00014 3.13590 D77 -3.12709 -0.00000 -0.00007 -0.00015 -0.00022 -3.12731 D78 0.00325 -0.00000 -0.00011 0.00005 -0.00005 0.00320 D79 -3.06839 -0.00001 -0.00108 -0.00032 -0.00140 -3.06979 D80 0.07309 -0.00001 -0.00108 -0.00028 -0.00136 0.07173 D81 0.08506 -0.00001 -0.00104 -0.00054 -0.00158 0.08348 D82 -3.05665 -0.00001 -0.00104 -0.00049 -0.00154 -3.05819 D83 -3.13870 -0.00000 -0.00003 0.00002 -0.00001 -3.13871 D84 0.00915 -0.00000 -0.00012 -0.00002 -0.00013 0.00901 D85 0.00301 -0.00000 -0.00003 -0.00003 -0.00005 0.00295 D86 -3.13233 -0.00000 -0.00012 -0.00006 -0.00018 -3.13251 D87 3.13902 0.00000 0.00002 -0.00001 0.00001 3.13903 D88 -0.00132 -0.00000 0.00003 -0.00003 0.00001 -0.00131 D89 -0.00269 0.00000 0.00002 0.00003 0.00005 -0.00264 D90 3.14015 0.00000 0.00003 0.00002 0.00005 3.14021 D91 -0.00113 0.00000 0.00002 0.00002 0.00004 -0.00109 D92 -3.14065 -0.00000 -0.00002 -0.00000 -0.00002 -3.14067 D93 3.13435 0.00000 0.00011 0.00005 0.00015 3.13450 D94 -0.00517 0.00000 0.00006 0.00003 0.00009 -0.00508 D95 -0.00111 -0.00000 -0.00001 -0.00001 -0.00001 -0.00112 D96 3.14130 -0.00000 -0.00003 -0.00004 -0.00006 3.14123 D97 3.13842 0.00000 0.00004 0.00001 0.00005 3.13847 D98 -0.00236 -0.00000 0.00001 -0.00002 -0.00000 -0.00236 D99 0.00142 0.00000 -0.00000 0.00001 0.00001 0.00143 D100 -3.14098 -0.00000 0.00001 -0.00002 -0.00000 -3.14098 D101 -3.14098 0.00000 0.00002 0.00004 0.00006 -3.14092 D102 -0.00020 0.00000 0.00003 0.00001 0.00005 -0.00015 D103 0.00049 -0.00000 -0.00001 -0.00002 -0.00003 0.00047 D104 3.14082 -0.00000 -0.00002 -0.00001 -0.00003 3.14079 D105 -3.14029 0.00000 -0.00002 0.00000 -0.00002 -3.14030 D106 0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007819 0.000006 NO RMS Displacement 0.001375 0.000004 NO Predicted change in Energy=-1.492424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189726 5.353368 7.721145 2 9 0 -0.346493 7.420553 1.477351 3 9 0 2.967654 10.153031 4.812472 4 8 0 2.734919 5.924841 5.047425 5 1 0 1.788802 5.737704 4.986550 6 7 0 5.148807 6.089902 1.619231 7 7 0 4.907434 8.149860 2.520846 8 7 0 4.748562 7.196348 3.463829 9 7 0 1.886833 7.723667 8.747390 10 7 0 -0.107661 9.154868 15.940333 11 6 0 5.145571 7.436067 1.436558 12 6 0 4.890718 5.978277 2.908455 13 6 0 4.423067 7.543979 4.822870 14 6 0 2.925295 7.316113 5.138100 15 6 0 2.021468 8.096920 4.128354 16 6 0 1.199800 7.395485 3.240882 17 6 0 0.437567 8.107696 2.327304 18 6 0 0.415177 9.504157 2.316361 19 6 0 1.259066 10.187278 3.170775 20 6 0 2.057284 9.488770 4.034034 21 6 0 2.574106 7.839680 6.473181 22 6 0 2.208959 7.118881 7.595195 23 6 0 1.752731 5.501313 9.342028 24 6 0 1.637981 6.845306 9.726262 25 6 0 1.266107 7.318551 11.068281 26 6 0 1.082243 6.429751 12.135419 27 6 0 0.728626 6.897922 13.390598 28 6 0 0.554543 8.272757 13.595112 29 6 0 0.738571 9.170837 12.535089 30 6 0 1.091566 8.692264 11.284582 31 6 0 0.189241 8.759581 14.888769 32 1 0 5.330099 7.905299 0.479583 33 1 0 4.799101 5.063943 3.476489 34 1 0 1.178421 6.312838 3.200018 35 1 0 -0.309000 10.004351 1.673734 36 1 0 2.592331 8.917246 6.600894 37 1 0 1.589970 4.619062 9.946292 38 1 0 1.218793 5.362428 11.999130 39 1 0 0.588375 6.205707 14.213420 40 1 0 0.603540 10.234681 12.697020 41 1 0 1.235618 9.378479 10.457674 42 1 0 4.680254 8.591430 4.965479 43 1 0 5.009230 6.924807 5.506482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.049157 0.000000 3 F 5.665891 5.438110 0.000000 4 O 2.787937 4.947491 4.241104 0.000000 5 H 2.790423 4.439137 4.573304 0.966365 0.000000 6 N 6.821436 5.655889 5.609210 4.196023 4.769959 7 N 6.499955 5.405971 3.609293 4.006761 4.650168 8 N 5.298013 5.473202 3.705731 2.859941 3.634074 9 N 2.600623 7.611378 4.749059 4.200567 4.254124 10 N 9.342615 14.568553 11.588062 11.711908 11.630088 11 C 7.250564 5.492237 4.849950 4.597108 5.172502 12 C 5.554083 5.617525 4.975141 3.037353 3.741421 13 C 4.264573 5.827214 2.987556 2.349867 3.198245 14 C 3.326492 4.910863 2.855860 1.407161 1.950886 15 C 4.523664 3.618360 2.364504 2.464068 2.521217 16 C 5.022246 2.345568 3.633080 2.789800 2.478411 17 C 6.304752 1.345116 4.093995 4.176330 3.809762 18 C 7.042000 2.371811 3.628602 5.064722 4.816941 19 C 6.703632 3.619430 2.369729 4.885522 4.834912 20 C 5.542010 4.073364 1.369666 3.766661 3.879416 21 C 2.808364 5.802058 2.874791 2.392750 2.691668 22 C 1.770105 6.636968 4.186315 2.862429 2.981478 23 C 1.685264 8.363214 6.605406 4.425797 4.362037 24 C 2.559453 8.503739 6.070783 4.893062 4.869744 25 C 3.989779 9.726089 7.075640 6.352208 6.305532 26 C 4.676637 10.798952 8.428709 7.295610 7.216958 27 C 6.055011 11.973073 9.444216 8.636008 8.549743 28 C 6.760189 12.181061 9.300177 9.128511 9.058545 29 C 6.312922 11.247863 8.097674 8.401608 8.358818 30 C 5.005224 9.993349 6.895052 7.018644 6.991478 31 C 8.184074 13.488741 10.544811 10.553117 10.475890 32 H 8.295451 5.783962 5.422857 5.614477 6.127969 33 H 4.990962 6.002274 5.571163 2.733099 3.434550 34 H 4.731164 2.553424 4.533040 2.446659 1.973586 35 H 8.027855 2.591522 4.539851 6.106523 5.794808 36 H 3.757429 6.093232 2.206012 3.374624 3.655305 37 H 2.418717 9.128044 7.673261 5.197583 5.088215 38 H 4.386793 10.834843 8.812290 7.137307 7.045709 39 H 6.740953 12.827987 10.469964 9.418174 9.316393 40 H 7.148604 11.606155 8.231755 9.035143 9.004388 41 H 4.959883 9.326454 5.955517 6.591382 6.595032 42 H 4.927623 6.229460 2.322716 3.301778 4.062596 43 H 3.914556 6.720373 3.882152 2.526491 3.471411 6 7 8 9 10 6 N 0.000000 7 N 2.261547 0.000000 8 N 2.187913 1.350424 0.000000 9 N 8.007515 6.933651 6.031879 0.000000 10 N 15.560155 14.361193 13.530774 7.600314 0.000000 11 C 1.358506 1.319807 2.079642 8.009391 15.521283 12 C 1.319534 2.205968 1.346234 6.794326 14.314481 13 C 3.592261 2.429201 1.440064 4.676176 12.112822 14 C 4.339359 3.387334 2.478271 3.777761 11.369612 15 C 4.483756 3.303889 2.947823 4.636048 12.048871 16 C 4.464186 3.851504 3.561330 5.558898 12.887240 17 C 5.173842 4.474254 4.550485 6.592825 13.664128 18 C 5.877957 4.696414 5.041913 6.833304 13.638474 19 C 5.858828 4.228956 4.605228 6.128793 12.883921 20 C 5.190480 3.493676 3.580964 5.035908 12.106132 21 C 5.766423 4.600172 3.768067 2.378619 9.927163 22 C 6.738965 5.838981 4.850130 1.340553 8.896814 23 C 8.457030 7.968405 6.811854 2.304438 7.768343 24 C 8.866820 8.019303 7.001215 1.338521 6.855364 25 C 10.289289 9.327861 8.364814 2.436382 5.384811 26 C 11.280188 10.489560 9.445953 3.714879 4.829028 27 C 12.599840 11.712442 10.713994 4.856200 3.506327 28 C 13.011297 11.899670 11.017774 5.057362 2.591659 29 C 12.169565 10.895269 10.112685 4.214199 3.508853 30 C 10.800578 9.573825 8.762165 2.829836 4.829924 31 C 14.415447 13.251363 12.400014 6.455345 1.161977 32 H 2.151123 2.098859 3.121943 8.957996 16.436711 33 H 2.150417 3.232317 2.133041 6.583147 14.005691 34 H 4.279317 4.212062 3.687288 5.767636 13.116660 35 H 6.716661 5.600707 6.055431 7.749826 14.293285 36 H 6.272672 4.753460 4.177559 2.555347 9.724790 37 H 9.174346 8.866191 7.657768 3.341267 7.706102 38 H 11.122793 10.545792 9.416681 4.073763 5.628069 39 H 13.394944 12.615478 11.569019 5.819595 3.487728 40 H 12.671071 11.243865 10.567142 4.853000 3.491544 41 H 10.210086 8.830911 8.125043 2.467297 5.649243 42 H 4.204112 2.494560 2.050822 4.781115 11.987035 43 H 3.978350 3.228798 2.077044 4.570669 11.833047 11 12 13 14 15 11 C 0.000000 12 C 2.087243 0.000000 13 C 3.464212 2.516963 0.000000 14 C 4.318035 3.259449 1.547454 0.000000 15 C 4.176423 3.769535 2.560424 1.564017 0.000000 16 C 4.338933 3.967601 3.593631 2.565749 1.398126 17 C 4.838369 4.970182 4.736014 3.836139 2.398466 18 C 5.237144 5.728252 5.117428 4.364681 2.800679 19 C 5.067701 5.565375 4.441548 3.858792 2.422356 20 C 4.527470 4.649606 3.162499 2.587053 1.395502 21 C 5.669471 4.640989 2.495921 1.476448 2.422766 22 C 6.830308 5.518907 3.573341 2.566974 3.607035 23 C 8.817658 7.173932 5.632581 4.726670 5.830248 24 C 9.020609 7.603587 5.682263 4.788536 5.748929 25 C 10.384322 9.028670 7.001598 6.157918 7.024174 26 C 11.488643 9.992255 8.116402 7.290058 8.232538 27 C 12.755315 11.315656 9.352660 8.550085 9.428584 28 C 13.023365 11.758898 9.615032 8.834970 9.581352 29 C 12.066834 10.959236 8.700604 7.933298 8.571600 30 C 10.723645 9.589513 7.360107 6.560152 7.240908 31 C 14.397183 13.166907 10.987506 10.229621 10.935388 32 H 1.081680 3.131436 4.451674 5.275605 4.929228 33 H 3.147750 1.080307 2.846878 3.368140 4.164026 34 H 4.484385 3.738728 3.831068 2.795405 2.180708 35 H 6.033628 6.691104 6.193782 5.448772 3.885168 36 H 5.948386 5.249212 2.898073 2.194142 2.666885 37 H 9.643308 7.891359 6.544542 5.672379 6.791914 38 H 11.458076 9.823577 8.156302 7.335037 8.370834 39 H 13.620940 12.098103 10.231240 9.436929 10.360454 40 H 12.460349 11.502733 9.155922 8.428871 8.944416 41 H 10.022037 9.050515 6.728762 5.950314 6.505402 42 H 3.742281 3.332298 1.087950 2.176261 2.830982 43 H 4.104175 2.767617 1.092834 2.152118 3.492822 16 17 18 19 20 16 C 0.000000 17 C 1.386675 0.000000 18 C 2.432461 1.396683 0.000000 19 C 2.793302 2.389762 1.381603 0.000000 20 C 2.397125 2.728328 2.376374 1.367582 0.000000 21 C 3.540309 4.671715 4.970977 4.259863 2.989321 22 C 4.478276 5.645020 6.064098 5.467435 4.280333 23 C 6.412301 7.597975 8.195840 7.764427 6.645853 24 C 6.523409 7.601263 7.966893 7.367956 6.290086 25 C 7.828058 8.815549 9.060743 8.402395 7.403813 26 C 8.947584 9.971470 10.310715 9.721888 8.714399 27 C 10.172823 11.133047 11.381100 10.749233 9.799139 28 C 10.411343 11.269624 11.346629 10.622078 9.754544 29 C 9.473484 10.267412 10.229276 9.433687 8.608602 30 C 8.148280 9.000125 9.030263 8.252090 7.357818 31 C 11.770950 12.580819 12.596463 11.853026 11.038414 32 H 4.994402 5.233728 5.485122 5.387323 5.084567 33 H 4.294946 5.441326 6.346667 6.234891 5.235218 34 H 1.083630 2.128852 3.398222 3.875390 3.399195 35 H 3.396852 2.140517 1.089768 2.175644 3.381736 36 H 3.942662 4.854065 4.841662 3.893109 2.683596 37 H 7.267963 8.458580 9.135652 8.776227 7.673802 38 H 8.991140 10.084197 10.561995 10.060848 9.009580 39 H 11.053778 12.038274 12.347055 11.757667 10.796115 40 H 9.891163 10.586908 10.408037 9.548890 8.815729 41 H 7.484360 8.267689 8.183514 7.331685 6.476917 42 H 4.064244 5.019398 5.103115 4.179979 2.924514 43 H 4.457156 5.692670 6.159158 5.492082 4.178036 21 22 23 24 25 21 C 0.000000 22 C 1.382678 0.000000 23 C 3.791161 2.424066 0.000000 24 C 3.528123 2.223130 1.402541 0.000000 25 C 4.805973 3.604326 2.553254 1.470804 0.000000 26 C 6.022831 4.728427 3.019037 2.507103 1.400912 27 C 7.221036 5.985558 4.403434 3.775851 2.420531 28 C 7.415396 6.329892 5.215869 4.263737 2.793154 29 C 6.472086 5.547533 4.968860 3.755868 2.420906 30 C 5.106310 4.163613 3.793787 2.477535 1.401548 31 C 8.795221 7.743861 6.620208 5.693397 4.222835 32 H 6.597198 7.809731 9.854930 10.012812 11.356973 33 H 4.651395 5.281604 6.623911 7.226728 8.671828 34 H 3.872052 4.585771 6.221952 6.564038 7.932762 35 H 6.002732 7.051932 9.128571 8.866426 9.897070 36 H 1.085260 2.090388 4.459522 3.869321 4.926686 37 H 4.837706 3.487105 1.081662 2.237606 2.941256 38 H 6.205624 4.843573 2.713775 2.746011 2.166827 39 H 8.156242 6.874669 5.057900 4.652455 3.404356 40 H 6.953800 6.189846 5.914506 4.624211 3.405231 41 H 4.476119 3.774515 4.067491 2.667175 2.148737 42 H 2.697063 3.897576 6.105193 5.913496 7.107799 43 H 2.775126 3.498843 5.229009 5.401684 6.715624 26 27 28 29 30 26 C 0.000000 27 C 1.385534 0.000000 28 C 2.409532 1.400822 0.000000 29 C 2.791309 2.428608 1.401450 0.000000 30 C 2.417225 2.790464 2.408927 1.384705 0.000000 31 C 3.715710 2.449740 1.429682 2.451674 3.716031 32 H 12.493199 13.743459 13.962739 12.962213 11.633249 33 H 9.521424 10.872984 11.432379 10.743031 9.374264 34 H 8.936683 10.217268 10.596627 9.772676 8.427893 35 H 11.142718 12.165996 12.077391 10.943545 9.800589 36 H 6.252916 7.324694 7.313483 6.222170 4.923397 37 H 2.885941 4.218810 5.266449 5.305225 4.316294 38 H 1.084619 2.129364 3.385027 3.875803 3.408016 39 H 2.147601 1.084374 2.157810 3.410476 3.874823 40 H 3.875829 3.410375 2.158267 1.084536 2.147604 41 H 3.396078 3.874564 3.395586 2.146118 1.084167 42 H 8.308223 9.458644 9.570455 8.554038 7.267730 43 H 7.720693 8.971264 9.332049 8.525521 7.201279 31 32 33 34 35 31 C 0.000000 32 H 15.322626 0.000000 33 H 12.851018 4.163737 0.000000 34 H 11.982985 5.212785 3.839986 0.000000 35 H 13.282878 6.134448 7.331456 4.262538 0.000000 36 H 8.630676 6.781583 5.429519 4.510881 5.820346 37 H 6.598031 10.696097 7.235660 6.967816 10.051996 38 H 4.577187 12.492758 9.248951 8.850383 11.423459 39 H 2.671642 14.628426 11.589457 11.029717 13.133114 40 H 2.674197 13.305343 11.373541 10.290986 11.063391 41 H 4.594838 10.885648 8.947098 7.878769 8.940647 42 H 10.893537 4.584359 3.830715 4.535601 6.142034 43 H 10.706353 5.131670 2.761854 4.513245 7.242728 36 37 38 39 40 36 H 0.000000 37 H 5.538122 0.000000 38 H 6.607896 2.214613 0.000000 39 H 8.325793 4.661439 2.451862 0.000000 40 H 6.546272 6.330460 4.960286 4.304919 0.000000 41 H 4.114384 4.799909 4.301748 4.958934 2.479370 42 H 2.672108 7.080823 8.478232 10.390358 8.893627 43 H 3.317973 6.059679 7.678732 9.791416 9.059206 41 42 43 41 H 0.000000 42 H 6.530633 0.000000 43 H 6.691409 1.782846 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169580 0.0584909 0.0553821 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.4922563442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.001257 -0.000860 0.000581 Rot= 1.000000 0.000016 -0.000007 -0.000050 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1778 1274. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2582 1761. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09856028 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 0.000016222 0.000018385 -0.000022414 2 9 -0.000007901 0.000007222 0.000000414 3 9 -0.000009563 -0.000009398 -0.000003663 4 8 0.000052731 0.000072670 -0.000017063 5 1 -0.000042903 -0.000008774 0.000011716 6 7 -0.000013651 0.000008354 -0.000005077 7 7 -0.000016401 0.000019857 0.000019262 8 7 0.000002922 0.000017155 -0.000023206 9 7 -0.000013859 0.000002421 0.000015520 10 7 -0.000000083 -0.000006331 -0.000022998 11 6 0.000008431 -0.000042566 0.000024257 12 6 0.000011484 0.000004568 0.000000835 13 6 -0.000001692 0.000020378 -0.000013120 14 6 0.000025575 -0.000132945 0.000038468 15 6 -0.000028177 0.000081438 -0.000012069 16 6 -0.000016168 -0.000032959 0.000002638 17 6 0.000019484 0.000018103 0.000016484 18 6 0.000001101 -0.000021993 -0.000001882 19 6 -0.000027196 -0.000002148 -0.000036096 20 6 0.000029009 -0.000022885 0.000042748 21 6 0.000001278 0.000033340 -0.000030788 22 6 -0.000013399 -0.000027970 0.000004090 23 6 -0.000007187 -0.000006176 0.000031413 24 6 0.000003984 0.000006698 -0.000018449 25 6 0.000008968 -0.000002946 -0.000006115 26 6 -0.000009180 0.000017744 0.000012901 27 6 0.000007499 0.000003985 -0.000025455 28 6 -0.000004478 0.000004485 -0.000008561 29 6 0.000002381 -0.000022603 0.000000640 30 6 0.000006840 0.000004083 0.000004037 31 6 0.000008501 0.000011043 0.000039946 32 1 -0.000001955 0.000001302 -0.000001108 33 1 -0.000002097 -0.000011680 -0.000009078 34 1 -0.000002258 -0.000001304 -0.000017220 35 1 -0.000001273 0.000008262 0.000001440 36 1 0.000007796 0.000002173 0.000003788 37 1 0.000004817 -0.000003220 0.000000922 38 1 -0.000000785 -0.000008229 -0.000002897 39 1 0.000000695 -0.000002489 0.000007882 40 1 -0.000000441 0.000006373 0.000003842 41 1 0.000001757 0.000000095 -0.000002672 42 1 -0.000005399 0.000008414 -0.000001491 43 1 0.000004573 -0.000011933 -0.000001821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132945 RMS 0.000022147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064418 RMS 0.000010352 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= -1.37D-07 DEPred=-1.49D-07 R= 9.17D-01 Trust test= 9.17D-01 RLast= 4.16D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00169 0.00247 0.00871 0.01156 0.01199 Eigenvalues --- 0.01325 0.01483 0.01569 0.01723 0.01760 Eigenvalues --- 0.01796 0.01832 0.02013 0.02039 0.02071 Eigenvalues --- 0.02074 0.02081 0.02138 0.02144 0.02178 Eigenvalues --- 0.02181 0.02184 0.02208 0.02215 0.02237 Eigenvalues --- 0.02257 0.02294 0.02338 0.02364 0.02384 Eigenvalues --- 0.02507 0.02516 0.02556 0.03345 0.04484 Eigenvalues --- 0.05510 0.05950 0.06631 0.06959 0.07523 Eigenvalues --- 0.07939 0.08428 0.09422 0.12287 0.13044 Eigenvalues --- 0.15734 0.15885 0.15992 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16054 0.16230 Eigenvalues --- 0.16384 0.17584 0.20606 0.22037 0.22181 Eigenvalues --- 0.22919 0.23148 0.23561 0.23680 0.23732 Eigenvalues --- 0.23852 0.24174 0.24425 0.24908 0.24981 Eigenvalues --- 0.25014 0.25207 0.25254 0.25856 0.25934 Eigenvalues --- 0.27563 0.28071 0.31601 0.32704 0.34361 Eigenvalues --- 0.34478 0.34940 0.35092 0.35220 0.35321 Eigenvalues --- 0.35372 0.35444 0.35517 0.35540 0.35704 Eigenvalues --- 0.35795 0.35899 0.36228 0.36679 0.38435 Eigenvalues --- 0.40043 0.41084 0.41741 0.42098 0.42469 Eigenvalues --- 0.43754 0.44472 0.44786 0.45602 0.45856 Eigenvalues --- 0.46681 0.46762 0.47105 0.47263 0.48655 Eigenvalues --- 0.49423 0.49827 0.51758 0.52328 0.52511 Eigenvalues --- 0.53980 0.54260 0.55106 0.55858 0.57413 Eigenvalues --- 0.60627 0.68573 1.27028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.32939516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58870 -0.19287 -0.24965 -0.19605 -0.01337 RFO-DIIS coefs: 0.05635 0.00243 -0.00298 0.00744 Iteration 1 RMS(Cart)= 0.00208497 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34501 -0.00002 -0.00017 0.00004 -0.00013 3.34488 R2 3.18469 0.00002 -0.00019 0.00014 -0.00005 3.18464 R3 2.54190 -0.00000 0.00008 -0.00005 0.00004 2.54194 R4 2.58829 -0.00001 -0.00001 -0.00005 -0.00006 2.58824 R5 1.82617 0.00004 -0.00006 0.00008 0.00002 1.82618 R6 2.65915 -0.00006 -0.00009 -0.00003 -0.00012 2.65903 R7 2.56721 -0.00002 0.00001 -0.00003 -0.00002 2.56719 R8 2.49356 -0.00002 0.00012 -0.00008 0.00005 2.49360 R9 2.55193 -0.00002 0.00004 -0.00004 -0.00001 2.55192 R10 2.49407 0.00001 0.00001 0.00000 0.00001 2.49408 R11 2.54401 0.00001 -0.00010 0.00006 -0.00004 2.54397 R12 2.72133 -0.00001 0.00009 -0.00006 0.00003 2.72136 R13 2.53328 0.00001 0.00003 -0.00002 0.00001 2.53329 R14 2.52944 -0.00001 -0.00000 -0.00000 -0.00001 2.52943 R15 2.19582 -0.00002 0.00001 -0.00002 -0.00001 2.19581 R16 2.04408 0.00000 0.00002 -0.00001 0.00001 2.04409 R17 2.04148 0.00001 0.00000 0.00001 0.00001 2.04150 R18 2.92426 -0.00000 -0.00000 -0.00003 -0.00003 2.92424 R19 2.05593 0.00001 -0.00000 0.00002 0.00002 2.05595 R20 2.06516 0.00001 0.00000 0.00001 0.00002 2.06517 R21 2.95556 0.00004 -0.00009 0.00015 0.00006 2.95562 R22 2.79008 -0.00001 -0.00009 0.00003 -0.00007 2.79002 R23 2.64208 0.00003 0.00000 0.00005 0.00005 2.64212 R24 2.63712 -0.00003 0.00003 -0.00003 -0.00000 2.63711 R25 2.62044 -0.00000 -0.00001 0.00000 -0.00001 2.62043 R26 2.04776 0.00000 0.00001 0.00000 0.00002 2.04778 R27 2.63935 -0.00002 -0.00006 0.00001 -0.00005 2.63930 R28 2.61085 -0.00002 0.00011 -0.00009 0.00002 2.61087 R29 2.05936 0.00000 0.00001 0.00000 0.00001 2.05938 R30 2.58436 0.00003 0.00008 -0.00001 0.00007 2.58443 R31 2.61288 0.00001 -0.00001 0.00003 0.00003 2.61291 R32 2.05084 0.00000 0.00002 -0.00000 0.00002 2.05086 R33 2.65042 0.00000 0.00009 -0.00004 0.00005 2.65047 R34 2.04405 0.00000 0.00001 -0.00000 0.00001 2.04406 R35 2.77942 -0.00000 -0.00005 0.00002 -0.00003 2.77939 R36 2.64734 -0.00000 -0.00001 0.00000 -0.00001 2.64733 R37 2.64854 0.00000 -0.00005 0.00003 -0.00002 2.64852 R38 2.61828 -0.00001 0.00005 -0.00004 0.00001 2.61829 R39 2.04963 0.00001 -0.00002 0.00002 0.00000 2.04964 R40 2.64717 -0.00000 -0.00004 0.00001 -0.00002 2.64715 R41 2.04917 0.00001 -0.00001 0.00002 0.00001 2.04918 R42 2.64836 -0.00001 -0.00001 -0.00001 -0.00002 2.64834 R43 2.70171 0.00001 0.00003 0.00001 0.00004 2.70175 R44 2.61671 0.00000 0.00004 -0.00002 0.00002 2.61674 R45 2.04948 0.00001 -0.00002 0.00002 0.00000 2.04948 R46 2.04878 0.00000 0.00001 0.00000 0.00001 2.04878 A1 1.55449 0.00000 0.00003 -0.00001 0.00002 1.55451 A2 1.90496 -0.00000 0.00005 -0.00001 0.00003 1.90499 A3 1.78722 -0.00001 0.00007 -0.00007 -0.00000 1.78721 A4 1.78547 -0.00002 0.00011 -0.00013 -0.00002 1.78546 A5 1.91598 0.00001 -0.00003 0.00006 0.00003 1.91601 A6 2.11197 -0.00001 0.00012 -0.00008 0.00004 2.11201 A7 2.25443 -0.00001 -0.00009 0.00002 -0.00007 2.25436 A8 1.95754 -0.00000 -0.00001 -0.00000 -0.00001 1.95754 A9 2.01073 0.00002 -0.00013 0.00014 0.00001 2.01074 A10 2.15127 -0.00001 0.00004 -0.00006 -0.00002 2.15125 A11 2.12117 -0.00001 0.00009 -0.00008 0.00001 2.12118 A12 1.92535 -0.00000 -0.00002 0.00000 -0.00002 1.92534 A13 2.21669 -0.00001 0.00008 -0.00008 -0.00001 2.21669 A14 2.14114 0.00001 -0.00006 0.00008 0.00003 2.14116 A15 1.95570 -0.00000 -0.00001 -0.00003 -0.00004 1.95567 A16 1.87831 0.00000 -0.00007 0.00006 -0.00000 1.87830 A17 1.90958 -0.00001 -0.00002 -0.00004 -0.00006 1.90952 A18 1.92184 -0.00000 0.00010 -0.00004 0.00006 1.92189 A19 1.88419 0.00000 0.00006 -0.00001 0.00004 1.88424 A20 1.91420 0.00000 -0.00007 0.00007 0.00000 1.91420 A21 1.83735 -0.00000 0.00002 0.00006 0.00008 1.83743 A22 1.95391 0.00001 0.00003 0.00005 0.00007 1.95398 A23 1.95702 0.00001 -0.00004 0.00016 0.00013 1.95715 A24 1.93297 0.00000 0.00008 -0.00009 -0.00002 1.93295 A25 1.94143 0.00001 0.00002 0.00001 0.00003 1.94147 A26 1.84347 -0.00003 -0.00010 -0.00019 -0.00029 1.84318 A27 2.09320 0.00001 0.00001 0.00004 0.00005 2.09325 A28 2.12555 -0.00002 0.00010 -0.00013 -0.00003 2.12552 A29 2.06299 0.00001 -0.00009 0.00007 -0.00002 2.06297 A30 2.07552 -0.00002 0.00002 -0.00005 -0.00002 2.07549 A31 2.13740 0.00002 0.00009 0.00007 0.00016 2.13756 A32 2.06855 -0.00001 -0.00010 -0.00004 -0.00014 2.06842 A33 2.06500 0.00000 -0.00003 0.00002 -0.00001 2.06499 A34 2.09032 -0.00002 0.00005 -0.00006 -0.00001 2.09031 A35 2.12645 0.00001 -0.00002 0.00004 0.00002 2.12648 A36 2.07114 -0.00000 0.00014 -0.00009 0.00005 2.07119 A37 2.06484 0.00001 -0.00011 0.00010 -0.00001 2.06483 A38 2.14555 -0.00001 -0.00003 -0.00001 -0.00004 2.14551 A39 2.08786 0.00000 -0.00026 0.00017 -0.00009 2.08777 A40 2.05145 -0.00000 -0.00008 0.00004 -0.00004 2.05141 A41 2.09323 0.00001 -0.00010 0.00009 -0.00001 2.09322 A42 2.13780 -0.00001 0.00018 -0.00013 0.00005 2.13785 A43 2.22905 0.00000 0.00000 0.00005 0.00005 2.22910 A44 2.04263 0.00000 0.00003 -0.00002 0.00001 2.04263 A45 2.01147 -0.00000 -0.00003 -0.00003 -0.00006 2.01141 A46 1.96731 0.00000 0.00002 0.00000 0.00002 1.96734 A47 2.19022 0.00000 -0.00001 0.00004 0.00003 2.19025 A48 2.12437 -0.00001 -0.00000 -0.00004 -0.00004 2.12433 A49 1.94854 -0.00001 0.00004 -0.00005 -0.00001 1.94854 A50 2.09985 0.00000 -0.00011 0.00004 -0.00007 2.09978 A51 2.23476 0.00001 0.00006 0.00001 0.00008 2.23483 A52 1.99683 0.00001 -0.00009 0.00006 -0.00003 1.99680 A53 2.09802 -0.00001 0.00001 -0.00005 -0.00004 2.09798 A54 2.18828 0.00000 0.00008 -0.00000 0.00008 2.18835 A55 2.12244 0.00000 -0.00000 0.00001 0.00001 2.12245 A56 2.08022 0.00000 -0.00001 0.00001 0.00000 2.08022 A57 2.08052 -0.00001 0.00001 -0.00002 -0.00001 2.08051 A58 2.10505 0.00000 -0.00001 0.00002 0.00000 2.10505 A59 2.10841 -0.00000 0.00004 -0.00002 0.00002 2.10843 A60 2.06972 -0.00000 -0.00003 0.00000 -0.00002 2.06969 A61 2.08933 0.00001 -0.00001 0.00002 0.00001 2.08934 A62 2.09985 -0.00000 -0.00001 0.00001 -0.00001 2.09985 A63 2.09400 -0.00001 0.00002 -0.00002 -0.00000 2.09400 A64 2.09692 -0.00001 0.00002 -0.00003 -0.00001 2.09691 A65 2.09215 0.00000 -0.00000 0.00001 0.00001 2.09216 A66 2.09411 0.00000 -0.00002 0.00002 -0.00000 2.09411 A67 2.08871 0.00001 -0.00002 0.00003 0.00000 2.08871 A68 2.09360 -0.00001 0.00002 -0.00003 -0.00000 2.09360 A69 2.10087 -0.00000 0.00000 0.00000 0.00000 2.10087 A70 2.10583 -0.00000 0.00001 -0.00001 0.00001 2.10584 A71 2.07844 -0.00000 0.00003 -0.00002 0.00002 2.07845 A72 2.09892 0.00000 -0.00005 0.00002 -0.00002 2.09890 A73 3.14124 0.00000 -0.00004 0.00007 0.00002 3.14127 A74 3.14159 -0.00002 0.00024 -0.00034 -0.00010 3.14149 D1 -0.00574 0.00000 0.00012 -0.00002 0.00010 -0.00564 D2 3.08197 0.00000 0.00033 -0.00003 0.00029 3.08226 D3 0.00023 -0.00000 -0.00004 0.00002 -0.00001 0.00022 D4 3.13372 0.00000 0.00014 0.00003 0.00018 3.13389 D5 -2.86588 -0.00000 0.00132 -0.00042 0.00090 -2.86498 D6 -0.76451 -0.00000 0.00144 -0.00047 0.00097 -0.76354 D7 1.30391 -0.00002 0.00131 -0.00057 0.00074 1.30464 D8 0.00254 -0.00001 0.00005 -0.00019 -0.00014 0.00240 D9 3.13671 -0.00000 -0.00003 -0.00001 -0.00003 3.13668 D10 -0.00536 0.00001 -0.00004 0.00014 0.00010 -0.00526 D11 3.13729 -0.00000 0.00003 -0.00002 0.00001 3.13730 D12 -0.00459 -0.00000 0.00001 -0.00006 -0.00005 -0.00464 D13 -3.10682 -0.00000 0.00009 -0.00005 0.00005 -3.10677 D14 0.00125 0.00001 -0.00003 0.00016 0.00012 0.00137 D15 -3.13306 -0.00000 0.00004 -0.00003 0.00001 -3.13304 D16 0.00661 -0.00000 0.00002 -0.00006 -0.00003 0.00658 D17 -3.13599 0.00000 -0.00004 0.00010 0.00005 -3.13593 D18 3.10468 -0.00000 -0.00007 -0.00007 -0.00014 3.10454 D19 -0.03791 0.00000 -0.00014 0.00008 -0.00005 -0.03797 D20 1.78217 -0.00000 -0.00005 -0.00000 -0.00005 1.78212 D21 -0.33307 0.00000 -0.00012 0.00003 -0.00010 -0.33316 D22 -2.41189 -0.00000 0.00001 -0.00007 -0.00006 -2.41195 D23 -1.31164 -0.00000 0.00006 0.00001 0.00007 -1.31157 D24 2.85631 0.00000 -0.00002 0.00004 0.00002 2.85633 D25 0.77748 -0.00000 0.00011 -0.00005 0.00006 0.77754 D26 0.00985 -0.00000 -0.00017 0.00001 -0.00015 0.00970 D27 -3.08016 -0.00000 -0.00037 0.00002 -0.00035 -3.08051 D28 -0.00985 0.00000 0.00014 0.00001 0.00015 -0.00970 D29 -3.14099 0.00000 0.00005 0.00000 0.00005 -3.14093 D30 1.14684 -0.00001 0.00003 -0.00015 -0.00012 1.14672 D31 -0.96827 -0.00001 -0.00005 -0.00019 -0.00025 -0.96852 D32 -3.01279 0.00001 0.00001 0.00009 0.00010 -3.01269 D33 -3.04640 -0.00000 0.00001 -0.00012 -0.00011 -3.04651 D34 1.12168 -0.00001 -0.00007 -0.00016 -0.00024 1.12144 D35 -0.92284 0.00001 -0.00001 0.00012 0.00011 -0.92273 D36 -0.95708 -0.00000 0.00002 -0.00007 -0.00005 -0.95713 D37 -3.07219 -0.00001 -0.00006 -0.00011 -0.00017 -3.07236 D38 1.16648 0.00002 -0.00000 0.00017 0.00017 1.16665 D39 -0.04561 -0.00000 0.00067 -0.00036 0.00031 -0.04530 D40 -3.12838 -0.00000 0.00035 -0.00008 0.00027 -3.12811 D41 1.99913 -0.00000 0.00076 -0.00031 0.00044 1.99958 D42 -1.08364 -0.00000 0.00044 -0.00003 0.00041 -1.08323 D43 -2.18023 -0.00001 0.00076 -0.00046 0.00030 -2.17993 D44 1.02018 -0.00001 0.00045 -0.00018 0.00027 1.02045 D45 0.09768 -0.00000 -0.00098 -0.00002 -0.00099 0.09669 D46 -3.03384 0.00000 -0.00078 0.00011 -0.00066 -3.03450 D47 -1.95460 -0.00001 -0.00099 -0.00021 -0.00120 -1.95580 D48 1.19706 -0.00001 -0.00079 -0.00008 -0.00087 1.19620 D49 2.23030 -0.00000 -0.00103 0.00001 -0.00102 2.22928 D50 -0.90122 0.00000 -0.00083 0.00014 -0.00069 -0.90191 D51 -3.10784 0.00000 -0.00030 0.00023 -0.00007 -3.10791 D52 -0.03002 -0.00000 -0.00001 -0.00007 -0.00008 -0.03010 D53 -0.02297 0.00000 0.00001 -0.00005 -0.00004 -0.02302 D54 3.05485 -0.00000 0.00030 -0.00035 -0.00005 3.05480 D55 0.05805 -0.00000 0.00031 -0.00008 0.00023 0.05827 D56 -3.12396 -0.00001 0.00058 -0.00039 0.00019 -3.12377 D57 -3.02571 -0.00000 -0.00000 0.00019 0.00019 -3.02552 D58 0.07547 -0.00000 0.00027 -0.00011 0.00016 0.07563 D59 3.13921 0.00000 -0.00030 0.00016 -0.00014 3.13906 D60 -0.05956 0.00000 -0.00021 0.00011 -0.00010 -0.05966 D61 0.05885 0.00001 -0.00059 0.00045 -0.00015 0.05870 D62 -3.13992 0.00001 -0.00050 0.00040 -0.00010 -3.14002 D63 -3.10797 -0.00000 0.00026 -0.00008 0.00018 -3.10779 D64 0.09361 -0.00000 0.00034 -0.00009 0.00025 0.09386 D65 0.09161 -0.00000 0.00016 -0.00003 0.00013 0.09174 D66 -2.99000 -0.00000 0.00024 -0.00004 0.00020 -2.98980 D67 -0.03929 -0.00000 0.00010 -0.00012 -0.00002 -0.03931 D68 3.03938 -0.00000 0.00001 -0.00010 -0.00009 3.03929 D69 3.05636 0.00000 -0.00005 -0.00012 -0.00017 3.05619 D70 -0.04389 0.00000 -0.00032 0.00020 -0.00013 -0.04402 D71 0.08223 0.00001 -0.00005 0.00036 0.00030 0.08253 D72 -3.11780 0.00001 0.00018 0.00034 0.00052 -3.11728 D73 -3.06929 0.00000 -0.00025 0.00023 -0.00002 -3.06931 D74 0.01387 0.00001 -0.00002 0.00022 0.00019 0.01407 D75 0.00539 0.00000 -0.00005 -0.00002 -0.00007 0.00532 D76 3.13590 0.00000 0.00005 -0.00002 0.00003 3.13593 D77 -3.12731 -0.00000 -0.00025 -0.00003 -0.00028 -3.12759 D78 0.00320 -0.00000 -0.00015 -0.00003 -0.00018 0.00301 D79 -3.06979 -0.00001 -0.00176 -0.00048 -0.00224 -3.07203 D80 0.07173 -0.00001 -0.00173 -0.00042 -0.00214 0.06958 D81 0.08348 -0.00001 -0.00186 -0.00048 -0.00234 0.08114 D82 -3.05819 -0.00001 -0.00183 -0.00042 -0.00225 -3.06044 D83 -3.13871 0.00000 -0.00003 0.00004 0.00001 -3.13871 D84 0.00901 -0.00000 -0.00018 0.00000 -0.00018 0.00884 D85 0.00295 -0.00000 -0.00006 -0.00002 -0.00009 0.00287 D86 -3.13251 -0.00000 -0.00021 -0.00006 -0.00027 -3.13278 D87 3.13903 -0.00000 0.00002 -0.00003 -0.00001 3.13901 D88 -0.00131 -0.00000 0.00003 -0.00005 -0.00002 -0.00133 D89 -0.00264 0.00000 0.00005 0.00003 0.00008 -0.00256 D90 3.14021 0.00000 0.00006 0.00001 0.00007 3.14028 D91 -0.00109 0.00000 0.00003 0.00001 0.00004 -0.00106 D92 -3.14067 -0.00000 -0.00003 0.00000 -0.00003 -3.14070 D93 3.13450 0.00000 0.00018 0.00004 0.00022 3.13472 D94 -0.00508 0.00000 0.00012 0.00003 0.00015 -0.00492 D95 -0.00112 0.00000 0.00001 0.00001 0.00002 -0.00110 D96 3.14123 0.00000 -0.00002 0.00000 -0.00001 3.14122 D97 3.13847 0.00000 0.00007 0.00001 0.00008 3.13855 D98 -0.00236 0.00000 0.00004 0.00001 0.00005 -0.00232 D99 0.00143 -0.00000 -0.00002 -0.00001 -0.00003 0.00140 D100 -3.14098 -0.00000 -0.00001 -0.00001 -0.00002 -3.14100 D101 -3.14092 -0.00000 0.00001 0.00000 0.00001 -3.14092 D102 -0.00015 -0.00000 0.00003 -0.00001 0.00002 -0.00013 D103 0.00047 -0.00000 -0.00001 -0.00001 -0.00002 0.00045 D104 3.14079 0.00000 -0.00002 0.00000 -0.00002 3.14078 D105 -3.14030 -0.00000 -0.00003 -0.00001 -0.00003 -3.14034 D106 0.00002 -0.00000 -0.00004 0.00001 -0.00003 -0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.011918 0.000006 NO RMS Displacement 0.002085 0.000004 NO Predicted change in Energy=-1.056972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190607 5.353147 7.721278 2 9 0 -0.347979 7.419399 1.479797 3 9 0 2.968075 10.152663 4.812275 4 8 0 2.736864 5.924541 5.047572 5 1 0 1.790853 5.736938 4.986365 6 7 0 5.148699 6.090721 1.618278 7 7 0 4.906749 8.150629 2.519861 8 7 0 4.749004 7.197107 3.463018 9 7 0 1.887859 7.723474 8.747407 10 7 0 -0.109185 9.155598 15.939406 11 6 0 5.144690 7.436862 1.435506 12 6 0 4.891503 5.979072 2.907704 13 6 0 4.424026 7.544611 4.822232 14 6 0 2.926567 7.315841 5.138222 15 6 0 2.021761 8.096363 4.129087 16 6 0 1.199579 7.394704 3.242229 17 6 0 0.436444 8.106747 2.329280 18 6 0 0.413569 9.503175 2.318460 19 6 0 1.257943 10.186585 3.172177 20 6 0 2.057132 9.488218 4.034714 21 6 0 2.575661 7.839344 6.473364 22 6 0 2.210229 7.118586 7.595328 23 6 0 1.752976 5.501147 9.341957 24 6 0 1.638333 6.845184 9.726168 25 6 0 1.266042 7.318589 11.067997 26 6 0 1.078869 6.429673 12.134456 27 6 0 0.724909 6.898021 13.389478 28 6 0 0.553771 8.273136 13.594513 29 6 0 0.741052 9.171322 12.535163 30 6 0 1.094372 8.692573 11.284800 31 6 0 0.188104 8.760148 14.888018 32 1 0 5.328393 7.906098 0.478369 33 1 0 4.800710 5.064730 3.475870 34 1 0 1.178359 6.312049 3.201227 35 1 0 -0.311388 10.003159 1.676537 36 1 0 2.594050 8.916906 6.601165 37 1 0 1.589977 4.618868 9.946129 38 1 0 1.212901 5.362083 11.997746 39 1 0 0.582068 6.205697 14.211768 40 1 0 0.608280 10.235391 12.697488 41 1 0 1.240910 9.378896 10.458415 42 1 0 4.680707 8.592219 4.964664 43 1 0 5.010956 6.925782 5.505510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047688 0.000000 3 F 5.665873 5.438047 0.000000 4 O 2.788116 4.947714 4.240971 0.000000 5 H 2.790492 4.438615 4.573268 0.966373 0.000000 6 N 6.822092 5.656680 5.608575 4.195787 4.769099 7 N 6.500621 5.406348 3.608568 4.006644 4.649555 8 N 5.298902 5.473738 3.705066 2.859885 3.633639 9 N 2.600586 7.609835 4.749009 4.200684 4.254547 10 N 9.342661 14.565429 11.587783 11.712035 11.630412 11 C 7.251166 5.492875 4.849309 4.596929 5.171708 12 C 5.554919 5.618330 4.974518 3.037183 3.740788 13 C 4.265577 5.827485 2.986943 2.349876 3.198159 14 C 3.326557 4.910952 2.855788 1.407097 1.950857 15 C 4.523005 3.618382 2.364450 2.464101 2.520938 16 C 5.021153 2.345573 3.633037 2.789962 2.477863 17 C 6.303415 1.345135 4.093921 4.176489 3.809268 18 C 7.040671 2.371800 3.628560 5.064817 4.816552 19 C 6.702708 3.619456 2.369730 4.885625 4.834731 20 C 5.541424 4.073349 1.369636 3.766658 3.879259 21 C 2.808333 5.801702 2.874831 2.392768 2.692062 22 C 1.770034 6.635860 4.186328 2.862542 2.981864 23 C 1.685237 8.361057 6.605383 4.425951 4.362134 24 C 2.559447 8.501635 6.070748 4.893221 4.870031 25 C 3.989776 9.723621 7.075517 6.352338 6.305814 26 C 4.676645 10.795240 8.428765 7.295754 7.216786 27 C 6.055030 11.969270 9.444199 8.636146 8.549658 28 C 6.760211 12.178192 9.299956 9.128635 9.058856 29 C 6.312935 11.246170 8.097262 8.401718 8.359510 30 C 5.005216 9.991969 6.894651 7.018745 6.992220 31 C 8.184121 13.485747 10.544569 10.553256 10.476227 32 H 8.295963 5.784542 5.422260 5.614287 6.127110 33 H 4.991925 6.003146 5.570600 2.732944 3.434049 34 H 4.730222 2.553282 4.533086 2.447058 1.972973 35 H 8.026300 2.591499 4.539832 6.106623 5.794396 36 H 3.757366 6.093149 2.206154 3.374655 3.655803 37 H 2.418653 9.125647 7.673233 5.197691 5.088191 38 H 4.386817 10.830335 8.812565 7.137488 7.045140 39 H 6.740971 12.823461 10.470054 9.418316 9.316059 40 H 7.148617 11.605207 8.231164 9.035236 9.005330 41 H 4.959889 9.326296 5.954890 6.591484 6.596183 42 H 4.928601 6.229566 2.321921 3.301803 4.062555 43 H 3.916271 6.720730 3.881585 2.526596 3.471588 6 7 8 9 10 6 N 0.000000 7 N 2.261551 0.000000 8 N 2.187901 1.350420 0.000000 9 N 8.007712 6.933866 6.032245 0.000000 10 N 15.560641 14.361538 13.531369 7.600264 0.000000 11 C 1.358498 1.319812 2.079628 8.009556 15.521610 12 C 1.319558 2.205973 1.346213 6.794627 14.315114 13 C 3.592251 2.429237 1.440080 4.676659 12.113499 14 C 4.339217 3.387301 2.478242 3.777736 11.369524 15 C 4.483805 3.303893 2.947908 4.635283 12.047678 16 C 4.464655 3.851798 3.561771 5.557770 12.885338 17 C 5.174479 4.474581 4.550931 6.591347 13.661381 18 C 5.878483 4.696660 5.042218 6.831707 13.635405 19 C 5.859069 4.228997 4.605330 6.127552 12.881541 20 C 5.190370 3.493457 3.580810 5.035122 12.104762 21 C 5.766288 4.600115 3.768033 2.378606 9.927078 22 C 6.739158 5.839238 4.850519 1.340559 8.896783 23 C 8.457763 7.969130 6.812811 2.304435 7.768461 24 C 8.867343 8.019826 7.001941 1.338518 6.855374 25 C 10.289795 9.328326 8.365494 2.436334 5.384838 26 C 11.281330 10.490700 9.447364 3.714900 4.829057 27 C 12.600905 11.713471 10.715288 4.856197 3.506352 28 C 13.011783 11.900056 11.018394 5.057307 2.591675 29 C 12.169463 10.895005 10.112617 4.214086 3.508850 30 C 10.800410 9.573509 8.762022 2.829689 4.829938 31 C 14.415941 13.251733 12.400626 6.455305 1.161972 32 H 2.151111 2.098873 3.121937 8.958104 16.436915 33 H 2.150442 3.232332 2.133042 6.583519 14.006499 34 H 4.279990 4.212544 3.688003 5.766769 13.115058 35 H 6.717375 5.601073 6.055825 7.747958 14.289461 36 H 6.272378 4.753189 4.177260 2.555258 9.724567 37 H 9.175182 8.867005 7.658818 3.341294 7.706390 38 H 11.124513 10.547550 9.418754 4.073873 5.628086 39 H 13.396393 12.616906 11.570734 5.819620 3.487762 40 H 12.670540 11.243094 10.566560 4.852853 3.491525 41 H 10.209356 8.829930 8.124193 2.467086 5.649237 42 H 4.204142 2.494626 2.050840 4.781617 11.987720 43 H 3.978300 3.228810 2.077020 4.571646 11.834446 11 12 13 14 15 11 C 0.000000 12 C 2.087252 0.000000 13 C 3.464228 2.516916 0.000000 14 C 4.317965 3.259316 1.547439 0.000000 15 C 4.176482 3.769631 2.560421 1.564046 0.000000 16 C 4.339346 3.968152 3.593876 2.565833 1.398151 17 C 4.838921 4.970827 4.736202 3.836196 2.398467 18 C 5.237630 5.728735 5.117481 4.364705 2.800674 19 C 5.067919 5.565597 4.441485 3.858861 2.422421 20 C 4.527356 4.649507 3.162275 2.587058 1.395500 21 C 5.669384 4.640870 2.495908 1.476412 2.422498 22 C 6.830503 5.519198 3.573858 2.566986 3.606438 23 C 8.818315 7.174844 5.633664 4.726713 5.829357 24 C 9.021070 7.604257 5.683122 4.788561 5.748024 25 C 10.384737 9.029322 7.002395 6.157887 7.023141 26 C 11.489685 9.993607 8.117991 7.290169 8.231210 27 C 12.756263 11.316915 9.354104 8.550151 9.427231 28 C 13.023722 11.759530 9.615744 8.834898 9.580215 29 C 12.066597 10.959228 8.700563 7.933096 8.570756 30 C 10.723361 9.589423 7.359973 6.559935 7.240148 31 C 14.397531 13.167546 10.988204 10.229551 10.934235 32 H 1.081685 3.131449 4.451707 5.275548 4.929276 33 H 3.147763 1.080313 2.846821 3.367986 4.164138 34 H 4.484947 3.739581 3.831608 2.795672 2.180831 35 H 6.034299 6.691721 6.193868 5.448789 3.885159 36 H 5.948136 5.248887 2.897691 2.194123 2.666828 37 H 9.644054 7.892380 6.545696 5.672399 6.790978 38 H 11.459694 9.825562 8.158601 7.335318 8.369369 39 H 13.622267 12.099771 10.233119 9.437072 10.358947 40 H 12.459655 11.502266 9.155319 8.428566 8.943761 41 H 10.021172 9.049800 6.727808 5.949965 6.504999 42 H 3.742337 3.332275 1.087959 2.176297 2.830911 43 H 4.104147 2.767513 1.092843 2.152144 3.492862 16 17 18 19 20 16 C 0.000000 17 C 1.386670 0.000000 18 C 2.432449 1.396658 0.000000 19 C 2.793369 2.389783 1.381612 0.000000 20 C 2.397130 2.728296 2.376353 1.367621 0.000000 21 C 3.539992 4.671315 4.970534 4.259549 2.989092 22 C 4.477402 5.643938 6.062969 5.466601 4.279786 23 C 6.410811 7.596055 8.193885 7.763026 6.645004 24 C 6.521959 7.599344 7.964867 7.366441 6.289171 25 C 7.826420 8.813319 9.058340 8.400561 7.402714 26 C 8.945253 9.968287 10.307415 9.719510 8.713066 27 C 10.170480 11.129789 11.377662 10.746721 9.797732 28 C 10.409538 11.267072 11.343809 10.619897 9.753270 29 C 9.472340 10.265775 10.227335 9.432043 8.607562 30 C 8.147299 8.998744 9.028611 8.250665 7.356881 31 C 11.769109 12.578176 12.593518 11.850747 11.037099 32 H 4.994753 5.234243 5.485626 5.387558 5.084471 33 H 4.295522 5.441998 6.347156 6.235128 5.235147 34 H 1.083639 2.128771 3.398156 3.875462 3.399263 35 H 3.396830 2.140493 1.089776 2.175635 3.381723 36 H 3.942600 4.853928 4.841463 3.892970 2.683532 37 H 7.266358 8.456496 9.133550 8.774745 7.672916 38 H 8.988371 10.080441 10.558227 10.058256 9.008196 39 H 11.051056 12.034480 12.343116 11.754864 10.794591 40 H 9.890453 10.585858 10.406645 9.547564 8.814822 41 H 7.484121 8.267307 8.182836 7.330888 6.476273 42 H 4.064367 5.019432 5.103009 4.179751 2.924169 43 H 4.457458 5.692915 6.159239 5.492029 4.177846 21 22 23 24 25 21 C 0.000000 22 C 1.382692 0.000000 23 C 3.791148 2.424026 0.000000 24 C 3.528126 2.223127 1.402568 0.000000 25 C 4.805927 3.604292 2.553314 1.470788 0.000000 26 C 6.022916 4.728452 3.019044 2.507089 1.400907 27 C 7.221080 5.985566 4.403476 3.775840 2.420532 28 C 7.415320 6.329854 5.215960 4.263731 2.793165 29 C 6.471890 5.547447 4.968977 3.755859 2.420911 30 C 5.106088 4.163505 3.793889 2.477513 1.401537 31 C 8.795153 7.743839 6.620325 5.693412 4.222867 32 H 6.597117 7.809881 9.855486 10.013185 11.357292 33 H 4.651268 5.281936 6.624962 7.227508 8.672609 34 H 3.871946 4.585126 6.220636 6.562825 7.931385 35 H 6.002225 7.050632 9.126247 8.864016 9.894176 36 H 1.085270 2.090368 4.459457 3.869247 4.926542 37 H 4.837679 3.487057 1.081670 2.237679 2.941431 38 H 6.205863 4.843681 2.713712 2.746024 2.166835 39 H 8.156354 6.874704 5.057912 4.652445 3.404357 40 H 6.953513 6.189729 5.914641 4.624202 3.405235 41 H 4.475759 3.774368 4.067632 2.667176 2.148740 42 H 2.697075 3.898109 6.106311 5.914397 7.108639 43 H 2.775248 3.499798 5.230903 5.403244 6.717138 26 27 28 29 30 26 C 0.000000 27 C 1.385539 0.000000 28 C 2.409532 1.400810 0.000000 29 C 2.791294 2.428582 1.401440 0.000000 30 C 2.417203 2.790446 2.408931 1.384718 0.000000 31 C 3.715734 2.449755 1.429703 2.451682 3.716055 32 H 12.494105 13.744272 13.962985 12.961897 11.632903 33 H 9.522934 10.874407 11.433166 10.743170 9.374304 34 H 8.934557 10.215157 10.595110 9.771849 8.427224 35 H 11.138702 12.161775 12.073923 10.941176 9.798598 36 H 6.252952 7.324669 7.313282 6.221789 4.922987 37 H 2.886004 4.218949 5.266697 5.305526 4.316565 38 H 1.084621 2.129356 3.385017 3.875792 3.408006 39 H 2.147604 1.084378 2.157801 3.410456 3.874809 40 H 3.875816 3.410351 2.158257 1.084537 2.147617 41 H 3.396069 3.874549 3.395581 2.146118 1.084170 42 H 8.309979 9.460240 9.571191 8.553870 7.267461 43 H 7.723364 8.973735 9.333479 8.525875 7.201484 31 32 33 34 35 31 C 0.000000 32 H 15.322858 0.000000 33 H 12.851823 4.163753 0.000000 34 H 11.981439 5.213227 3.840919 0.000000 35 H 13.279224 6.135178 7.332068 4.262431 0.000000 36 H 8.630474 6.781371 5.429187 4.510991 5.820092 37 H 6.598311 10.696734 7.236840 6.966348 10.049475 38 H 4.577196 12.494213 9.251117 8.847733 11.418862 39 H 2.671655 14.629601 11.591301 11.027188 13.128252 40 H 2.674194 13.304583 11.373233 10.290606 11.061694 41 H 4.594848 10.884759 8.946516 7.878848 8.939839 42 H 10.894248 4.584442 3.830677 4.536003 6.141950 43 H 10.707766 5.131660 2.761731 4.513889 7.242834 36 37 38 39 40 36 H 0.000000 37 H 5.538058 0.000000 38 H 6.608134 2.214427 0.000000 39 H 8.325864 4.661500 2.451842 0.000000 40 H 6.545750 6.330800 4.960276 4.304900 0.000000 41 H 4.113734 4.800224 4.301757 4.958923 2.479365 42 H 2.671646 7.082029 8.480785 10.392462 8.892763 43 H 3.317601 6.061687 7.682416 9.794514 9.058787 41 42 43 41 H 0.000000 42 H 6.529347 0.000000 43 H 6.690463 1.782861 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169137 0.0584963 0.0553901 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5277339901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.002298 -0.001404 0.000878 Rot= 1.000000 0.000025 -0.000007 -0.000086 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3364 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2841 1372. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09856041 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 0.000018692 0.000002757 -0.000035421 2 9 -0.000003623 0.000013186 0.000014163 3 9 -0.000005278 0.000008171 0.000008968 4 8 0.000029447 0.000048912 -0.000016693 5 1 -0.000028977 -0.000007519 0.000016341 6 7 0.000002205 0.000002444 0.000015635 7 7 -0.000002892 0.000017254 0.000019325 8 7 -0.000006354 0.000022862 -0.000001744 9 7 -0.000013806 -0.000005335 0.000004211 10 7 0.000001154 -0.000003532 -0.000013050 11 6 -0.000009046 -0.000039945 0.000015612 12 6 0.000006580 -0.000003532 -0.000031356 13 6 0.000018147 0.000014252 -0.000020017 14 6 0.000046798 -0.000091011 0.000022233 15 6 -0.000038369 0.000063764 -0.000023593 16 6 -0.000020385 -0.000029664 0.000007925 17 6 0.000019523 -0.000012574 0.000001877 18 6 -0.000000879 0.000012032 0.000000083 19 6 -0.000013074 -0.000022634 -0.000021897 20 6 0.000005578 -0.000012438 0.000015086 21 6 -0.000011665 0.000031992 -0.000008595 22 6 -0.000012446 -0.000001484 0.000000649 23 6 -0.000012248 0.000003642 0.000051534 24 6 0.000010604 -0.000009828 -0.000031416 25 6 0.000006324 -0.000011972 0.000000069 26 6 -0.000010955 0.000013942 0.000022491 27 6 0.000009457 -0.000010737 -0.000025769 28 6 -0.000006064 0.000013516 0.000007967 29 6 0.000005583 -0.000019755 -0.000011832 30 6 0.000002112 0.000021446 0.000014304 31 6 0.000007365 0.000003063 0.000015892 32 1 -0.000002993 0.000001228 0.000002523 33 1 -0.000000846 -0.000006101 -0.000011494 34 1 0.000004616 0.000000853 -0.000010499 35 1 0.000001984 0.000005285 0.000002435 36 1 0.000008309 -0.000003032 -0.000001337 37 1 0.000004958 0.000002245 0.000000531 38 1 -0.000000747 -0.000002592 -0.000000816 39 1 0.000001114 -0.000000963 0.000005641 40 1 0.000000070 0.000005147 0.000002724 41 1 0.000001540 -0.000002805 -0.000000738 42 1 -0.000009335 -0.000002217 -0.000000212 43 1 -0.000002177 -0.000008323 -0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091011 RMS 0.000018301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041742 RMS 0.000009151 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= -1.25D-07 DEPred=-1.06D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.51D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00128 0.00256 0.00848 0.01110 0.01179 Eigenvalues --- 0.01207 0.01487 0.01564 0.01724 0.01759 Eigenvalues --- 0.01796 0.01836 0.02013 0.02039 0.02074 Eigenvalues --- 0.02075 0.02085 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02185 0.02208 0.02215 0.02239 Eigenvalues --- 0.02259 0.02296 0.02318 0.02367 0.02441 Eigenvalues --- 0.02512 0.02531 0.02558 0.03618 0.04463 Eigenvalues --- 0.05508 0.06091 0.06560 0.06814 0.07425 Eigenvalues --- 0.08292 0.08424 0.09471 0.12394 0.12984 Eigenvalues --- 0.15770 0.15949 0.15989 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16052 0.16065 0.16134 Eigenvalues --- 0.16432 0.17595 0.20664 0.22044 0.22119 Eigenvalues --- 0.22612 0.23002 0.23573 0.23673 0.23764 Eigenvalues --- 0.23909 0.24093 0.24731 0.24929 0.24990 Eigenvalues --- 0.25036 0.25082 0.25342 0.25868 0.26036 Eigenvalues --- 0.27776 0.28108 0.31550 0.32677 0.34348 Eigenvalues --- 0.34621 0.34945 0.35027 0.35293 0.35322 Eigenvalues --- 0.35372 0.35401 0.35446 0.35522 0.35754 Eigenvalues --- 0.35805 0.35875 0.36492 0.37568 0.38520 Eigenvalues --- 0.40303 0.41221 0.41478 0.41918 0.42467 Eigenvalues --- 0.43716 0.44279 0.44593 0.45551 0.46154 Eigenvalues --- 0.46680 0.46810 0.47054 0.47369 0.48820 Eigenvalues --- 0.49248 0.50299 0.51676 0.52345 0.53927 Eigenvalues --- 0.53978 0.54380 0.54788 0.56328 0.57722 Eigenvalues --- 0.60930 0.71252 1.26851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.60888591D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.31832 -0.66288 -0.62210 -0.21508 0.18174 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00357021 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000656 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 3.34488 -0.00000 -0.00024 0.00006 -0.00018 3.34470 R2 3.18464 0.00004 -0.00011 0.00014 0.00003 3.18467 R3 2.54194 -0.00001 0.00008 -0.00006 0.00002 2.54196 R4 2.58824 0.00001 -0.00008 -0.00003 -0.00011 2.58812 R5 1.82618 0.00003 0.00003 0.00001 0.00004 1.82622 R6 2.65903 -0.00004 -0.00025 0.00002 -0.00023 2.65880 R7 2.56719 -0.00002 -0.00003 -0.00002 -0.00004 2.56714 R8 2.49360 -0.00003 0.00010 -0.00005 0.00005 2.49365 R9 2.55192 -0.00002 -0.00001 -0.00001 -0.00002 2.55191 R10 2.49408 0.00001 0.00002 0.00001 0.00003 2.49411 R11 2.54397 0.00003 -0.00008 0.00005 -0.00003 2.54394 R12 2.72136 -0.00001 0.00006 -0.00002 0.00004 2.72140 R13 2.53329 -0.00000 0.00003 -0.00003 -0.00000 2.53328 R14 2.52943 -0.00001 -0.00002 0.00004 0.00002 2.52945 R15 2.19581 -0.00001 -0.00002 0.00000 -0.00001 2.19580 R16 2.04409 -0.00000 0.00002 -0.00001 0.00001 2.04410 R17 2.04150 -0.00000 0.00003 -0.00002 0.00001 2.04151 R18 2.92424 0.00000 -0.00004 0.00001 -0.00004 2.92420 R19 2.05595 -0.00000 0.00003 -0.00002 0.00001 2.05595 R20 2.06517 0.00000 0.00004 -0.00001 0.00003 2.06520 R21 2.95562 0.00004 0.00008 0.00013 0.00022 2.95583 R22 2.79002 0.00000 -0.00010 -0.00001 -0.00011 2.78991 R23 2.64212 0.00001 0.00008 -0.00002 0.00007 2.64219 R24 2.63711 -0.00001 -0.00001 -0.00000 -0.00001 2.63710 R25 2.62043 -0.00001 -0.00002 -0.00001 -0.00002 2.62041 R26 2.04778 -0.00000 0.00003 -0.00001 0.00002 2.04780 R27 2.63930 0.00000 -0.00010 0.00007 -0.00003 2.63927 R28 2.61087 -0.00002 0.00005 -0.00008 -0.00003 2.61083 R29 2.05938 -0.00000 0.00003 -0.00002 0.00001 2.05939 R30 2.58443 0.00000 0.00015 -0.00007 0.00008 2.58451 R31 2.61291 0.00001 0.00006 0.00001 0.00007 2.61298 R32 2.05086 -0.00000 0.00003 -0.00002 0.00002 2.05088 R33 2.65047 -0.00001 0.00011 -0.00008 0.00002 2.65049 R34 2.04406 -0.00000 0.00003 -0.00002 0.00001 2.04407 R35 2.77939 0.00001 -0.00007 0.00006 -0.00001 2.77938 R36 2.64733 0.00000 -0.00002 0.00002 -0.00000 2.64733 R37 2.64852 0.00001 -0.00005 0.00003 -0.00001 2.64851 R38 2.61829 -0.00002 0.00002 -0.00003 -0.00001 2.61828 R39 2.04964 0.00000 0.00001 -0.00001 0.00000 2.04964 R40 2.64715 0.00001 -0.00005 0.00002 -0.00002 2.64712 R41 2.04918 0.00000 0.00001 0.00000 0.00002 2.04919 R42 2.64834 -0.00000 -0.00004 0.00001 -0.00003 2.64831 R43 2.70175 0.00000 0.00008 -0.00003 0.00004 2.70179 R44 2.61674 -0.00001 0.00005 -0.00003 0.00002 2.61676 R45 2.04948 0.00001 0.00000 0.00000 0.00001 2.04949 R46 2.04878 -0.00000 0.00001 -0.00001 0.00000 2.04879 A1 1.55451 -0.00000 0.00005 -0.00001 0.00004 1.55456 A2 1.90499 0.00000 0.00005 0.00000 0.00006 1.90505 A3 1.78721 -0.00001 0.00001 -0.00002 -0.00001 1.78721 A4 1.78546 -0.00002 -0.00002 0.00001 -0.00001 1.78545 A5 1.91601 0.00000 0.00006 -0.00004 0.00002 1.91603 A6 2.11201 -0.00001 0.00008 -0.00004 0.00004 2.11205 A7 2.25436 0.00001 -0.00014 0.00008 -0.00006 2.25429 A8 1.95754 0.00001 -0.00001 0.00002 0.00001 1.95755 A9 2.01074 0.00002 -0.00001 0.00001 0.00001 2.01075 A10 2.15125 -0.00001 -0.00002 0.00001 -0.00001 2.15124 A11 2.12118 -0.00001 0.00002 -0.00002 0.00000 2.12118 A12 1.92534 0.00000 -0.00005 0.00004 -0.00001 1.92533 A13 2.21669 -0.00001 -0.00000 -0.00005 -0.00005 2.21664 A14 2.14116 0.00001 0.00005 0.00001 0.00006 2.14122 A15 1.95567 0.00000 -0.00007 0.00005 -0.00001 1.95565 A16 1.87830 0.00000 -0.00001 -0.00000 -0.00001 1.87829 A17 1.90952 -0.00000 -0.00013 0.00007 -0.00007 1.90945 A18 1.92189 -0.00001 0.00010 -0.00006 0.00004 1.92193 A19 1.88424 -0.00000 0.00010 -0.00006 0.00004 1.88427 A20 1.91420 0.00000 0.00001 0.00001 0.00001 1.91421 A21 1.83743 -0.00001 0.00011 0.00004 0.00014 1.83758 A22 1.95398 0.00000 0.00006 -0.00003 0.00003 1.95402 A23 1.95715 0.00001 0.00032 -0.00012 0.00020 1.95735 A24 1.93295 0.00001 -0.00004 0.00005 0.00001 1.93296 A25 1.94147 0.00001 0.00004 0.00014 0.00017 1.94164 A26 1.84318 -0.00003 -0.00047 -0.00007 -0.00054 1.84264 A27 2.09325 -0.00001 0.00004 -0.00007 -0.00003 2.09322 A28 2.12552 -0.00000 0.00000 0.00000 0.00000 2.12552 A29 2.06297 0.00001 -0.00004 0.00007 0.00003 2.06301 A30 2.07549 -0.00002 -0.00005 0.00000 -0.00005 2.07545 A31 2.13756 0.00001 0.00027 -0.00006 0.00021 2.13777 A32 2.06842 0.00000 -0.00021 0.00005 -0.00017 2.06825 A33 2.06499 0.00000 -0.00002 0.00001 -0.00001 2.06498 A34 2.09031 -0.00001 -0.00002 -0.00001 -0.00003 2.09028 A35 2.12648 0.00001 0.00005 -0.00002 0.00003 2.12651 A36 2.07119 -0.00000 0.00011 -0.00010 0.00001 2.07120 A37 2.06483 0.00001 -0.00004 0.00007 0.00003 2.06486 A38 2.14551 -0.00001 -0.00008 0.00002 -0.00006 2.14545 A39 2.08777 0.00001 -0.00020 0.00020 -0.00000 2.08777 A40 2.05141 0.00001 -0.00006 0.00010 0.00004 2.05145 A41 2.09322 -0.00000 -0.00005 0.00006 0.00001 2.09323 A42 2.13785 -0.00001 0.00011 -0.00015 -0.00004 2.13781 A43 2.22910 -0.00001 0.00015 -0.00009 0.00006 2.22916 A44 2.04263 0.00000 -0.00001 0.00002 0.00001 2.04265 A45 2.01141 0.00001 -0.00015 0.00007 -0.00008 2.01133 A46 1.96734 -0.00000 0.00004 -0.00002 0.00002 1.96735 A47 2.19025 -0.00000 0.00009 -0.00006 0.00003 2.19028 A48 2.12433 0.00001 -0.00010 0.00007 -0.00004 2.12429 A49 1.94854 -0.00001 -0.00001 -0.00003 -0.00004 1.94850 A50 2.09978 0.00001 -0.00012 0.00003 -0.00009 2.09969 A51 2.23483 0.00001 0.00013 0.00000 0.00014 2.23497 A52 1.99680 0.00001 -0.00006 0.00003 -0.00003 1.99678 A53 2.09798 -0.00001 -0.00007 -0.00001 -0.00008 2.09789 A54 2.18835 -0.00000 0.00013 -0.00002 0.00011 2.18846 A55 2.12245 0.00001 0.00001 0.00003 0.00004 2.12249 A56 2.08022 -0.00000 0.00000 -0.00000 0.00000 2.08022 A57 2.08051 -0.00001 -0.00001 -0.00003 -0.00004 2.08047 A58 2.10505 0.00001 -0.00000 0.00002 0.00002 2.10507 A59 2.10843 -0.00000 0.00003 -0.00001 0.00002 2.10845 A60 2.06969 -0.00000 -0.00003 -0.00001 -0.00004 2.06965 A61 2.08934 0.00000 0.00002 -0.00000 0.00002 2.08936 A62 2.09985 0.00000 -0.00001 0.00001 -0.00000 2.09984 A63 2.09400 -0.00000 -0.00000 -0.00001 -0.00001 2.09398 A64 2.09691 -0.00001 -0.00002 -0.00001 -0.00003 2.09688 A65 2.09216 0.00000 0.00002 -0.00000 0.00002 2.09218 A66 2.09411 0.00000 -0.00001 0.00001 0.00001 2.09412 A67 2.08871 0.00001 0.00000 0.00002 0.00002 2.08873 A68 2.09360 -0.00000 -0.00001 -0.00001 -0.00002 2.09358 A69 2.10087 -0.00000 0.00000 -0.00001 -0.00000 2.10087 A70 2.10584 -0.00000 0.00001 0.00000 0.00001 2.10585 A71 2.07845 -0.00000 0.00003 -0.00002 0.00001 2.07846 A72 2.09890 0.00000 -0.00004 0.00002 -0.00002 2.09887 A73 3.14127 0.00000 0.00005 -0.00002 0.00003 3.14130 A74 3.14149 -0.00001 0.00018 -0.00014 0.00003 3.14152 D1 -0.00564 0.00000 -0.00013 0.00024 0.00010 -0.00554 D2 3.08226 0.00000 0.00029 0.00004 0.00033 3.08259 D3 0.00022 -0.00000 0.00030 -0.00027 0.00002 0.00024 D4 3.13389 0.00000 0.00038 -0.00002 0.00035 3.13425 D5 -2.86498 -0.00001 0.00152 -0.00063 0.00088 -2.86410 D6 -0.76354 0.00000 0.00157 -0.00057 0.00101 -0.76253 D7 1.30464 -0.00002 0.00122 -0.00075 0.00047 1.30512 D8 0.00240 0.00000 0.00021 -0.00017 0.00004 0.00243 D9 3.13668 0.00000 -0.00008 0.00008 -0.00000 3.13667 D10 -0.00526 -0.00000 -0.00009 0.00003 -0.00006 -0.00533 D11 3.13730 -0.00000 -0.00013 0.00009 -0.00004 3.13726 D12 -0.00464 0.00000 0.00015 -0.00020 -0.00005 -0.00469 D13 -3.10677 -0.00000 0.00026 -0.00020 0.00007 -3.10671 D14 0.00137 -0.00000 -0.00023 0.00023 0.00001 0.00138 D15 -3.13304 -0.00000 0.00006 -0.00002 0.00004 -3.13300 D16 0.00658 0.00000 -0.00004 0.00011 0.00007 0.00665 D17 -3.13593 0.00000 -0.00000 0.00005 0.00005 -3.13588 D18 3.10454 0.00000 -0.00015 0.00010 -0.00005 3.10449 D19 -0.03797 0.00000 -0.00012 0.00005 -0.00007 -0.03804 D20 1.78212 -0.00000 -0.00004 -0.00006 -0.00010 1.78202 D21 -0.33316 0.00000 -0.00012 -0.00001 -0.00013 -0.33329 D22 -2.41195 -0.00000 -0.00005 -0.00006 -0.00011 -2.41206 D23 -1.31157 -0.00000 0.00008 -0.00005 0.00003 -1.31153 D24 2.85633 0.00000 0.00001 -0.00001 0.00000 2.85634 D25 0.77754 -0.00000 0.00008 -0.00005 0.00003 0.77757 D26 0.00970 -0.00000 -0.00008 -0.00013 -0.00021 0.00949 D27 -3.08051 0.00000 -0.00049 0.00007 -0.00042 -3.08093 D28 -0.00970 -0.00000 0.00032 -0.00009 0.00023 -0.00948 D29 -3.14093 0.00000 0.00006 0.00000 0.00006 -3.14087 D30 1.14672 -0.00000 -0.00019 0.00033 0.00014 1.14685 D31 -0.96852 -0.00001 -0.00031 0.00031 0.00000 -0.96852 D32 -3.01269 0.00001 0.00028 0.00028 0.00056 -3.01213 D33 -3.04651 -0.00000 -0.00018 0.00032 0.00014 -3.04637 D34 1.12144 -0.00001 -0.00030 0.00030 0.00001 1.12145 D35 -0.92273 0.00001 0.00029 0.00027 0.00057 -0.92216 D36 -0.95713 0.00000 -0.00006 0.00026 0.00020 -0.95693 D37 -3.07236 -0.00001 -0.00017 0.00024 0.00007 -3.07230 D38 1.16665 0.00001 0.00042 0.00021 0.00063 1.16728 D39 -0.04530 -0.00001 0.00060 -0.00015 0.00044 -0.04485 D40 -3.12811 -0.00001 0.00048 -0.00017 0.00031 -3.12779 D41 1.99958 -0.00001 0.00074 -0.00009 0.00065 2.00023 D42 -1.08323 -0.00001 0.00063 -0.00011 0.00052 -1.08271 D43 -2.17993 0.00000 0.00048 0.00006 0.00054 -2.17939 D44 1.02045 -0.00000 0.00036 0.00004 0.00041 1.02086 D45 0.09669 -0.00000 -0.00163 0.00012 -0.00151 0.09518 D46 -3.03450 0.00000 -0.00109 0.00016 -0.00093 -3.03543 D47 -1.95580 -0.00000 -0.00199 0.00006 -0.00193 -1.95773 D48 1.19620 -0.00000 -0.00146 0.00011 -0.00135 1.19484 D49 2.22928 -0.00001 -0.00168 -0.00003 -0.00171 2.22758 D50 -0.90191 -0.00000 -0.00114 0.00002 -0.00113 -0.90303 D51 -3.10791 0.00000 -0.00014 0.00009 -0.00005 -3.10796 D52 -0.03010 -0.00000 -0.00012 -0.00008 -0.00020 -0.03030 D53 -0.02302 0.00000 -0.00003 0.00010 0.00007 -0.02294 D54 3.05480 -0.00000 -0.00001 -0.00006 -0.00007 3.05472 D55 0.05827 -0.00001 0.00038 -0.00028 0.00010 0.05837 D56 -3.12377 -0.00001 0.00032 -0.00008 0.00024 -3.12352 D57 -3.02552 -0.00001 0.00026 -0.00029 -0.00003 -3.02555 D58 0.07563 -0.00001 0.00020 -0.00009 0.00012 0.07574 D59 3.13906 0.00000 -0.00033 0.00024 -0.00009 3.13897 D60 -0.05966 -0.00000 -0.00015 -0.00007 -0.00022 -0.05988 D61 0.05870 0.00001 -0.00036 0.00040 0.00004 0.05874 D62 -3.14002 0.00001 -0.00019 0.00009 -0.00009 -3.14011 D63 -3.10779 -0.00001 0.00035 -0.00031 0.00004 -3.10775 D64 0.09386 -0.00000 0.00047 -0.00020 0.00027 0.09412 D65 0.09174 -0.00000 0.00017 0.00000 0.00017 0.09192 D66 -2.98980 0.00000 0.00029 0.00011 0.00040 -2.98940 D67 -0.03931 0.00000 0.00001 0.00002 0.00002 -0.03928 D68 3.03929 -0.00000 -0.00012 -0.00009 -0.00021 3.03908 D69 3.05619 0.00001 -0.00026 0.00024 -0.00002 3.05617 D70 -0.04402 0.00000 -0.00020 0.00003 -0.00017 -0.04418 D71 0.08253 0.00001 0.00045 0.00031 0.00075 0.08328 D72 -3.11728 0.00001 0.00091 0.00009 0.00100 -3.11628 D73 -3.06931 0.00001 -0.00008 0.00026 0.00018 -3.06913 D74 0.01407 0.00000 0.00038 0.00004 0.00043 0.01449 D75 0.00532 0.00000 -0.00042 0.00027 -0.00015 0.00517 D76 3.13593 0.00000 -0.00014 0.00017 0.00003 3.13596 D77 -3.12759 -0.00000 -0.00051 -0.00000 -0.00051 -3.12810 D78 0.00301 -0.00000 -0.00023 -0.00010 -0.00033 0.00268 D79 -3.07203 -0.00001 -0.00361 -0.00035 -0.00396 -3.07599 D80 0.06958 -0.00001 -0.00346 -0.00035 -0.00381 0.06577 D81 0.08114 -0.00001 -0.00390 -0.00025 -0.00415 0.07699 D82 -3.06044 -0.00001 -0.00375 -0.00025 -0.00400 -3.06443 D83 -3.13871 0.00000 0.00001 0.00000 0.00001 -3.13870 D84 0.00884 -0.00000 -0.00030 -0.00001 -0.00030 0.00853 D85 0.00287 -0.00000 -0.00014 -0.00000 -0.00014 0.00273 D86 -3.13278 -0.00000 -0.00045 -0.00001 -0.00045 -3.13323 D87 3.13901 -0.00000 -0.00001 -0.00000 -0.00002 3.13900 D88 -0.00133 -0.00000 -0.00002 -0.00001 -0.00003 -0.00136 D89 -0.00256 0.00000 0.00013 -0.00000 0.00013 -0.00243 D90 3.14028 0.00000 0.00012 -0.00001 0.00011 3.14039 D91 -0.00106 0.00000 0.00006 0.00000 0.00006 -0.00099 D92 -3.14070 -0.00000 -0.00004 -0.00000 -0.00004 -3.14074 D93 3.13472 0.00000 0.00036 0.00001 0.00037 3.13509 D94 -0.00492 0.00000 0.00025 0.00001 0.00026 -0.00466 D95 -0.00110 0.00000 0.00003 -0.00000 0.00003 -0.00107 D96 3.14122 0.00000 -0.00004 0.00001 -0.00003 3.14119 D97 3.13855 0.00000 0.00014 0.00000 0.00014 3.13869 D98 -0.00232 0.00000 0.00006 0.00001 0.00008 -0.00224 D99 0.00140 -0.00000 -0.00004 -0.00000 -0.00004 0.00136 D100 -3.14100 -0.00000 -0.00003 0.00001 -0.00002 -3.14102 D101 -3.14092 -0.00000 0.00003 -0.00001 0.00002 -3.14090 D102 -0.00013 -0.00000 0.00004 -0.00000 0.00004 -0.00010 D103 0.00045 -0.00000 -0.00004 0.00000 -0.00004 0.00041 D104 3.14078 0.00000 -0.00003 0.00001 -0.00002 3.14076 D105 -3.14034 -0.00000 -0.00005 -0.00001 -0.00006 -3.14039 D106 -0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.020541 0.000006 NO RMS Displacement 0.003570 0.000004 NO Predicted change in Energy=-1.269698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192352 5.352714 7.721642 2 9 0 -0.350526 7.417277 1.484163 3 9 0 2.968645 10.152129 4.812164 4 8 0 2.739944 5.923944 5.047873 5 1 0 1.794030 5.735719 4.986737 6 7 0 5.148356 6.092653 1.616096 7 7 0 4.905701 8.152174 2.518368 8 7 0 4.749701 7.198335 3.461482 9 7 0 1.889491 7.723092 8.747431 10 7 0 -0.111854 9.157038 15.937806 11 6 0 5.143087 7.438805 1.433613 12 6 0 4.892535 5.980534 2.905780 13 6 0 4.425773 7.545236 4.821123 14 6 0 2.928811 7.315240 5.138481 15 6 0 2.022365 8.095389 4.130353 16 6 0 1.199275 7.393292 3.244629 17 6 0 0.434685 8.104988 2.332644 18 6 0 0.411055 9.501388 2.321898 19 6 0 1.256223 10.185226 3.174457 20 6 0 2.057017 9.487249 4.035886 21 6 0 2.578386 7.838707 6.473701 22 6 0 2.212400 7.118043 7.595590 23 6 0 1.753643 5.500838 9.342034 24 6 0 1.638968 6.844934 9.726072 25 6 0 1.265898 7.318655 11.067569 26 6 0 1.073063 6.429613 12.132913 27 6 0 0.718467 6.898299 13.387624 28 6 0 0.552306 8.273887 13.593495 29 6 0 0.745158 9.172187 12.535260 30 6 0 1.099084 8.693102 11.285185 31 6 0 0.185955 8.761264 14.886695 32 1 0 5.325461 7.908379 0.476381 33 1 0 4.803016 5.065969 3.473800 34 1 0 1.178377 6.310625 3.203511 35 1 0 -0.315184 10.001039 1.681154 36 1 0 2.597098 8.916261 6.601600 37 1 0 1.590414 4.618541 9.946127 38 1 0 1.202834 5.361582 11.995533 39 1 0 0.571198 6.205841 14.209030 40 1 0 0.616210 10.236635 12.698215 41 1 0 1.249884 9.379552 10.459672 42 1 0 4.681829 8.592997 4.963586 43 1 0 5.013870 6.926626 5.503621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045197 0.000000 3 F 5.665870 5.438006 0.000000 4 O 2.788404 4.947836 4.240921 0.000000 5 H 2.790171 4.437881 4.573278 0.966395 0.000000 6 N 6.823720 5.657715 5.607614 4.195951 4.768661 7 N 6.501792 5.407179 3.607424 4.006733 4.649150 8 N 5.300501 5.474491 3.704241 2.860040 3.633406 9 N 2.600511 7.606988 4.748803 4.200825 4.254595 10 N 9.342783 14.559929 11.587045 11.712228 11.630293 11 C 7.252442 5.493888 4.848188 4.597040 5.171206 12 C 5.556768 5.619156 4.973717 3.037337 3.740461 13 C 4.267122 5.827926 2.986503 2.349898 3.198101 14 C 3.326650 4.911059 2.855873 1.406977 1.950805 15 C 4.522003 3.618394 2.364422 2.464130 2.520630 16 C 5.019343 2.345570 3.633045 2.790042 2.477141 17 C 6.301246 1.345148 4.093868 4.176558 3.808604 18 C 7.038590 2.371776 3.628520 5.064856 4.816042 19 C 6.701224 3.619431 2.369719 4.885657 4.834430 20 C 5.540532 4.073370 1.369576 3.766650 3.879080 21 C 2.808299 5.801001 2.874879 2.392781 2.692366 22 C 1.769937 6.633828 4.186293 2.862697 2.981940 23 C 1.685252 8.357416 6.605336 4.426242 4.361812 24 C 2.559433 8.497925 6.070591 4.893457 4.869877 25 C 3.989796 9.719271 7.075169 6.352540 6.305642 26 C 4.676733 10.788789 8.428744 7.296025 7.215892 27 C 6.055124 11.962629 9.444006 8.636387 8.548879 28 C 6.760300 12.173119 9.299369 9.128836 9.058722 29 C 6.312976 11.243086 8.096320 8.401858 8.360002 30 C 5.005224 9.989451 6.893767 7.018883 6.992818 31 C 8.184242 13.480429 10.543910 10.553466 10.476115 32 H 8.297084 5.785641 5.421071 5.614394 6.126563 33 H 4.994191 6.003858 5.570023 2.733147 3.433881 34 H 4.728557 2.553112 4.533208 2.447383 1.972167 35 H 8.023849 2.591502 4.539778 6.106661 5.793844 36 H 3.757283 6.092915 2.206241 3.374675 3.656302 37 H 2.418611 9.121679 7.673181 5.197922 5.087740 38 H 4.386954 10.822556 8.812958 7.137852 7.043628 39 H 6.741081 12.815593 10.470055 9.418584 9.314882 40 H 7.148649 11.603376 8.229878 9.035335 9.006242 41 H 4.959887 9.325857 5.953601 6.591591 6.597471 42 H 4.929888 6.230033 2.321384 3.301797 4.062506 43 H 3.918901 6.721126 3.881356 2.526622 3.471714 6 7 8 9 10 6 N 0.000000 7 N 2.261549 0.000000 8 N 2.187901 1.350411 0.000000 9 N 8.008401 6.934181 6.033028 0.000000 10 N 15.561865 14.361996 13.532549 7.600202 0.000000 11 C 1.358475 1.319826 2.079623 8.009909 15.522189 12 C 1.319583 2.205965 1.346197 6.795563 14.316696 13 C 3.592259 2.429277 1.440102 4.677634 12.114809 14 C 4.339158 3.387262 2.478231 3.777705 11.369402 15 C 4.483778 3.303839 2.947958 4.633969 12.045660 16 C 4.465313 3.852395 3.562381 5.555718 12.882027 17 C 5.175097 4.475121 4.551446 6.588763 13.656718 18 C 5.878746 4.696896 5.042476 6.829026 13.630296 19 C 5.858869 4.228765 4.605247 6.125453 12.877573 20 C 5.189899 3.492892 3.580450 5.033783 12.102427 21 C 5.766262 4.599925 3.768043 2.378612 9.926967 22 C 6.739853 5.839647 4.851308 1.340557 8.896754 23 C 8.459576 7.970411 6.814597 2.304434 7.768661 24 C 8.868678 8.020687 7.003331 1.338529 6.855424 25 C 10.291108 9.329081 8.366835 2.436283 5.384892 26 C 11.283838 10.492654 9.449990 3.714987 4.829088 27 C 12.603248 11.715198 10.717703 4.856230 3.506389 28 C 13.013053 11.900643 11.019647 5.057250 2.591690 29 C 12.169628 10.894433 10.112661 4.213908 3.508849 30 C 10.800474 9.572880 8.761944 2.829463 4.829957 31 C 14.417202 13.252264 12.401855 6.455261 1.161965 32 H 2.151088 2.098892 3.121938 8.958264 16.437129 33 H 2.150443 3.232345 2.133067 6.584840 14.008720 34 H 4.281136 4.213510 3.689028 5.765050 13.112172 35 H 6.717885 5.601506 6.056218 7.744799 14.283060 36 H 6.271917 4.752501 4.176759 2.555181 9.724255 37 H 9.177221 8.868444 7.660748 3.341340 7.706872 38 H 11.128087 10.550606 9.422523 4.074112 5.628091 39 H 13.399447 12.619339 11.573881 5.819709 3.487806 40 H 12.669897 11.241619 10.565711 4.852611 3.491498 41 H 10.208361 8.828123 8.122874 2.466724 5.649230 42 H 4.204172 2.494701 2.050855 4.782403 11.988789 43 H 3.978247 3.228839 2.077003 4.573665 11.837230 11 12 13 14 15 11 C 0.000000 12 C 2.087248 0.000000 13 C 3.464259 2.516883 0.000000 14 C 4.317908 3.259234 1.547420 0.000000 15 C 4.176412 3.769625 2.560509 1.564160 0.000000 16 C 4.339988 3.968736 3.594261 2.565943 1.398186 17 C 4.839536 4.971339 4.736521 3.836285 2.398453 18 C 5.237884 5.728961 5.117678 4.364800 2.800654 19 C 5.067651 5.565464 4.441521 3.858984 2.422422 20 C 4.526785 4.649124 3.162123 2.587154 1.395492 21 C 5.669224 4.640922 2.495993 1.476356 2.422049 22 C 6.830942 5.520088 3.574798 2.567006 3.605438 23 C 8.819703 7.176915 5.635465 4.726831 5.827994 24 C 9.021996 7.605871 5.684649 4.788620 5.746538 25 C 10.385574 9.030940 7.003873 6.157872 7.021433 26 C 11.491674 9.996500 8.120809 7.290420 8.229030 27 C 12.758048 11.319638 9.356687 8.550312 9.424980 28 C 13.024414 11.761136 9.617130 8.834820 9.578308 29 C 12.066191 10.959666 8.700679 7.932776 8.569318 30 C 10.722905 9.589720 7.359929 6.559602 7.238876 31 C 14.398175 13.169156 10.989564 10.229464 10.932277 32 H 1.081691 3.131452 4.451752 5.275502 4.929192 33 H 3.147755 1.080319 2.846814 3.367941 4.164189 34 H 4.486006 3.740664 3.832299 2.795958 2.180994 35 H 6.034819 6.692123 6.194114 5.448864 3.885127 36 H 5.947523 5.248487 2.897217 2.194088 2.666685 37 H 9.645635 7.894652 6.547555 5.672474 6.789572 38 H 11.462748 9.829578 8.162587 7.335867 8.366982 39 H 13.624744 12.103230 10.236432 9.437372 10.356448 40 H 12.458399 11.501875 9.154506 8.428063 8.942620 41 H 10.019644 9.048951 6.726382 5.949391 6.504312 42 H 3.742409 3.332255 1.087963 2.176309 2.831014 43 H 4.104142 2.767416 1.092858 2.152166 3.492989 16 17 18 19 20 16 C 0.000000 17 C 1.386659 0.000000 18 C 2.432446 1.396642 0.000000 19 C 2.793396 2.389763 1.381594 0.000000 20 C 2.397179 2.728304 2.376373 1.367663 0.000000 21 C 3.539385 4.670622 4.969839 4.259023 2.988721 22 C 4.475830 5.642068 6.061107 5.465191 4.278875 23 C 6.408358 7.592943 8.190803 7.760794 6.643697 24 C 6.519443 7.596105 7.961553 7.363946 6.287671 25 C 7.823580 8.809549 9.054383 8.397532 7.400894 26 C 8.941264 9.962915 10.301945 9.715560 8.710864 27 C 10.166443 11.124263 11.371934 10.742526 9.795376 28 C 10.406395 11.262732 11.339119 10.616265 9.751117 29 C 9.470297 10.262976 10.224127 9.429320 8.605789 30 C 8.145557 8.996405 9.025920 8.248336 7.355314 31 C 11.765877 12.573653 12.588589 11.846926 11.034853 32 H 4.995390 5.234889 5.485891 5.387240 5.083861 33 H 4.296033 5.442443 6.347373 6.235074 5.234899 34 H 1.083649 2.128667 3.398087 3.875492 3.399382 35 H 3.396820 2.140503 1.089783 2.175591 3.381727 36 H 3.942411 4.853677 4.841179 3.892754 2.683394 37 H 7.263768 8.453174 9.130277 8.772411 7.671570 38 H 8.983662 10.074112 10.551973 10.053943 9.005928 39 H 11.046385 12.028048 12.336539 11.750174 10.792042 40 H 9.889128 10.584041 10.404357 9.545377 8.813254 41 H 7.483625 8.266659 8.181800 7.329632 6.475190 42 H 4.064762 5.019785 5.103255 4.179828 2.924031 43 H 4.457797 5.693203 6.159437 5.492121 4.177800 21 22 23 24 25 21 C 0.000000 22 C 1.382729 0.000000 23 C 3.791196 2.424020 0.000000 24 C 3.528174 2.223143 1.402580 0.000000 25 C 4.805903 3.604268 2.553396 1.470785 0.000000 26 C 6.023141 4.728564 3.019076 2.507114 1.400906 27 C 7.221219 5.985631 4.403554 3.775862 2.420545 28 C 7.415245 6.329830 5.216123 4.263766 2.793203 29 C 6.471584 5.547310 4.969159 3.755867 2.420922 30 C 5.105753 4.163339 3.794053 2.477505 1.401530 31 C 8.795073 7.743827 6.620520 5.693469 4.222927 32 H 6.596903 7.810181 9.856670 10.013887 11.357865 33 H 4.651501 5.283129 6.627514 7.229580 8.674741 34 H 3.871589 4.583829 6.218372 6.560598 7.928884 35 H 6.001410 7.048468 9.122551 8.860046 9.889378 36 H 1.085279 2.090358 4.459428 3.869203 4.926390 37 H 4.837697 3.487034 1.081675 2.237769 2.941693 38 H 6.206362 4.843952 2.713640 2.746088 2.166848 39 H 8.156616 6.874827 5.057951 4.652471 3.404371 40 H 6.953040 6.189525 5.914852 4.624208 3.405247 41 H 4.475163 3.774099 4.067839 2.667179 2.148742 42 H 2.697012 3.898848 6.107906 5.915742 7.109933 43 H 2.775704 3.501601 5.234058 5.406083 6.720008 26 27 28 29 30 26 C 0.000000 27 C 1.385535 0.000000 28 C 2.409530 1.400798 0.000000 29 C 2.791257 2.428540 1.401426 0.000000 30 C 2.417168 2.790419 2.408942 1.384729 0.000000 31 C 3.715760 2.449780 1.429725 2.451695 3.716089 32 H 12.495774 13.745722 13.963355 12.961210 11.632210 33 H 9.526400 10.877724 11.435362 10.744175 9.375124 34 H 8.930816 10.211418 10.592362 9.770249 8.425909 35 H 11.132007 12.154706 12.068118 10.937227 9.795319 36 H 6.253121 7.324722 7.313030 6.221214 4.922379 37 H 2.886115 4.219181 5.267116 5.306011 4.317004 38 H 1.084622 2.129326 3.384995 3.875756 3.407988 39 H 2.147605 1.084386 2.157790 3.410422 3.874791 40 H 3.875784 3.410313 2.158238 1.084542 2.147630 41 H 3.396048 3.874523 3.395579 2.146117 1.084171 42 H 8.312801 9.462804 9.572363 8.553543 7.266960 43 H 7.728162 8.978241 9.336313 8.526922 7.202255 31 32 33 34 35 31 C 0.000000 32 H 15.323155 0.000000 33 H 12.854051 4.163744 0.000000 34 H 11.978620 5.214246 3.841905 0.000000 35 H 13.273074 6.135762 7.332426 4.262329 0.000000 36 H 8.630204 6.780716 5.428992 4.511000 5.819701 37 H 6.598777 10.698118 7.239615 6.963893 10.045515 38 H 4.577194 12.496923 9.255735 8.843129 11.411194 39 H 2.671671 14.631723 11.595377 11.022754 13.120095 40 H 2.674188 13.303047 11.373432 10.289752 11.058871 41 H 4.594862 10.883050 8.946181 7.878788 8.938571 42 H 10.895379 4.584536 3.830675 4.536658 6.142238 43 H 10.710590 5.131673 2.761644 4.514529 7.243071 36 37 38 39 40 36 H 0.000000 37 H 5.538021 0.000000 38 H 6.608648 2.214134 0.000000 39 H 8.326082 4.661616 2.451797 0.000000 40 H 6.544923 6.331354 4.960246 4.304868 0.000000 41 H 4.112705 4.800720 4.301764 4.958906 2.479356 42 H 2.670898 7.083704 8.484912 10.395867 8.891304 43 H 3.317377 6.064914 7.688842 9.800052 9.058574 41 42 43 41 H 0.000000 42 H 6.527165 0.000000 43 H 6.689311 1.782885 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168520 0.0585041 0.0554032 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5779270173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.004279 -0.002541 0.001578 Rot= 1.000000 0.000045 -0.000012 -0.000159 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2655 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2991 859. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09856056 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.000018744 -0.000022626 -0.000033617 2 9 0.000002758 0.000015232 0.000023006 3 9 0.000014537 0.000023215 0.000018434 4 8 -0.000003472 -0.000002746 -0.000017976 5 1 0.000000093 -0.000003538 0.000019065 6 7 -0.000008776 -0.000010616 0.000034140 7 7 0.000002619 0.000017665 0.000012094 8 7 -0.000020716 0.000018027 0.000014137 9 7 -0.000009587 -0.000011391 -0.000009571 10 7 -0.000004337 0.000000997 0.000002399 11 6 -0.000004278 -0.000022490 0.000014806 12 6 0.000019332 -0.000014912 -0.000056837 13 6 0.000025675 0.000005226 -0.000024965 14 6 0.000059693 -0.000013271 -0.000004296 15 6 -0.000035285 0.000030075 -0.000020168 16 6 -0.000017287 -0.000016346 0.000003276 17 6 0.000005574 -0.000040920 -0.000012887 18 6 -0.000002894 0.000038390 0.000003554 19 6 0.000012634 -0.000025626 -0.000002470 20 6 -0.000041213 -0.000007988 -0.000016151 21 6 -0.000023859 0.000021666 0.000024891 22 6 -0.000011503 0.000031062 0.000002205 23 6 -0.000013857 0.000015299 0.000051791 24 6 0.000016474 -0.000021764 -0.000038458 25 6 0.000002455 -0.000019090 0.000007901 26 6 -0.000008524 0.000005119 0.000022179 27 6 0.000008392 -0.000023734 -0.000016908 28 6 -0.000011391 0.000019885 0.000023596 29 6 0.000006872 -0.000008869 -0.000022587 30 6 -0.000001336 0.000033661 0.000021785 31 6 0.000018233 -0.000007017 -0.000015340 32 1 -0.000004679 0.000001394 0.000006567 33 1 0.000000444 0.000000581 -0.000008909 34 1 0.000011723 0.000004723 -0.000000282 35 1 0.000004488 -0.000001203 0.000001417 36 1 0.000005857 -0.000007565 -0.000007830 37 1 0.000005019 0.000006547 -0.000000406 38 1 -0.000000935 0.000004270 0.000002090 39 1 0.000001831 0.000001163 0.000000758 40 1 0.000000911 0.000001855 0.000000519 41 1 0.000000952 -0.000004891 0.000001412 42 1 -0.000009708 -0.000008669 0.000000356 43 1 -0.000011675 -0.000000780 -0.000002720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059693 RMS 0.000017952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049477 RMS 0.000009824 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= -1.59D-07 DEPred=-1.27D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.25D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00258 0.00803 0.00998 0.01191 Eigenvalues --- 0.01222 0.01495 0.01565 0.01726 0.01784 Eigenvalues --- 0.01798 0.01847 0.02013 0.02039 0.02074 Eigenvalues --- 0.02076 0.02094 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02185 0.02208 0.02215 0.02223 Eigenvalues --- 0.02265 0.02294 0.02301 0.02372 0.02442 Eigenvalues --- 0.02498 0.02535 0.02543 0.03521 0.04482 Eigenvalues --- 0.05511 0.06168 0.06601 0.06924 0.07401 Eigenvalues --- 0.08268 0.08424 0.09509 0.12135 0.12920 Eigenvalues --- 0.15792 0.15949 0.15980 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16021 0.16065 0.16241 Eigenvalues --- 0.16410 0.17619 0.20159 0.22039 0.22151 Eigenvalues --- 0.22743 0.22999 0.23568 0.23611 0.23761 Eigenvalues --- 0.23911 0.24013 0.24754 0.24932 0.24955 Eigenvalues --- 0.25000 0.25052 0.25340 0.25867 0.26256 Eigenvalues --- 0.27869 0.28268 0.31380 0.32590 0.34347 Eigenvalues --- 0.34603 0.34819 0.34955 0.35192 0.35323 Eigenvalues --- 0.35369 0.35392 0.35447 0.35528 0.35749 Eigenvalues --- 0.35811 0.35871 0.36472 0.37026 0.38737 Eigenvalues --- 0.40314 0.41167 0.41658 0.42292 0.42466 Eigenvalues --- 0.43466 0.44579 0.44640 0.45547 0.46362 Eigenvalues --- 0.46686 0.46833 0.46969 0.47634 0.49029 Eigenvalues --- 0.49263 0.50337 0.51704 0.52335 0.53850 Eigenvalues --- 0.54095 0.54634 0.55120 0.57023 0.58821 Eigenvalues --- 0.61180 0.71580 1.27027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.76956325D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62929 0.15969 -0.88439 -0.24830 0.34371 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00282666 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000430 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 3.34470 0.00002 -0.00018 0.00010 -0.00008 3.34462 R2 3.18467 0.00004 0.00004 0.00007 0.00011 3.18477 R3 2.54196 -0.00002 0.00003 -0.00005 -0.00002 2.54194 R4 2.58812 0.00003 -0.00011 0.00003 -0.00008 2.58804 R5 1.82622 -0.00000 0.00007 -0.00004 0.00002 1.82625 R6 2.65880 0.00001 -0.00025 0.00009 -0.00016 2.65864 R7 2.56714 -0.00000 -0.00005 0.00001 -0.00004 2.56711 R8 2.49365 -0.00005 0.00003 -0.00004 -0.00001 2.49364 R9 2.55191 -0.00002 -0.00003 0.00002 -0.00002 2.55189 R10 2.49411 0.00000 0.00003 -0.00001 0.00002 2.49413 R11 2.54394 0.00003 -0.00002 0.00003 0.00001 2.54395 R12 2.72140 -0.00002 0.00002 -0.00002 0.00000 2.72140 R13 2.53328 -0.00001 0.00000 -0.00003 -0.00003 2.53325 R14 2.52945 0.00000 0.00000 0.00003 0.00004 2.52949 R15 2.19580 0.00000 -0.00002 0.00001 -0.00001 2.19579 R16 2.04410 -0.00001 0.00001 -0.00001 0.00000 2.04410 R17 2.04151 -0.00000 0.00002 -0.00002 0.00000 2.04151 R18 2.92420 -0.00000 -0.00003 -0.00002 -0.00005 2.92415 R19 2.05595 -0.00001 0.00002 -0.00004 -0.00001 2.05594 R20 2.06520 -0.00001 0.00003 -0.00002 0.00001 2.06521 R21 2.95583 0.00003 0.00026 0.00000 0.00027 2.95610 R22 2.78991 0.00002 -0.00011 0.00006 -0.00005 2.78986 R23 2.64219 -0.00000 0.00009 -0.00005 0.00004 2.64223 R24 2.63710 0.00000 -0.00004 0.00003 -0.00002 2.63708 R25 2.62041 -0.00001 -0.00002 -0.00001 -0.00002 2.62038 R26 2.04780 -0.00001 0.00002 -0.00001 0.00000 2.04780 R27 2.63927 0.00003 -0.00005 0.00008 0.00003 2.63930 R28 2.61083 -0.00002 -0.00004 -0.00003 -0.00007 2.61077 R29 2.05939 -0.00000 0.00001 -0.00002 -0.00000 2.05939 R30 2.58451 -0.00002 0.00010 -0.00008 0.00002 2.58453 R31 2.61298 -0.00000 0.00007 0.00001 0.00007 2.61305 R32 2.05088 -0.00001 0.00002 -0.00002 -0.00000 2.05088 R33 2.65049 -0.00002 0.00003 -0.00007 -0.00004 2.65045 R34 2.04407 -0.00001 0.00001 -0.00002 -0.00000 2.04407 R35 2.77938 0.00002 -0.00001 0.00005 0.00004 2.77942 R36 2.64733 0.00001 -0.00000 0.00001 0.00001 2.64734 R37 2.64851 0.00002 -0.00001 0.00002 0.00001 2.64852 R38 2.61828 -0.00002 -0.00002 -0.00001 -0.00002 2.61826 R39 2.04964 -0.00000 0.00001 -0.00002 -0.00001 2.04963 R40 2.64712 0.00001 -0.00002 0.00002 0.00000 2.64713 R41 2.04919 -0.00000 0.00002 -0.00001 0.00001 2.04920 R42 2.64831 0.00001 -0.00003 0.00002 -0.00001 2.64830 R43 2.70179 -0.00002 0.00005 -0.00005 0.00000 2.70179 R44 2.61676 -0.00002 0.00002 -0.00002 -0.00001 2.61675 R45 2.04949 0.00000 0.00002 -0.00001 0.00001 2.04950 R46 2.04879 -0.00000 0.00001 -0.00001 -0.00001 2.04878 A1 1.55456 -0.00001 0.00004 -0.00001 0.00002 1.55458 A2 1.90505 0.00000 0.00006 -0.00001 0.00005 1.90510 A3 1.78721 -0.00001 -0.00003 0.00003 0.00000 1.78721 A4 1.78545 -0.00002 -0.00006 0.00005 -0.00001 1.78543 A5 1.91603 0.00000 0.00005 -0.00005 0.00000 1.91603 A6 2.11205 -0.00002 0.00002 -0.00002 0.00000 2.11205 A7 2.25429 0.00001 -0.00008 0.00007 -0.00001 2.25429 A8 1.95755 0.00001 -0.00001 0.00003 0.00002 1.95757 A9 2.01075 0.00002 0.00006 -0.00005 0.00001 2.01076 A10 2.15124 -0.00001 -0.00003 0.00004 0.00001 2.15124 A11 2.12118 -0.00001 -0.00003 0.00001 -0.00002 2.12116 A12 1.92533 0.00001 -0.00002 0.00001 -0.00000 1.92532 A13 2.21664 -0.00001 -0.00007 0.00002 -0.00006 2.21658 A14 2.14122 0.00000 0.00009 -0.00003 0.00006 2.14128 A15 1.95565 0.00000 -0.00003 0.00004 0.00001 1.95567 A16 1.87829 0.00000 0.00002 0.00001 0.00003 1.87833 A17 1.90945 0.00000 -0.00010 0.00006 -0.00004 1.90941 A18 1.92193 -0.00001 0.00003 -0.00002 0.00001 1.92194 A19 1.88427 -0.00001 0.00004 -0.00008 -0.00004 1.88423 A20 1.91421 0.00000 0.00004 -0.00001 0.00003 1.91424 A21 1.83758 -0.00001 0.00017 -0.00011 0.00006 1.83764 A22 1.95402 0.00001 0.00009 -0.00011 -0.00003 1.95399 A23 1.95735 -0.00000 0.00026 -0.00010 0.00016 1.95750 A24 1.93296 0.00001 -0.00008 0.00014 0.00007 1.93303 A25 1.94164 0.00002 0.00010 0.00016 0.00026 1.94190 A26 1.84264 -0.00002 -0.00053 0.00003 -0.00050 1.84214 A27 2.09322 -0.00001 -0.00001 -0.00009 -0.00009 2.09313 A28 2.12552 0.00001 -0.00005 0.00007 0.00002 2.12554 A29 2.06301 0.00001 0.00005 0.00003 0.00008 2.06309 A30 2.07545 -0.00001 -0.00008 0.00003 -0.00004 2.07540 A31 2.13777 -0.00000 0.00022 -0.00012 0.00009 2.13786 A32 2.06825 0.00001 -0.00015 0.00009 -0.00006 2.06819 A33 2.06498 0.00000 0.00000 0.00001 0.00001 2.06500 A34 2.09028 -0.00001 -0.00006 0.00003 -0.00003 2.09025 A35 2.12651 0.00000 0.00005 -0.00004 0.00001 2.12651 A36 2.07120 -0.00000 0.00001 -0.00004 -0.00003 2.07117 A37 2.06486 0.00000 0.00006 -0.00001 0.00005 2.06491 A38 2.14545 -0.00000 -0.00007 0.00004 -0.00003 2.14543 A39 2.08777 0.00001 0.00000 0.00009 0.00010 2.08787 A40 2.05145 0.00001 0.00002 0.00007 0.00009 2.05154 A41 2.09323 -0.00001 0.00003 -0.00001 0.00002 2.09324 A42 2.13781 -0.00000 -0.00005 -0.00006 -0.00011 2.13770 A43 2.22916 -0.00002 0.00005 -0.00002 0.00003 2.22919 A44 2.04265 0.00000 0.00002 -0.00003 -0.00001 2.04263 A45 2.01133 0.00002 -0.00007 0.00005 -0.00002 2.01131 A46 1.96735 -0.00000 0.00003 -0.00003 -0.00000 1.96735 A47 2.19028 -0.00001 0.00003 -0.00002 0.00001 2.19029 A48 2.12429 0.00001 -0.00005 0.00004 -0.00000 2.12429 A49 1.94850 -0.00001 -0.00005 0.00000 -0.00005 1.94845 A50 2.09969 0.00001 -0.00007 0.00001 -0.00006 2.09962 A51 2.23497 0.00000 0.00013 -0.00001 0.00012 2.23509 A52 1.99678 0.00001 -0.00000 0.00001 0.00001 1.99678 A53 2.09789 -0.00000 -0.00009 0.00001 -0.00007 2.09782 A54 2.18846 -0.00001 0.00009 -0.00002 0.00007 2.18853 A55 2.12249 0.00001 0.00003 0.00003 0.00006 2.12255 A56 2.08022 -0.00000 0.00001 -0.00002 -0.00001 2.08021 A57 2.08047 -0.00001 -0.00004 -0.00001 -0.00005 2.08042 A58 2.10507 0.00000 0.00002 0.00001 0.00003 2.10511 A59 2.10845 -0.00000 0.00001 0.00000 0.00001 2.10846 A60 2.06965 -0.00000 -0.00003 -0.00002 -0.00005 2.06960 A61 2.08936 -0.00000 0.00002 -0.00001 0.00001 2.08937 A62 2.09984 0.00000 -0.00000 0.00001 0.00000 2.09985 A63 2.09398 -0.00000 -0.00002 0.00000 -0.00002 2.09397 A64 2.09688 -0.00000 -0.00003 -0.00000 -0.00003 2.09685 A65 2.09218 -0.00000 0.00003 -0.00001 0.00001 2.09220 A66 2.09412 0.00000 0.00001 0.00001 0.00002 2.09414 A67 2.08873 0.00000 0.00002 0.00000 0.00002 2.08876 A68 2.09358 -0.00000 -0.00002 0.00000 -0.00002 2.09356 A69 2.10087 -0.00000 -0.00000 -0.00000 -0.00001 2.10087 A70 2.10585 0.00000 0.00000 0.00001 0.00001 2.10586 A71 2.07846 -0.00000 0.00001 -0.00002 -0.00001 2.07845 A72 2.09887 0.00000 -0.00001 0.00001 -0.00000 2.09887 A73 3.14130 -0.00000 0.00007 -0.00007 0.00000 3.14130 A74 3.14152 -0.00001 0.00046 -0.00047 -0.00001 3.14151 D1 -0.00554 0.00000 0.00015 -0.00011 0.00004 -0.00550 D2 3.08259 -0.00000 0.00035 -0.00029 0.00007 3.08266 D3 0.00024 -0.00000 -0.00004 0.00010 0.00006 0.00030 D4 3.13425 0.00000 0.00028 0.00008 0.00036 3.13461 D5 -2.86410 -0.00001 0.00032 -0.00021 0.00010 -2.86400 D6 -0.76253 0.00000 0.00038 -0.00017 0.00021 -0.76233 D7 1.30512 -0.00002 -0.00006 -0.00028 -0.00034 1.30477 D8 0.00243 0.00000 -0.00011 0.00011 0.00000 0.00243 D9 3.13667 0.00000 -0.00003 0.00001 -0.00002 3.13666 D10 -0.00533 0.00000 0.00008 -0.00004 0.00004 -0.00529 D11 3.13726 -0.00000 -0.00004 0.00002 -0.00002 3.13724 D12 -0.00469 0.00000 -0.00004 0.00010 0.00007 -0.00463 D13 -3.10671 -0.00000 0.00004 -0.00001 0.00004 -3.10667 D14 0.00138 -0.00000 0.00009 -0.00013 -0.00004 0.00134 D15 -3.13300 -0.00000 0.00001 -0.00004 -0.00002 -3.13302 D16 0.00665 -0.00000 -0.00002 -0.00004 -0.00007 0.00658 D17 -3.13588 -0.00000 0.00009 -0.00010 -0.00001 -3.13589 D18 3.10449 -0.00000 -0.00011 0.00007 -0.00004 3.10446 D19 -0.03804 0.00000 -0.00000 0.00002 0.00002 -0.03802 D20 1.78202 0.00000 -0.00006 0.00008 0.00002 1.78204 D21 -0.33329 0.00000 -0.00009 0.00007 -0.00002 -0.33332 D22 -2.41206 -0.00000 -0.00010 0.00004 -0.00006 -2.41212 D23 -1.31153 0.00000 0.00004 -0.00005 -0.00002 -1.31155 D24 2.85634 0.00000 0.00001 -0.00006 -0.00006 2.85628 D25 0.77757 -0.00001 -0.00000 -0.00009 -0.00009 0.77748 D26 0.00949 -0.00000 -0.00023 0.00009 -0.00014 0.00936 D27 -3.08093 0.00000 -0.00042 0.00026 -0.00016 -3.08109 D28 -0.00948 -0.00000 0.00019 -0.00001 0.00018 -0.00929 D29 -3.14087 -0.00000 0.00008 -0.00005 0.00003 -3.14085 D30 1.14685 -0.00000 -0.00020 -0.00008 -0.00028 1.14658 D31 -0.96852 -0.00001 -0.00036 0.00004 -0.00032 -0.96884 D32 -3.01213 -0.00000 0.00027 -0.00018 0.00010 -3.01203 D33 -3.04637 0.00000 -0.00017 -0.00005 -0.00023 -3.04659 D34 1.12145 -0.00000 -0.00034 0.00007 -0.00027 1.12118 D35 -0.92216 0.00000 0.00030 -0.00015 0.00015 -0.92201 D36 -0.95693 0.00000 -0.00008 -0.00013 -0.00021 -0.95714 D37 -3.07230 -0.00001 -0.00025 -0.00000 -0.00025 -3.07255 D38 1.16728 0.00000 0.00039 -0.00023 0.00017 1.16745 D39 -0.04485 -0.00001 0.00029 -0.00000 0.00029 -0.04456 D40 -3.12779 -0.00001 0.00034 -0.00012 0.00021 -3.12758 D41 2.00023 -0.00001 0.00051 -0.00012 0.00039 2.00063 D42 -1.08271 -0.00001 0.00055 -0.00024 0.00031 -1.08240 D43 -2.17939 0.00001 0.00027 0.00017 0.00044 -2.17895 D44 1.02086 0.00001 0.00031 0.00005 0.00036 1.02122 D45 0.09518 0.00000 -0.00133 0.00035 -0.00098 0.09420 D46 -3.03543 0.00000 -0.00078 0.00025 -0.00052 -3.03595 D47 -1.95773 0.00001 -0.00177 0.00045 -0.00133 -1.95906 D48 1.19484 0.00001 -0.00122 0.00035 -0.00087 1.19397 D49 2.22758 -0.00001 -0.00142 0.00017 -0.00124 2.22633 D50 -0.90303 -0.00001 -0.00086 0.00007 -0.00079 -0.90383 D51 -3.10796 0.00000 0.00006 0.00003 0.00009 -3.10788 D52 -0.03030 -0.00000 -0.00014 -0.00001 -0.00015 -0.03044 D53 -0.02294 0.00000 0.00001 0.00015 0.00016 -0.02278 D54 3.05472 -0.00000 -0.00018 0.00011 -0.00007 3.05465 D55 0.05837 -0.00000 0.00008 -0.00011 -0.00003 0.05834 D56 -3.12352 -0.00001 0.00002 -0.00008 -0.00006 -3.12358 D57 -3.02555 -0.00000 0.00012 -0.00022 -0.00011 -3.02565 D58 0.07574 -0.00001 0.00006 -0.00020 -0.00013 0.07561 D59 3.13897 0.00001 -0.00005 0.00008 0.00003 3.13901 D60 -0.05988 0.00000 -0.00011 -0.00002 -0.00013 -0.06001 D61 0.05874 0.00001 0.00013 0.00013 0.00025 0.05899 D62 -3.14011 0.00001 0.00006 0.00002 0.00008 -3.14003 D63 -3.10775 -0.00001 0.00007 -0.00018 -0.00011 -3.10786 D64 0.09412 -0.00001 0.00020 -0.00011 0.00009 0.09421 D65 0.09192 -0.00000 0.00013 -0.00007 0.00006 0.09197 D66 -2.98940 -0.00000 0.00026 -0.00001 0.00025 -2.98915 D67 -0.03928 -0.00000 -0.00004 0.00003 -0.00002 -0.03930 D68 3.03908 -0.00000 -0.00018 -0.00004 -0.00022 3.03886 D69 3.05617 0.00000 -0.00011 0.00014 0.00003 3.05621 D70 -0.04418 0.00001 -0.00005 0.00011 0.00006 -0.04412 D71 0.08328 0.00001 0.00075 0.00011 0.00087 0.08415 D72 -3.11628 0.00000 0.00097 -0.00008 0.00089 -3.11539 D73 -3.06913 0.00001 0.00021 0.00021 0.00042 -3.06871 D74 0.01449 0.00000 0.00042 0.00002 0.00044 0.01494 D75 0.00517 0.00000 -0.00007 -0.00008 -0.00015 0.00502 D76 3.13596 0.00000 0.00005 -0.00003 0.00002 3.13597 D77 -3.12810 -0.00000 -0.00043 -0.00005 -0.00048 -3.12859 D78 0.00268 -0.00000 -0.00031 -0.00000 -0.00031 0.00237 D79 -3.07599 -0.00001 -0.00339 -0.00021 -0.00359 -3.07958 D80 0.06577 -0.00001 -0.00323 -0.00024 -0.00347 0.06230 D81 0.07699 -0.00001 -0.00352 -0.00025 -0.00377 0.07322 D82 -3.06443 -0.00001 -0.00336 -0.00029 -0.00365 -3.06808 D83 -3.13870 0.00000 0.00002 -0.00002 0.00000 -3.13870 D84 0.00853 -0.00000 -0.00025 -0.00002 -0.00027 0.00826 D85 0.00273 -0.00000 -0.00013 0.00002 -0.00012 0.00261 D86 -3.13323 -0.00000 -0.00040 0.00001 -0.00039 -3.13362 D87 3.13900 -0.00000 -0.00002 0.00002 -0.00001 3.13899 D88 -0.00136 -0.00000 -0.00004 0.00002 -0.00003 -0.00139 D89 -0.00243 0.00000 0.00012 -0.00002 0.00011 -0.00232 D90 3.14039 0.00000 0.00010 -0.00002 0.00009 3.14048 D91 -0.00099 -0.00000 0.00006 -0.00001 0.00005 -0.00094 D92 -3.14074 -0.00000 -0.00004 -0.00001 -0.00005 -3.14079 D93 3.13509 0.00000 0.00033 -0.00001 0.00032 3.13541 D94 -0.00466 0.00000 0.00023 -0.00000 0.00022 -0.00444 D95 -0.00107 0.00000 0.00002 0.00001 0.00003 -0.00104 D96 3.14119 0.00000 -0.00005 0.00003 -0.00002 3.14117 D97 3.13869 0.00000 0.00012 0.00000 0.00012 3.13881 D98 -0.00224 0.00000 0.00005 0.00002 0.00007 -0.00217 D99 0.00136 -0.00000 -0.00003 -0.00001 -0.00003 0.00132 D100 -3.14102 0.00000 -0.00003 0.00001 -0.00002 -3.14104 D101 -3.14090 -0.00000 0.00004 -0.00003 0.00001 -3.14089 D102 -0.00010 -0.00000 0.00004 -0.00001 0.00003 -0.00006 D103 0.00041 -0.00000 -0.00004 0.00001 -0.00003 0.00037 D104 3.14076 0.00000 -0.00002 0.00001 -0.00001 3.14074 D105 -3.14039 -0.00000 -0.00005 -0.00001 -0.00005 -3.14044 D106 -0.00004 -0.00000 -0.00002 -0.00001 -0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.016758 0.000006 NO RMS Displacement 0.002827 0.000004 NO Predicted change in Energy=-8.724341D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194421 5.352507 7.721952 2 9 0 -0.352680 7.415782 1.487661 3 9 0 2.968759 10.152158 4.812159 4 8 0 2.742290 5.923783 5.047956 5 1 0 1.796422 5.735056 4.987456 6 7 0 5.148133 6.093449 1.614689 7 7 0 4.904950 8.152921 2.516937 8 7 0 4.750216 7.199092 3.460258 9 7 0 1.890590 7.722858 8.747381 10 7 0 -0.114295 9.157875 15.936512 11 6 0 5.141909 7.439559 1.432072 12 6 0 4.893396 5.981313 2.904583 13 6 0 4.427089 7.545937 4.820105 14 6 0 2.930536 7.315072 5.138614 15 6 0 2.022690 8.094970 4.131333 16 6 0 1.198930 7.392458 3.246530 17 6 0 0.433205 8.103808 2.335246 18 6 0 0.409002 9.500214 2.324457 19 6 0 1.254739 10.184377 3.176132 20 6 0 2.056699 9.486836 4.036843 21 6 0 2.580417 7.838461 6.473915 22 6 0 2.214127 7.117789 7.595748 23 6 0 1.754897 5.500647 9.342181 24 6 0 1.639672 6.844740 9.725982 25 6 0 1.265864 7.318638 11.067233 26 6 0 1.068412 6.429470 12.131632 27 6 0 0.713215 6.898363 13.386082 28 6 0 0.551022 8.274317 13.592685 29 6 0 0.748414 9.172735 12.535397 30 6 0 1.102913 8.693442 11.285567 31 6 0 0.184038 8.761917 14.885622 32 1 0 5.323259 7.909149 0.474652 33 1 0 4.804869 5.066721 3.472715 34 1 0 1.178441 6.309784 3.205371 35 1 0 -0.318183 9.999587 1.684574 36 1 0 2.599223 8.916005 6.601869 37 1 0 1.591926 4.618315 9.946291 38 1 0 1.194756 5.361108 11.993672 39 1 0 0.562330 6.205776 14.206729 40 1 0 0.622521 10.237469 12.698900 41 1 0 1.257194 9.380006 10.460795 42 1 0 4.682637 8.593849 4.962311 43 1 0 5.016039 6.927685 5.502197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043523 0.000000 3 F 5.665964 5.438014 0.000000 4 O 2.788687 4.947787 4.240996 0.000000 5 H 2.789662 4.437573 4.573390 0.966407 0.000000 6 N 6.824373 5.658944 5.607727 4.195734 4.768435 7 N 6.502420 5.407907 3.607468 4.006521 4.648922 8 N 5.301321 5.475185 3.704298 2.859890 3.633268 9 N 2.600458 7.604610 4.748675 4.200930 4.254087 10 N 9.342911 14.555446 11.586417 11.712391 11.629633 11 C 7.253004 5.494922 4.848274 4.596778 5.170916 12 C 5.557599 5.620203 4.973834 3.037205 3.740354 13 C 4.268098 5.828235 2.986500 2.349862 3.198078 14 C 3.326734 4.911121 2.856062 1.406891 1.950772 15 C 4.521409 3.618381 2.364443 2.464159 2.520583 16 C 5.018148 2.345562 3.633102 2.790000 2.476854 17 C 6.299852 1.345138 4.093882 4.176503 3.808355 18 C 7.037340 2.371760 3.628505 5.064834 4.815903 19 C 6.700332 3.619372 2.369702 4.885611 4.834333 20 C 5.540007 4.073414 1.369534 3.766661 3.879080 21 C 2.808302 5.800384 2.874967 2.392814 2.692308 22 C 1.769897 6.632196 4.186316 2.862840 2.981545 23 C 1.685310 8.354826 6.605386 4.426552 4.361227 24 C 2.559422 8.495027 6.070515 4.893655 4.869250 25 C 3.989836 9.715828 7.074930 6.352728 6.304991 26 C 4.676860 10.783619 8.428785 7.296304 7.214670 27 C 6.055246 11.957269 9.443877 8.636626 8.547721 28 C 6.760417 12.169034 9.298891 9.129024 9.058081 29 C 6.313029 11.240630 8.095530 8.401965 8.359866 30 C 5.005256 9.987499 6.893058 7.019000 6.992797 31 C 8.184368 13.476109 10.543344 10.553641 10.475465 32 H 8.297554 5.786699 5.421137 5.614106 6.126227 33 H 4.995210 6.004901 5.570196 2.733161 3.433928 34 H 4.727378 2.553055 4.533305 2.447395 1.971812 35 H 8.022373 2.591528 4.539719 6.106637 5.793687 36 H 3.757255 6.092579 2.206285 3.374687 3.656399 37 H 2.418620 9.118977 7.673226 5.198199 5.087138 38 H 4.387140 10.816308 8.813364 7.138238 7.041938 39 H 6.741225 12.809217 10.470090 9.418857 9.313407 40 H 7.148688 11.601932 8.228778 9.035389 9.006449 41 H 4.959879 9.325610 5.952542 6.591647 6.598019 42 H 4.930835 6.230205 2.321260 3.301747 4.062458 43 H 3.920462 6.721450 3.881332 2.526676 3.471779 6 7 8 9 10 6 N 0.000000 7 N 2.261551 0.000000 8 N 2.187900 1.350402 0.000000 9 N 8.008861 6.934677 6.033694 0.000000 10 N 15.562727 14.362720 13.533559 7.600161 0.000000 11 C 1.358455 1.319836 2.079612 8.010311 15.522857 12 C 1.319580 2.205965 1.346203 6.796184 14.317776 13 C 3.592257 2.429272 1.440103 4.678528 12.115982 14 C 4.339141 3.387254 2.478219 3.777694 11.369323 15 C 4.484192 3.304097 2.948278 4.632906 12.044033 16 C 4.466155 3.852946 3.562963 5.554000 12.879320 17 C 5.176030 4.475704 4.552005 6.586696 13.653030 18 C 5.879557 4.697425 5.042951 6.827009 13.626411 19 C 5.859378 4.229112 4.605542 6.123904 12.874598 20 C 5.190267 3.493133 3.580679 5.032730 12.100560 21 C 5.766308 4.600001 3.768150 2.378628 9.926886 22 C 6.740232 5.840064 4.851870 1.340539 8.896732 23 C 8.460473 7.971283 6.815694 2.304436 7.768809 24 C 8.869431 8.021453 7.004310 1.338549 6.855485 25 C 10.291923 9.329873 8.367860 2.436266 5.384934 26 C 11.285527 10.494363 9.452023 3.715102 4.829089 27 C 12.604843 11.716777 10.719599 4.856290 3.506403 28 C 13.013916 11.901412 11.020682 5.057225 2.591688 29 C 12.169691 10.894326 10.112756 4.213760 3.508856 30 C 10.800447 9.572696 8.761927 2.829286 4.829967 31 C 14.418066 13.253009 12.402877 6.455228 1.161962 32 H 2.151074 2.098889 3.121923 8.958569 16.437622 33 H 2.150409 3.232361 2.133108 6.585604 14.010066 34 H 4.282000 4.214020 3.689637 5.763490 13.109720 35 H 6.718885 5.602153 6.056773 7.742442 14.278227 36 H 6.271820 4.752404 4.176636 2.555187 9.724055 37 H 9.178138 8.869321 7.661843 3.341373 7.707240 38 H 11.130534 10.553116 9.425425 4.074366 5.628059 39 H 13.401555 12.621448 11.576343 5.819819 3.487816 40 H 12.669404 11.240858 10.565137 4.852398 3.491497 41 H 10.207568 8.827045 8.121891 2.466397 5.649230 42 H 4.204195 2.494734 2.050873 4.783398 11.990069 43 H 3.978205 3.228826 2.076979 4.575144 11.839299 11 12 13 14 15 11 C 0.000000 12 C 2.087230 0.000000 13 C 3.464254 2.516886 0.000000 14 C 4.317884 3.259238 1.547391 0.000000 15 C 4.176734 3.770069 2.560660 1.564302 0.000000 16 C 4.340687 3.969552 3.594539 2.566014 1.398206 17 C 4.840335 4.972166 4.736756 3.836357 2.398430 18 C 5.238612 5.729660 5.117860 4.364913 2.800625 19 C 5.068122 5.565906 4.441601 3.859086 2.422349 20 C 4.527107 4.649468 3.162173 2.587286 1.395484 21 C 5.669264 4.641014 2.496169 1.476330 2.421683 22 C 6.831277 5.520606 3.575571 2.567035 3.604678 23 C 8.820491 7.178015 5.636754 4.726970 5.827106 24 C 9.022662 7.606820 5.685860 4.788683 5.745422 25 C 10.386274 9.031959 7.005114 6.157895 7.020127 26 C 11.493226 9.998489 8.123155 7.290686 8.227352 27 C 12.759490 11.321516 9.358856 8.550490 9.423215 28 C 13.025114 11.762211 9.618347 8.834792 9.576803 29 C 12.066090 10.959865 8.700854 7.932526 8.568176 30 C 10.722737 9.589802 7.359967 6.559355 7.237902 31 C 14.398859 13.170236 10.990757 10.229407 10.930699 32 H 1.081691 3.131437 4.451742 5.275471 4.929463 33 H 3.147727 1.080319 2.846873 3.368000 4.164684 34 H 4.486654 3.741559 3.832644 2.796046 2.181067 35 H 6.035736 6.692945 6.194317 5.448962 3.885084 36 H 5.947432 5.248388 2.897045 2.194053 2.666465 37 H 9.646436 7.895766 6.548809 5.672577 6.788699 38 H 11.465050 9.832402 8.165876 7.336397 8.365157 39 H 13.626688 12.105661 10.239195 9.437671 10.354483 40 H 12.457712 11.501473 9.153933 8.427648 8.941699 41 H 10.018692 9.048172 6.725283 5.948918 6.503798 42 H 3.742447 3.332268 1.087955 2.176284 2.831028 43 H 4.104118 2.767356 1.092862 2.152112 3.493131 16 17 18 19 20 16 C 0.000000 17 C 1.386647 0.000000 18 C 2.432456 1.396657 0.000000 19 C 2.793364 2.389723 1.381557 0.000000 20 C 2.397244 2.728357 2.376416 1.367672 0.000000 21 C 3.538847 4.670065 4.969353 4.258652 2.988435 22 C 4.474569 5.640638 6.059781 5.464192 4.278198 23 C 6.406638 7.590814 8.188799 7.759359 6.642846 24 C 6.517480 7.593668 7.959188 7.362193 6.286564 25 C 7.821337 8.806668 9.051498 8.395359 7.399519 26 C 8.938088 9.958718 10.297814 9.712622 8.709179 27 C 10.163196 11.119913 11.367574 10.739377 9.793539 28 C 10.403864 11.259347 11.335606 10.613583 9.749430 29 C 9.468653 10.260850 10.221827 9.427387 8.604399 30 C 8.144194 8.994689 9.024073 8.246750 7.354127 31 C 11.763243 12.570088 12.584854 11.844068 11.033058 32 H 4.996036 5.235679 5.486638 5.387718 5.084163 33 H 4.296861 5.443269 6.348071 6.235526 5.235274 34 H 1.083651 2.128618 3.398072 3.875455 3.399463 35 H 3.396831 2.140546 1.089780 2.175540 3.381737 36 H 3.942120 4.853387 4.840932 3.892567 2.683195 37 H 7.262032 8.450994 9.128231 8.770963 7.670729 38 H 8.979916 10.069139 10.547195 10.050698 9.004205 39 H 11.042619 12.022949 12.331473 11.746607 10.790045 40 H 9.888054 10.582706 10.402798 9.543879 8.812011 41 H 7.483271 8.266328 8.181313 7.328938 6.474394 42 H 4.064906 5.019888 5.103306 4.179796 2.923947 43 H 4.458068 5.693435 6.159605 5.492176 4.177824 21 22 23 24 25 21 C 0.000000 22 C 1.382768 0.000000 23 C 3.791281 2.424060 0.000000 24 C 3.528232 2.223162 1.402557 0.000000 25 C 4.805916 3.604268 2.553439 1.470805 0.000000 26 C 6.023386 4.728709 3.019107 2.507177 1.400911 27 C 7.221376 5.985721 4.403617 3.775914 2.420561 28 C 7.415207 6.329829 5.216258 4.263830 2.793247 29 C 6.471327 5.547184 4.969292 3.755891 2.420937 30 C 5.105487 4.163201 3.794176 2.477522 1.401538 31 C 8.795011 7.743816 6.620666 5.693534 4.222973 32 H 6.596919 7.810439 9.857341 10.014434 11.358430 33 H 4.651659 5.283770 6.628820 7.230710 8.675966 34 H 3.871147 4.582677 6.216707 6.558756 7.926809 35 H 6.000845 7.046938 9.120146 8.857228 9.885898 36 H 1.085277 2.090377 4.459470 3.869232 4.926348 37 H 4.837752 3.487055 1.081673 2.237807 2.941865 38 H 6.206855 4.844252 2.713601 2.746185 2.166858 39 H 8.156883 6.874974 5.057988 4.652530 3.404388 40 H 6.952627 6.189327 5.915008 4.624224 3.405261 41 H 4.474649 3.773836 4.067976 2.667173 2.148739 42 H 2.697199 3.899652 6.109241 5.917058 7.111298 43 H 2.775969 3.502828 5.236121 5.408058 6.722074 26 27 28 29 30 26 C 0.000000 27 C 1.385522 0.000000 28 C 2.409529 1.400800 0.000000 29 C 2.791224 2.428513 1.401420 0.000000 30 C 2.417144 2.790401 2.408951 1.384726 0.000000 31 C 3.715762 2.449793 1.429726 2.451704 3.716102 32 H 12.497134 13.746971 13.963896 12.960996 11.631953 33 H 9.528643 10.879862 11.436681 10.744598 9.375406 34 H 8.927742 10.208317 10.590059 9.768869 8.424791 35 H 11.126967 12.149348 12.063796 10.934426 9.793089 36 H 6.253360 7.324852 7.312893 6.220784 4.921941 37 H 2.886185 4.219350 5.267449 5.306385 4.317343 38 H 1.084617 2.129282 3.384971 3.875718 3.407976 39 H 2.147600 1.084391 2.157786 3.410400 3.874777 40 H 3.875754 3.410290 2.158224 1.084546 2.147628 41 H 3.396027 3.874502 3.395580 2.146111 1.084169 42 H 8.315426 9.465247 9.573698 8.553645 7.266904 43 H 7.731842 8.981692 9.338404 8.527530 7.202626 31 32 33 34 35 31 C 0.000000 32 H 15.323670 0.000000 33 H 12.855388 4.163713 0.000000 34 H 11.976229 5.214817 3.842871 0.000000 35 H 13.268448 6.136751 7.333231 4.262318 0.000000 36 H 8.630030 6.780628 5.428947 4.510788 5.819381 37 H 6.599135 10.698803 7.240943 6.962187 10.043036 38 H 4.577164 12.498995 9.258849 8.839372 11.405348 39 H 2.671677 14.633450 11.598088 11.019088 13.113835 40 H 2.674187 13.302265 11.373265 10.288968 11.056983 41 H 4.594866 10.882065 8.945595 7.878683 8.937994 42 H 10.896684 4.584572 3.830727 4.536869 6.142301 43 H 10.712670 5.131653 2.761626 4.514906 7.243256 36 37 38 39 40 36 H 0.000000 37 H 5.538045 0.000000 38 H 6.609188 2.213877 0.000000 39 H 8.326354 4.661698 2.451744 0.000000 40 H 6.544265 6.331784 4.960212 4.304849 0.000000 41 H 4.111891 4.801089 4.301761 4.958890 2.479348 42 H 2.670683 7.085013 8.488578 10.398994 8.890491 43 H 3.317182 6.066935 7.693869 9.804364 9.058157 41 42 43 41 H 0.000000 42 H 6.525720 0.000000 43 H 6.688085 1.782901 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167760 0.0585113 0.0554121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5924468763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.003568 -0.002006 0.001199 Rot= 1.000000 0.000034 -0.000010 -0.000132 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= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 944 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2500 1712. Error on total polarization charges = 0.00903 SCF Done: E(RPBE1PBE) = -1753.09856069 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.000013418 -0.000032909 -0.000015489 2 9 0.000005061 0.000010461 0.000018672 3 9 0.000029135 0.000024390 0.000022840 4 8 -0.000022758 -0.000038809 -0.000010613 5 1 0.000017561 -0.000000805 0.000017532 6 7 -0.000005313 -0.000016835 0.000032895 7 7 -0.000004187 0.000012556 -0.000000064 8 7 -0.000017389 0.000009532 0.000019824 9 7 -0.000004407 -0.000011265 -0.000015147 10 7 -0.000006127 0.000003650 0.000010287 11 6 -0.000000181 -0.000000251 0.000011589 12 6 0.000010527 -0.000016028 -0.000054410 13 6 0.000020453 -0.000005139 -0.000014022 14 6 0.000040516 0.000044535 -0.000025364 15 6 -0.000013507 -0.000004081 0.000000010 16 6 -0.000010882 -0.000000844 -0.000007202 17 6 -0.000007016 -0.000039044 -0.000017361 18 6 -0.000005166 0.000030815 0.000006776 19 6 0.000025839 -0.000006811 0.000011413 20 6 -0.000061850 -0.000012409 -0.000041022 21 6 -0.000021524 0.000004172 0.000035902 22 6 -0.000006717 0.000041851 0.000004630 23 6 -0.000008736 0.000016018 0.000023416 24 6 0.000014641 -0.000015559 -0.000024508 25 6 0.000000753 -0.000015728 0.000010364 26 6 -0.000003286 -0.000002106 0.000009261 27 6 0.000004869 -0.000020057 -0.000003646 28 6 -0.000010010 0.000015191 0.000022125 29 6 0.000004986 0.000002208 -0.000019763 30 6 -0.000000587 0.000026380 0.000017419 31 6 0.000020132 -0.000010438 -0.000025933 32 1 -0.000004140 0.000000864 0.000006010 33 1 0.000000024 0.000004952 -0.000003548 34 1 0.000011473 0.000005484 0.000007092 35 1 0.000002623 -0.000005516 -0.000001072 36 1 0.000000683 -0.000006000 -0.000009557 37 1 0.000004403 0.000005058 -0.000000699 38 1 -0.000000872 0.000006099 0.000003360 39 1 0.000002409 0.000001780 -0.000002387 40 1 0.000001492 -0.000000683 -0.000000883 41 1 0.000000312 -0.000003669 0.000001942 42 1 -0.000005634 -0.000005434 0.000001217 43 1 -0.000011020 0.000004424 -0.000001888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061850 RMS 0.000017252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045292 RMS 0.000008920 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= -1.22D-07 DEPred=-8.72D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.98D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00270 0.00695 0.00931 0.01194 Eigenvalues --- 0.01256 0.01506 0.01571 0.01722 0.01790 Eigenvalues --- 0.01804 0.01857 0.02014 0.02038 0.02074 Eigenvalues --- 0.02074 0.02084 0.02138 0.02143 0.02157 Eigenvalues --- 0.02179 0.02181 0.02195 0.02209 0.02215 Eigenvalues --- 0.02266 0.02296 0.02312 0.02373 0.02449 Eigenvalues --- 0.02475 0.02528 0.02551 0.03558 0.04526 Eigenvalues --- 0.05511 0.06233 0.06678 0.07043 0.07480 Eigenvalues --- 0.08106 0.08423 0.09458 0.12321 0.13021 Eigenvalues --- 0.15796 0.15890 0.15977 0.15996 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16073 0.16369 Eigenvalues --- 0.16519 0.17588 0.20170 0.22036 0.22284 Eigenvalues --- 0.22960 0.23291 0.23501 0.23583 0.23767 Eigenvalues --- 0.23901 0.23981 0.24792 0.24904 0.24971 Eigenvalues --- 0.25007 0.25055 0.25383 0.25868 0.26423 Eigenvalues --- 0.27823 0.28457 0.31226 0.32669 0.34377 Eigenvalues --- 0.34581 0.34674 0.34959 0.35166 0.35324 Eigenvalues --- 0.35369 0.35405 0.35448 0.35531 0.35744 Eigenvalues --- 0.35812 0.35873 0.36494 0.36706 0.38766 Eigenvalues --- 0.40126 0.41156 0.41735 0.42463 0.42547 Eigenvalues --- 0.43565 0.44596 0.45007 0.45544 0.46447 Eigenvalues --- 0.46706 0.46845 0.46930 0.48038 0.49133 Eigenvalues --- 0.49396 0.50335 0.51750 0.52339 0.53596 Eigenvalues --- 0.54082 0.54528 0.55397 0.57144 0.60063 Eigenvalues --- 0.63040 0.68340 1.27439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.24967347D-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: 1.75272 -0.22762 -1.21794 0.69284 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00236520 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000324 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 3.34462 0.00003 -0.00006 0.00007 0.00001 3.34463 R2 3.18477 0.00001 0.00013 -0.00004 0.00009 3.18486 R3 2.54194 -0.00002 -0.00003 -0.00001 -0.00004 2.54191 R4 2.58804 0.00005 -0.00008 0.00009 0.00000 2.58805 R5 1.82625 -0.00002 0.00003 -0.00003 -0.00000 1.82625 R6 2.65864 0.00004 -0.00016 0.00009 -0.00007 2.65857 R7 2.56711 0.00001 -0.00004 0.00003 -0.00001 2.56710 R8 2.49364 -0.00004 -0.00001 -0.00003 -0.00004 2.49360 R9 2.55189 -0.00001 -0.00002 0.00000 -0.00001 2.55188 R10 2.49413 -0.00001 0.00002 -0.00002 0.00000 2.49413 R11 2.54395 0.00002 0.00002 0.00001 0.00003 2.54398 R12 2.72140 -0.00002 0.00000 -0.00003 -0.00003 2.72137 R13 2.53325 -0.00002 -0.00004 -0.00002 -0.00005 2.53320 R14 2.52949 0.00000 0.00004 -0.00002 0.00002 2.52951 R15 2.19579 0.00001 -0.00001 0.00001 0.00000 2.19579 R16 2.04410 -0.00001 -0.00000 -0.00000 -0.00001 2.04409 R17 2.04151 -0.00001 -0.00000 0.00000 0.00000 2.04151 R18 2.92415 -0.00001 -0.00004 -0.00005 -0.00009 2.92405 R19 2.05594 -0.00001 -0.00002 0.00001 -0.00001 2.05593 R20 2.06521 -0.00001 0.00001 -0.00001 -0.00000 2.06521 R21 2.95610 0.00001 0.00028 -0.00009 0.00019 2.95629 R22 2.78986 0.00002 -0.00005 0.00004 -0.00000 2.78986 R23 2.64223 -0.00001 0.00003 -0.00000 0.00003 2.64225 R24 2.63708 0.00001 -0.00002 0.00000 -0.00002 2.63707 R25 2.62038 -0.00000 -0.00002 0.00000 -0.00002 2.62037 R26 2.04780 -0.00001 0.00000 -0.00001 -0.00001 2.04780 R27 2.63930 0.00003 0.00004 -0.00000 0.00004 2.63934 R28 2.61077 -0.00000 -0.00008 0.00004 -0.00004 2.61072 R29 2.05939 -0.00000 -0.00001 0.00000 -0.00001 2.05938 R30 2.58453 -0.00003 0.00000 -0.00001 -0.00001 2.58452 R31 2.61305 -0.00001 0.00007 -0.00003 0.00005 2.61310 R32 2.05088 -0.00001 -0.00001 -0.00000 -0.00001 2.05087 R33 2.65045 -0.00002 -0.00006 0.00001 -0.00005 2.65040 R34 2.04407 -0.00001 -0.00001 0.00000 -0.00000 2.04406 R35 2.77942 0.00002 0.00005 -0.00001 0.00003 2.77945 R36 2.64734 0.00000 0.00001 -0.00001 -0.00000 2.64734 R37 2.64852 0.00002 0.00002 0.00000 0.00002 2.64854 R38 2.61826 -0.00001 -0.00003 0.00001 -0.00002 2.61824 R39 2.04963 -0.00001 -0.00001 -0.00000 -0.00001 2.04962 R40 2.64713 0.00001 0.00001 0.00001 0.00001 2.64714 R41 2.04920 -0.00000 0.00001 -0.00001 0.00000 2.04920 R42 2.64830 0.00001 -0.00001 0.00001 -0.00000 2.64830 R43 2.70179 -0.00002 -0.00000 -0.00002 -0.00002 2.70177 R44 2.61675 -0.00002 -0.00001 -0.00000 -0.00001 2.61674 R45 2.04950 -0.00000 0.00001 -0.00000 0.00000 2.04950 R46 2.04878 -0.00000 -0.00001 0.00000 -0.00000 2.04878 A1 1.55458 -0.00001 0.00003 -0.00004 -0.00001 1.55457 A2 1.90510 0.00001 0.00005 -0.00001 0.00004 1.90514 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78543 -0.00001 -0.00000 -0.00003 -0.00003 1.78540 A5 1.91603 0.00000 -0.00001 0.00003 0.00002 1.91605 A6 2.11205 -0.00002 -0.00000 -0.00004 -0.00004 2.11201 A7 2.25429 0.00002 0.00001 0.00001 0.00003 2.25431 A8 1.95757 0.00000 0.00003 -0.00002 0.00001 1.95758 A9 2.01076 0.00001 0.00001 0.00002 0.00003 2.01078 A10 2.15124 -0.00000 0.00001 0.00000 0.00001 2.15126 A11 2.12116 -0.00001 -0.00002 -0.00002 -0.00004 2.12112 A12 1.92532 0.00000 0.00000 -0.00002 -0.00001 1.92531 A13 2.21658 -0.00000 -0.00007 0.00004 -0.00003 2.21655 A14 2.14128 -0.00000 0.00006 -0.00002 0.00004 2.14132 A15 1.95567 -0.00000 0.00003 -0.00005 -0.00002 1.95565 A16 1.87833 0.00000 0.00002 0.00001 0.00003 1.87835 A17 1.90941 0.00001 -0.00002 0.00002 0.00000 1.90941 A18 1.92194 -0.00000 -0.00002 0.00001 -0.00000 1.92193 A19 1.88423 -0.00000 -0.00004 0.00000 -0.00004 1.88419 A20 1.91424 0.00000 0.00003 0.00001 0.00004 1.91428 A21 1.83764 -0.00001 0.00007 -0.00007 -0.00001 1.83763 A22 1.95399 0.00001 -0.00005 0.00008 0.00003 1.95402 A23 1.95750 -0.00001 0.00013 -0.00005 0.00009 1.95759 A24 1.93303 0.00000 0.00007 0.00002 0.00008 1.93311 A25 1.94190 0.00001 0.00026 -0.00002 0.00024 1.94214 A26 1.84214 -0.00001 -0.00046 0.00005 -0.00042 1.84172 A27 2.09313 -0.00000 -0.00012 0.00009 -0.00003 2.09310 A28 2.12554 -0.00000 0.00003 -0.00006 -0.00002 2.12552 A29 2.06309 0.00000 0.00009 -0.00005 0.00004 2.06313 A30 2.07540 -0.00000 -0.00004 0.00001 -0.00003 2.07538 A31 2.13786 -0.00001 0.00007 -0.00005 0.00002 2.13789 A32 2.06819 0.00001 -0.00004 0.00004 -0.00001 2.06818 A33 2.06500 0.00000 0.00002 0.00001 0.00003 2.06503 A34 2.09025 0.00000 -0.00003 0.00001 -0.00003 2.09022 A35 2.12651 -0.00000 0.00001 -0.00001 -0.00000 2.12651 A36 2.07117 -0.00000 -0.00005 0.00005 -0.00000 2.07117 A37 2.06491 -0.00000 0.00006 -0.00006 0.00000 2.06491 A38 2.14543 0.00000 -0.00002 0.00002 -0.00001 2.14542 A39 2.08787 -0.00000 0.00013 -0.00010 0.00003 2.08790 A40 2.05154 -0.00000 0.00012 -0.00009 0.00003 2.05157 A41 2.09324 -0.00001 0.00003 -0.00003 -0.00000 2.09324 A42 2.13770 0.00001 -0.00014 0.00010 -0.00004 2.13766 A43 2.22919 -0.00002 0.00002 -0.00002 -0.00000 2.22919 A44 2.04263 -0.00000 -0.00001 -0.00003 -0.00003 2.04260 A45 2.01131 0.00002 -0.00001 0.00004 0.00003 2.01134 A46 1.96735 0.00000 -0.00001 0.00002 0.00001 1.96736 A47 2.19029 -0.00001 0.00000 -0.00002 -0.00002 2.19027 A48 2.12429 0.00001 0.00001 0.00000 0.00001 2.12430 A49 1.94845 0.00000 -0.00005 0.00003 -0.00002 1.94843 A50 2.09962 0.00000 -0.00005 -0.00001 -0.00006 2.09956 A51 2.23509 -0.00000 0.00011 -0.00002 0.00009 2.23517 A52 1.99678 0.00001 0.00001 0.00000 0.00002 1.99680 A53 2.09782 0.00000 -0.00007 0.00000 -0.00007 2.09775 A54 2.18853 -0.00001 0.00006 -0.00001 0.00005 2.18858 A55 2.12255 0.00000 0.00006 0.00000 0.00006 2.12261 A56 2.08021 -0.00000 -0.00001 -0.00001 -0.00002 2.08019 A57 2.08042 -0.00000 -0.00005 0.00001 -0.00004 2.08039 A58 2.10511 0.00000 0.00004 -0.00001 0.00002 2.10513 A59 2.10846 0.00000 0.00001 0.00001 0.00002 2.10848 A60 2.06960 -0.00000 -0.00004 -0.00000 -0.00004 2.06956 A61 2.08937 -0.00000 0.00001 0.00000 0.00001 2.08938 A62 2.09985 0.00000 0.00001 -0.00001 0.00000 2.09985 A63 2.09397 0.00000 -0.00002 0.00000 -0.00001 2.09395 A64 2.09685 0.00000 -0.00003 0.00000 -0.00003 2.09682 A65 2.09220 -0.00000 0.00001 -0.00001 0.00001 2.09220 A66 2.09414 0.00000 0.00002 0.00000 0.00002 2.09416 A67 2.08876 -0.00000 0.00003 -0.00001 0.00002 2.08877 A68 2.09356 0.00000 -0.00002 0.00000 -0.00002 2.09355 A69 2.10087 -0.00000 -0.00001 0.00001 -0.00000 2.10086 A70 2.10586 0.00000 0.00001 0.00000 0.00002 2.10588 A71 2.07845 -0.00000 -0.00002 -0.00001 -0.00002 2.07843 A72 2.09887 0.00000 0.00000 0.00000 0.00001 2.09888 A73 3.14130 -0.00000 0.00000 -0.00001 -0.00000 3.14130 A74 3.14151 -0.00001 0.00008 -0.00020 -0.00011 3.14140 D1 -0.00550 0.00000 0.00002 0.00008 0.00010 -0.00539 D2 3.08266 -0.00000 0.00002 -0.00000 0.00002 3.08267 D3 0.00030 -0.00000 0.00006 -0.00009 -0.00003 0.00027 D4 3.13461 0.00000 0.00033 -0.00001 0.00033 3.13493 D5 -2.86400 -0.00001 -0.00008 -0.00026 -0.00035 -2.86434 D6 -0.76233 -0.00001 0.00001 -0.00025 -0.00023 -0.76256 D7 1.30477 -0.00001 -0.00052 -0.00016 -0.00069 1.30409 D8 0.00243 -0.00000 0.00012 -0.00013 -0.00001 0.00242 D9 3.13666 0.00000 0.00001 -0.00001 0.00000 3.13666 D10 -0.00529 -0.00000 -0.00007 0.00008 0.00000 -0.00528 D11 3.13724 0.00000 -0.00004 0.00004 -0.00001 3.13723 D12 -0.00463 -0.00000 0.00006 -0.00007 -0.00001 -0.00463 D13 -3.10667 -0.00000 0.00003 -0.00011 -0.00007 -3.10674 D14 0.00134 0.00000 -0.00011 0.00012 0.00001 0.00135 D15 -3.13302 -0.00000 -0.00000 0.00000 -0.00000 -3.13302 D16 0.00658 0.00000 0.00001 -0.00001 0.00000 0.00658 D17 -3.13589 -0.00000 -0.00002 0.00003 0.00001 -3.13588 D18 3.10446 0.00000 0.00004 0.00003 0.00007 3.10453 D19 -0.03802 0.00000 0.00001 0.00007 0.00009 -0.03793 D20 1.78204 0.00000 -0.00001 0.00001 -0.00000 1.78204 D21 -0.33332 0.00000 -0.00002 0.00002 -0.00000 -0.33332 D22 -2.41212 -0.00000 -0.00006 -0.00001 -0.00006 -2.41218 D23 -1.31155 -0.00000 -0.00004 -0.00004 -0.00008 -1.31163 D24 2.85628 0.00000 -0.00006 -0.00003 -0.00008 2.85620 D25 0.77748 -0.00000 -0.00009 -0.00005 -0.00015 0.77733 D26 0.00936 -0.00000 -0.00010 -0.00005 -0.00016 0.00920 D27 -3.08109 0.00000 -0.00010 0.00003 -0.00007 -3.08117 D28 -0.00929 -0.00000 0.00016 -0.00002 0.00014 -0.00915 D29 -3.14085 -0.00000 0.00001 0.00001 0.00002 -3.14083 D30 1.14658 0.00001 -0.00006 0.00012 0.00006 1.14664 D31 -0.96884 -0.00000 -0.00007 0.00006 -0.00001 -0.96885 D32 -3.01203 -0.00000 0.00030 0.00000 0.00030 -3.01173 D33 -3.04659 0.00001 -0.00002 0.00010 0.00008 -3.04651 D34 1.12118 -0.00000 -0.00003 0.00004 0.00001 1.12119 D35 -0.92201 -0.00000 0.00033 -0.00001 0.00032 -0.92169 D36 -0.95714 0.00000 -0.00002 0.00012 0.00010 -0.95704 D37 -3.07255 -0.00000 -0.00003 0.00006 0.00002 -3.07252 D38 1.16745 -0.00001 0.00033 0.00000 0.00034 1.16778 D39 -0.04456 -0.00000 0.00024 -0.00001 0.00023 -0.04433 D40 -3.12758 -0.00000 0.00013 0.00020 0.00033 -3.12725 D41 2.00063 -0.00000 0.00033 -0.00004 0.00029 2.00091 D42 -1.08240 -0.00000 0.00023 0.00017 0.00039 -1.08200 D43 -2.17895 0.00001 0.00041 -0.00003 0.00037 -2.17857 D44 1.02122 0.00001 0.00030 0.00018 0.00048 1.02170 D45 0.09420 0.00000 -0.00084 0.00027 -0.00057 0.09364 D46 -3.03595 0.00000 -0.00042 0.00018 -0.00024 -3.03620 D47 -1.95906 0.00001 -0.00118 0.00041 -0.00078 -1.95983 D48 1.19397 0.00001 -0.00077 0.00032 -0.00045 1.19352 D49 2.22633 0.00000 -0.00113 0.00037 -0.00076 2.22558 D50 -0.90383 0.00000 -0.00071 0.00028 -0.00043 -0.90426 D51 -3.10788 0.00000 0.00009 0.00010 0.00019 -3.10768 D52 -0.03044 0.00000 -0.00016 0.00014 -0.00001 -0.03046 D53 -0.02278 0.00000 0.00019 -0.00010 0.00009 -0.02269 D54 3.05465 -0.00000 -0.00006 -0.00006 -0.00012 3.05453 D55 0.05834 0.00000 -0.00013 0.00010 -0.00004 0.05830 D56 -3.12358 -0.00001 -0.00005 -0.00027 -0.00032 -3.12390 D57 -3.02565 0.00000 -0.00023 0.00030 0.00007 -3.02558 D58 0.07561 -0.00000 -0.00015 -0.00007 -0.00021 0.07540 D59 3.13901 0.00000 0.00008 -0.00004 0.00003 3.13904 D60 -0.06001 0.00000 -0.00015 0.00016 0.00001 -0.06000 D61 0.05899 0.00001 0.00031 -0.00007 0.00023 0.05922 D62 -3.14003 0.00000 0.00008 0.00012 0.00021 -3.13982 D63 -3.10786 -0.00000 -0.00018 0.00017 -0.00002 -3.10787 D64 0.09421 -0.00000 0.00003 -0.00001 0.00002 0.09423 D65 0.09197 -0.00000 0.00004 -0.00004 0.00001 0.09198 D66 -2.98915 -0.00000 0.00026 -0.00021 0.00005 -2.98910 D67 -0.03930 -0.00000 0.00001 -0.00013 -0.00012 -0.03942 D68 3.03886 -0.00000 -0.00021 0.00005 -0.00017 3.03869 D69 3.05621 -0.00000 0.00013 -0.00019 -0.00006 3.05615 D70 -0.04412 0.00001 0.00005 0.00019 0.00023 -0.04389 D71 0.08415 0.00000 0.00083 -0.00006 0.00078 0.08492 D72 -3.11539 0.00000 0.00083 -0.00015 0.00068 -3.11471 D73 -3.06871 0.00001 0.00043 0.00003 0.00046 -3.06825 D74 0.01494 0.00000 0.00042 -0.00006 0.00036 0.01530 D75 0.00502 0.00000 -0.00014 0.00008 -0.00006 0.00496 D76 3.13597 0.00000 0.00001 0.00006 0.00007 3.13604 D77 -3.12859 -0.00000 -0.00044 -0.00001 -0.00044 -3.12903 D78 0.00237 -0.00000 -0.00028 -0.00004 -0.00032 0.00205 D79 -3.07958 -0.00001 -0.00323 -0.00018 -0.00341 -3.08299 D80 0.06230 -0.00001 -0.00313 -0.00018 -0.00331 0.05899 D81 0.07322 -0.00001 -0.00339 -0.00015 -0.00354 0.06968 D82 -3.06808 -0.00001 -0.00329 -0.00015 -0.00344 -3.07152 D83 -3.13870 -0.00000 0.00000 -0.00000 -0.00000 -3.13870 D84 0.00826 -0.00000 -0.00024 -0.00002 -0.00026 0.00800 D85 0.00261 -0.00000 -0.00010 -0.00001 -0.00011 0.00250 D86 -3.13362 -0.00000 -0.00035 -0.00002 -0.00037 -3.13399 D87 3.13899 0.00000 -0.00001 0.00000 -0.00000 3.13899 D88 -0.00139 -0.00000 -0.00003 0.00000 -0.00002 -0.00141 D89 -0.00232 0.00000 0.00009 0.00001 0.00010 -0.00222 D90 3.14048 0.00000 0.00007 0.00001 0.00008 3.14056 D91 -0.00094 -0.00000 0.00005 -0.00001 0.00004 -0.00090 D92 -3.14079 -0.00000 -0.00004 -0.00001 -0.00005 -3.14084 D93 3.13541 0.00000 0.00028 0.00001 0.00030 3.13570 D94 -0.00444 0.00000 0.00020 0.00001 0.00020 -0.00424 D95 -0.00104 0.00000 0.00002 0.00001 0.00003 -0.00101 D96 3.14117 0.00000 -0.00002 0.00001 -0.00001 3.14116 D97 3.13881 0.00000 0.00011 0.00002 0.00012 3.13893 D98 -0.00217 0.00000 0.00006 0.00001 0.00008 -0.00209 D99 0.00132 -0.00000 -0.00003 -0.00001 -0.00004 0.00129 D100 -3.14104 0.00000 -0.00001 -0.00000 -0.00001 -3.14105 D101 -3.14089 -0.00000 0.00001 -0.00001 0.00001 -3.14088 D102 -0.00006 -0.00000 0.00003 0.00000 0.00003 -0.00003 D103 0.00037 0.00000 -0.00003 -0.00000 -0.00003 0.00034 D104 3.14074 0.00000 -0.00001 0.00000 -0.00001 3.14073 D105 -3.14044 -0.00000 -0.00005 -0.00001 -0.00005 -3.14050 D106 -0.00008 -0.00000 -0.00003 -0.00001 -0.00003 -0.00011 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.014422 0.000006 NO RMS Displacement 0.002365 0.000004 NO Predicted change in Energy=-6.042476D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196578 5.352311 7.722398 2 9 0 -0.354327 7.414494 1.490239 3 9 0 2.969049 10.151983 4.811888 4 8 0 2.744049 5.923548 5.048160 5 1 0 1.798218 5.734366 4.988517 6 7 0 5.147785 6.094495 1.613448 7 7 0 4.904170 8.153781 2.516041 8 7 0 4.750406 7.199776 3.459333 9 7 0 1.891307 7.722666 8.747365 10 7 0 -0.116409 9.158558 15.935471 11 6 0 5.140850 7.440616 1.430983 12 6 0 4.893829 5.982103 2.903451 13 6 0 4.427972 7.546373 4.819389 14 6 0 2.931747 7.314878 5.138751 15 6 0 2.022825 8.094514 4.132082 16 6 0 1.198550 7.391678 3.247993 17 6 0 0.432085 8.102745 2.337124 18 6 0 0.407675 9.499165 2.326096 19 6 0 1.253911 10.183592 3.177027 20 6 0 2.056493 9.486367 4.037406 21 6 0 2.581773 7.838266 6.474089 22 6 0 2.215441 7.117589 7.595935 23 6 0 1.756370 5.500496 9.342485 24 6 0 1.640372 6.844576 9.726001 25 6 0 1.265920 7.318609 11.067045 26 6 0 1.064456 6.429341 12.130608 27 6 0 0.708737 6.898415 13.384832 28 6 0 0.549998 8.274681 13.592084 29 6 0 0.751329 9.173194 12.535620 30 6 0 1.106322 8.693717 11.286009 31 6 0 0.182471 8.762462 14.884788 32 1 0 5.321447 7.910403 0.473521 33 1 0 4.806034 5.067391 3.471504 34 1 0 1.178335 6.308999 3.206918 35 1 0 -0.320061 9.998320 1.686676 36 1 0 2.600438 8.915817 6.601959 37 1 0 1.593929 4.618143 9.946702 38 1 0 1.187799 5.360701 11.992137 39 1 0 0.554698 6.205725 14.204806 40 1 0 0.628095 10.238167 12.699606 41 1 0 1.263626 9.380359 10.461877 42 1 0 4.683176 8.594367 4.961556 43 1 0 5.017535 6.928256 5.501072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042692 0.000000 3 F 5.666095 5.438017 0.000000 4 O 2.788832 4.947894 4.241004 0.000000 5 H 2.789043 4.437817 4.573553 0.966407 0.000000 6 N 6.824934 5.659577 5.607150 4.195762 4.768688 7 N 6.502725 5.408383 3.606719 4.006456 4.649048 8 N 5.301781 5.475558 3.703805 2.859825 3.633352 9 N 2.600449 7.602876 4.748799 4.200965 4.253345 10 N 9.343019 14.552082 11.586243 11.712431 11.628701 11 C 7.253389 5.495559 4.847552 4.596751 5.171124 12 C 5.558241 5.620680 4.973411 3.037229 3.740546 13 C 4.268546 5.828465 2.986255 2.349786 3.198059 14 C 3.326766 4.911196 2.856116 1.406853 1.950763 15 C 4.521088 3.618371 2.364457 2.464235 2.520759 16 C 5.017507 2.345558 3.633142 2.790085 2.477036 17 C 6.299166 1.345120 4.093901 4.176576 3.808598 18 C 7.036807 2.371742 3.628494 5.064910 4.816203 19 C 6.700022 3.619336 2.369698 4.885655 4.834602 20 C 5.539784 4.073422 1.369535 3.766701 3.879282 21 C 2.808313 5.799916 2.875097 2.392854 2.692077 22 C 1.769903 6.631092 4.186454 2.862921 2.980941 23 C 1.685356 8.353215 6.605546 4.426704 4.360446 24 C 2.559424 8.493021 6.070654 4.893730 4.868392 25 C 3.989878 9.713373 7.075002 6.352798 6.304100 26 C 4.676967 10.779653 8.429069 7.296432 7.213242 27 C 6.055351 11.953149 9.444050 8.636721 8.546349 28 C 6.760525 12.166034 9.298813 9.129092 9.057187 29 C 6.313082 11.239037 8.095205 8.401975 8.359443 30 C 5.005296 9.986342 6.892789 7.019027 6.992488 31 C 8.184473 13.472903 10.543201 10.553689 10.474549 32 H 8.297883 5.787405 5.420322 5.614081 6.126457 33 H 4.996052 6.005300 5.569939 2.733246 3.434114 34 H 4.726693 2.553068 4.533334 2.447490 1.971941 35 H 8.021771 2.591509 4.539693 6.106727 5.794011 36 H 3.757268 6.092149 2.206430 3.374698 3.656280 37 H 2.418619 9.117403 7.673374 5.198324 5.086383 38 H 4.387297 10.811386 8.813921 7.138454 7.040094 39 H 6.741343 12.804205 10.470385 9.418973 9.311741 40 H 7.148730 11.601215 8.228219 9.035365 9.006348 41 H 4.959872 9.325915 5.951995 6.591626 6.598237 42 H 4.931160 6.230455 2.320948 3.301664 4.062427 43 H 3.921184 6.721615 3.881196 2.526521 3.471612 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187886 1.350395 0.000000 9 N 8.009268 6.934883 6.034165 0.000000 10 N 15.563436 14.363039 13.534280 7.600103 0.000000 11 C 1.358449 1.319838 2.079580 8.010527 15.523217 12 C 1.319558 2.205987 1.346218 6.796766 14.318725 13 C 3.592233 2.429222 1.440085 4.679182 12.116840 14 C 4.339115 3.387155 2.478147 3.777685 11.369238 15 C 4.484302 3.304126 2.948363 4.632107 12.042778 16 C 4.466641 3.853333 3.563309 5.552708 12.877231 17 C 5.176351 4.475954 4.552209 6.585209 13.650297 18 C 5.879481 4.697298 5.042889 6.825673 13.623721 19 C 5.858989 4.228644 4.605251 6.122998 12.872698 20 C 5.190034 3.492793 3.580480 5.032062 12.099294 21 C 5.766367 4.599916 3.768209 2.378632 9.926787 22 C 6.740587 5.840230 4.852245 1.340512 8.896681 23 C 8.461238 7.971757 6.816399 2.304434 7.768924 24 C 8.870067 8.021841 7.004971 1.338558 6.855531 25 C 10.292611 9.330276 8.368576 2.436244 5.384962 26 C 11.286999 10.495570 9.453614 3.715199 4.829083 27 C 12.606225 11.717859 10.721074 4.856331 3.506404 28 C 13.014630 11.901772 11.021411 5.057186 2.591678 29 C 12.169678 10.893910 10.112665 4.213604 3.508870 30 C 10.800362 9.572227 8.761739 2.829109 4.829973 31 C 14.418767 13.253333 12.403590 6.455172 1.161962 32 H 2.151073 2.098867 3.121883 8.958661 16.437764 33 H 2.150374 3.232390 2.133145 6.586412 14.011372 34 H 4.282721 4.214544 3.690107 5.762234 13.107723 35 H 6.718821 5.602032 6.056715 7.740936 14.274972 36 H 6.271689 4.752116 4.176513 2.555239 9.723920 37 H 9.178923 8.869789 7.662515 3.341393 7.707527 38 H 11.132705 10.555051 9.427784 4.074597 5.628016 39 H 13.403400 12.622997 11.578312 5.819905 3.487808 40 H 12.668880 11.239862 10.564465 4.852181 3.491513 41 H 10.206777 8.825779 8.120850 2.466066 5.649240 42 H 4.204171 2.494694 2.050873 4.784009 11.990877 43 H 3.978159 3.228804 2.076964 4.576331 11.840958 11 12 13 14 15 11 C 0.000000 12 C 2.087209 0.000000 13 C 3.464199 2.516899 0.000000 14 C 4.317811 3.259236 1.547343 0.000000 15 C 4.176793 3.770209 2.560777 1.564402 0.000000 16 C 4.341158 3.969974 3.594771 2.566094 1.398220 17 C 4.840659 4.972425 4.736908 3.836425 2.398415 18 C 5.238492 5.729629 5.117880 4.364983 2.800596 19 C 5.067631 5.565641 4.441502 3.859147 2.422314 20 C 4.526787 4.649322 3.162117 2.587353 1.395476 21 C 5.669209 4.641164 2.496335 1.476328 2.421381 22 C 6.831472 5.521096 3.576082 2.567055 3.604132 23 C 8.821034 7.178911 5.637506 4.727037 5.826511 24 C 9.023078 7.607630 5.686658 4.788705 5.744611 25 C 10.386706 9.032843 7.005973 6.157895 7.019163 26 C 11.494418 10.000228 8.124957 7.290886 8.226038 27 C 12.760569 11.323161 9.360522 8.550618 9.421829 28 C 13.025513 11.763149 9.619215 8.834750 9.575664 29 C 12.065766 10.960021 8.700832 7.932291 8.567364 30 C 10.722371 9.589857 7.359819 6.559128 7.237244 31 C 14.399225 13.171170 10.991606 10.229333 10.929490 32 H 1.081688 3.131415 4.451672 5.275385 4.929490 33 H 3.147702 1.080320 2.846941 3.368065 4.164863 34 H 4.487319 3.742172 3.832923 2.796109 2.181090 35 H 6.035626 6.692921 6.194332 5.449031 3.885049 36 H 5.947177 5.248361 2.897036 2.194026 2.666171 37 H 9.646993 7.896652 6.549479 5.672612 6.788145 38 H 11.466937 9.834887 8.168488 7.336829 8.363700 39 H 13.628218 12.107795 10.241370 9.437899 10.352908 40 H 12.456851 11.501097 9.153286 8.427275 8.941085 41 H 10.017611 9.047449 6.724156 5.948489 6.503545 42 H 3.742400 3.332281 1.087949 2.176233 2.831138 43 H 4.104065 2.767336 1.092861 2.152037 3.493219 16 17 18 19 20 16 C 0.000000 17 C 1.386638 0.000000 18 C 2.432464 1.396678 0.000000 19 C 2.793364 2.389720 1.381535 0.000000 20 C 2.397282 2.728382 2.376415 1.367667 0.000000 21 C 3.538424 4.669645 4.969018 4.258449 2.988240 22 C 4.473678 5.639680 6.058971 5.463668 4.277792 23 C 6.405511 7.589500 8.187677 7.758655 6.642372 24 C 6.516066 7.591999 7.957700 7.361212 6.285883 25 C 7.819684 8.804639 9.049619 8.394085 7.398649 26 C 8.935599 9.955526 10.294836 9.710660 8.708012 27 C 10.160646 11.116600 11.364426 10.737266 9.792257 28 C 10.401949 11.256891 11.333231 10.611920 9.748312 29 C 9.467515 10.259489 10.220506 9.426386 8.603556 30 C 8.143311 8.993686 9.023132 8.246036 7.353460 31 C 11.761227 12.567474 12.582297 11.842266 11.031849 32 H 4.996504 5.236017 5.486470 5.387132 5.083785 33 H 4.297233 5.443494 6.348082 6.235368 5.235224 34 H 1.083647 2.128604 3.398077 3.875446 3.399491 35 H 3.396833 2.140564 1.089777 2.175514 3.381721 36 H 3.941748 4.853005 4.840610 3.892370 2.682971 37 H 7.260959 8.449734 9.127169 8.770310 7.670290 38 H 8.976917 10.065246 10.543616 10.048423 9.002971 39 H 11.039601 12.018968 12.327698 11.744115 10.788606 40 H 9.887412 10.582036 10.402136 9.543277 8.811313 41 H 7.483263 8.266521 8.181547 7.329005 6.474080 42 H 4.065141 5.020070 5.103353 4.179717 2.923898 43 H 4.458225 5.693535 6.159615 5.492109 4.177800 21 22 23 24 25 21 C 0.000000 22 C 1.382792 0.000000 23 C 3.791326 2.424082 0.000000 24 C 3.528255 2.223156 1.402531 0.000000 25 C 4.805909 3.604248 2.553465 1.470823 0.000000 26 C 6.023581 4.728817 3.019127 2.507236 1.400911 27 C 7.221492 5.985776 4.403667 3.775961 2.420568 28 C 7.415148 6.329800 5.216372 4.263885 2.793285 29 C 6.471068 5.547038 4.969400 3.755905 2.420951 30 C 5.105225 4.163048 3.794273 2.477530 1.401548 31 C 8.794921 7.743768 6.620778 5.693579 4.223000 32 H 6.596806 7.810545 9.857787 10.014724 11.358710 33 H 4.651946 5.284450 6.629966 7.231773 8.677133 34 H 3.870750 4.581799 6.215544 6.557345 7.925187 35 H 6.000483 7.046044 9.118849 8.855515 9.883699 36 H 1.085273 2.090416 4.459524 3.869290 4.926358 37 H 4.837775 3.487063 1.081671 2.237827 2.941986 38 H 6.207281 4.844511 2.713571 2.746284 2.166865 39 H 8.157096 6.875081 5.058016 4.652581 3.404393 40 H 6.952226 6.189114 5.915133 4.624229 3.405275 41 H 4.474150 3.773554 4.068068 2.667142 2.148732 42 H 2.697284 3.900070 6.109891 5.917801 7.112116 43 H 2.776295 3.503716 5.237380 5.409460 6.723618 26 27 28 29 30 26 C 0.000000 27 C 1.385512 0.000000 28 C 2.409535 1.400807 0.000000 29 C 2.791203 2.428496 1.401419 0.000000 30 C 2.417126 2.790383 2.408956 1.384719 0.000000 31 C 3.715758 2.449795 1.429716 2.451711 3.716105 32 H 12.498128 13.747842 13.964102 12.960512 11.631456 33 H 9.530708 10.881845 11.437950 10.745066 9.375745 34 H 8.925228 10.205776 10.588220 9.767837 8.424000 35 H 11.123409 12.145562 12.060957 10.932900 9.792025 36 H 6.253620 7.325012 7.312811 6.220433 4.921589 37 H 2.886213 4.219472 5.267721 5.306691 4.317616 38 H 1.084610 2.129241 3.384953 3.875692 3.407969 39 H 2.147593 1.084392 2.157784 3.410384 3.874761 40 H 3.875736 3.410276 2.158215 1.084549 2.147623 41 H 3.396004 3.874482 3.395583 2.146107 1.084166 42 H 8.317318 9.466995 9.574517 8.553415 7.266530 43 H 7.734759 8.984447 9.340033 8.527903 7.202773 31 32 33 34 35 31 C 0.000000 32 H 15.323828 0.000000 33 H 12.856668 4.163685 0.000000 34 H 11.974301 5.215490 3.843410 0.000000 35 H 13.265370 6.136592 7.333248 4.262325 0.000000 36 H 8.629909 6.780303 5.429069 4.510453 5.819032 37 H 6.599416 10.699277 7.242073 6.961063 10.041797 38 H 4.577127 12.500662 9.261686 8.836257 11.401039 39 H 2.671672 14.634754 11.600579 11.016040 13.109255 40 H 2.674193 13.301248 11.373213 10.288453 11.056272 41 H 4.594870 10.880899 8.945148 7.878767 8.938350 42 H 10.897483 4.584502 3.830785 4.537133 6.142337 43 H 10.714302 5.131593 2.761648 4.515095 7.243262 36 37 38 39 40 36 H 0.000000 37 H 5.538084 0.000000 38 H 6.609722 2.213626 0.000000 39 H 8.326640 4.661746 2.451691 0.000000 40 H 6.543703 6.332140 4.960188 4.304835 0.000000 41 H 4.111184 4.801376 4.301755 4.958871 2.479348 42 H 2.670590 7.085583 8.491367 10.401328 8.889498 43 H 3.317335 6.068058 7.697923 9.807851 9.057681 41 42 43 41 H 0.000000 42 H 6.524158 0.000000 43 H 6.686870 1.782919 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167374 0.0585159 0.0554186 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6172434680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.003308 -0.001824 0.001063 Rot= 1.000000 0.000031 -0.000008 -0.000120 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 4.00D-15 for 2838. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2904 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2485 1737. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856077 A.U. after 8 cycles NFock= 8 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 0.000000175 -0.000024627 0.000001679 2 9 0.000002113 0.000002416 0.000012030 3 9 0.000020625 0.000019386 0.000022503 4 8 -0.000031260 -0.000049081 -0.000011148 5 1 0.000019285 -0.000000756 0.000010721 6 7 -0.000001507 -0.000013182 0.000013641 7 7 0.000001048 -0.000005245 -0.000007371 8 7 -0.000013270 0.000000423 0.000022162 9 7 -0.000001507 -0.000011130 -0.000020001 10 7 -0.000002091 0.000004031 0.000011715 11 6 0.000000157 0.000014939 -0.000003408 12 6 0.000005487 -0.000006020 -0.000031883 13 6 0.000012713 -0.000005722 0.000000177 14 6 0.000011296 0.000074008 -0.000022667 15 6 0.000006108 -0.000031396 0.000009562 16 6 -0.000006860 0.000007234 -0.000008420 17 6 -0.000003721 -0.000027948 -0.000017378 18 6 -0.000006680 0.000021024 0.000006267 19 6 0.000022836 0.000003254 0.000023239 20 6 -0.000045893 -0.000005218 -0.000054026 21 6 -0.000013293 -0.000010877 0.000027178 22 6 0.000006234 0.000039081 0.000002208 23 6 0.000002724 0.000008883 0.000001937 24 6 0.000004366 -0.000009618 -0.000002817 25 6 -0.000000150 -0.000007957 0.000009153 26 6 0.000000232 -0.000007815 0.000001457 27 6 0.000002038 -0.000012001 0.000006500 28 6 -0.000003325 0.000006037 0.000013033 29 6 0.000003119 0.000009623 -0.000012411 30 6 0.000000690 0.000016578 0.000010688 31 6 0.000010884 -0.000008953 -0.000024518 32 1 -0.000003477 -0.000000878 0.000002310 33 1 -0.000000140 0.000007998 0.000001004 34 1 0.000007238 0.000002309 0.000014511 35 1 -0.000000776 -0.000005961 -0.000001334 36 1 -0.000003803 -0.000003192 -0.000007636 37 1 0.000003795 0.000003120 -0.000000433 38 1 -0.000000482 0.000006736 0.000003830 39 1 0.000002949 0.000001277 -0.000003399 40 1 0.000001826 -0.000001861 -0.000001847 41 1 -0.000000532 -0.000001779 0.000002999 42 1 -0.000000231 -0.000004545 0.000000450 43 1 -0.000008941 0.000007406 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074008 RMS 0.000015292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050520 RMS 0.000007242 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= -8.12D-08 DEPred=-6.04D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.33D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00268 0.00549 0.00908 0.01196 Eigenvalues --- 0.01281 0.01492 0.01574 0.01721 0.01792 Eigenvalues --- 0.01809 0.01854 0.02019 0.02041 0.02059 Eigenvalues --- 0.02074 0.02076 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02186 0.02209 0.02213 0.02218 Eigenvalues --- 0.02294 0.02309 0.02322 0.02393 0.02434 Eigenvalues --- 0.02479 0.02530 0.02549 0.03631 0.04502 Eigenvalues --- 0.05523 0.06223 0.06713 0.07056 0.07542 Eigenvalues --- 0.08006 0.08421 0.09421 0.12360 0.13159 Eigenvalues --- 0.15757 0.15848 0.15982 0.15995 0.16000 Eigenvalues --- 0.16004 0.16005 0.16007 0.16079 0.16379 Eigenvalues --- 0.16604 0.17610 0.20200 0.22036 0.22311 Eigenvalues --- 0.22932 0.23294 0.23587 0.23754 0.23835 Eigenvalues --- 0.23884 0.24033 0.24599 0.24925 0.24997 Eigenvalues --- 0.25049 0.25125 0.25366 0.25867 0.26704 Eigenvalues --- 0.27567 0.28265 0.31606 0.32827 0.34406 Eigenvalues --- 0.34595 0.34774 0.34966 0.35169 0.35326 Eigenvalues --- 0.35371 0.35435 0.35453 0.35528 0.35738 Eigenvalues --- 0.35811 0.35893 0.36494 0.36559 0.38820 Eigenvalues --- 0.40000 0.41181 0.41749 0.42465 0.42516 Eigenvalues --- 0.43794 0.44600 0.45389 0.45574 0.46486 Eigenvalues --- 0.46685 0.46837 0.46994 0.48170 0.49065 Eigenvalues --- 0.49254 0.50232 0.51859 0.52340 0.52996 Eigenvalues --- 0.54046 0.54500 0.55505 0.56976 0.59769 Eigenvalues --- 0.62054 0.66363 1.27464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.20677039D-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: 1.89849 -0.79011 -0.48995 0.38157 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00100676 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34463 0.00002 0.00007 0.00001 0.00008 3.34471 R2 3.18486 -0.00000 0.00008 -0.00003 0.00005 3.18491 R3 2.54191 -0.00001 -0.00004 0.00001 -0.00003 2.54187 R4 2.58805 0.00004 0.00004 0.00004 0.00007 2.58812 R5 1.82625 -0.00002 -0.00001 0.00000 -0.00001 1.82624 R6 2.65857 0.00005 0.00000 0.00005 0.00006 2.65862 R7 2.56710 0.00001 0.00000 0.00000 0.00001 2.56710 R8 2.49360 -0.00001 -0.00006 0.00002 -0.00004 2.49356 R9 2.55188 0.00000 -0.00001 0.00000 -0.00000 2.55187 R10 2.49413 -0.00000 -0.00000 0.00000 -0.00000 2.49413 R11 2.54398 0.00001 0.00004 -0.00001 0.00003 2.54402 R12 2.72137 -0.00000 -0.00005 0.00003 -0.00002 2.72135 R13 2.53320 -0.00001 -0.00005 0.00000 -0.00005 2.53315 R14 2.52951 0.00001 0.00001 0.00001 0.00002 2.52953 R15 2.19579 0.00001 0.00001 -0.00000 0.00000 2.19579 R16 2.04409 -0.00000 -0.00001 0.00000 -0.00001 2.04409 R17 2.04151 -0.00001 -0.00000 -0.00001 -0.00001 2.04150 R18 2.92405 -0.00000 -0.00007 0.00004 -0.00004 2.92402 R19 2.05593 -0.00000 -0.00002 0.00000 -0.00001 2.05591 R20 2.06521 -0.00001 -0.00001 -0.00000 -0.00001 2.06519 R21 2.95629 -0.00001 0.00012 -0.00008 0.00004 2.95633 R22 2.78986 0.00001 0.00003 -0.00000 0.00003 2.78989 R23 2.64225 -0.00001 0.00000 -0.00001 -0.00000 2.64225 R24 2.63707 0.00001 -0.00001 0.00002 0.00001 2.63708 R25 2.62037 -0.00000 -0.00001 0.00000 -0.00001 2.62036 R26 2.04780 -0.00000 -0.00001 0.00000 -0.00001 2.04779 R27 2.63934 0.00002 0.00005 0.00000 0.00005 2.63939 R28 2.61072 0.00001 -0.00003 0.00003 -0.00001 2.61072 R29 2.05938 -0.00000 -0.00001 0.00001 -0.00000 2.05938 R30 2.58452 -0.00003 -0.00004 -0.00001 -0.00004 2.58447 R31 2.61310 -0.00001 0.00002 -0.00001 0.00001 2.61311 R32 2.05087 -0.00000 -0.00001 0.00000 -0.00001 2.05086 R33 2.65040 -0.00001 -0.00006 0.00002 -0.00003 2.65037 R34 2.04406 -0.00000 -0.00001 0.00000 -0.00001 2.04406 R35 2.77945 0.00001 0.00004 0.00000 0.00004 2.77949 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64854 0.00001 0.00002 0.00001 0.00003 2.64857 R38 2.61824 -0.00000 -0.00002 -0.00000 -0.00002 2.61822 R39 2.04962 -0.00001 -0.00001 -0.00000 -0.00002 2.04960 R40 2.64714 0.00001 0.00002 -0.00000 0.00002 2.64716 R41 2.04920 -0.00000 -0.00000 0.00000 -0.00000 2.04920 R42 2.64830 0.00001 0.00001 0.00000 0.00001 2.64831 R43 2.70177 -0.00002 -0.00003 0.00000 -0.00003 2.70174 R44 2.61674 -0.00001 -0.00002 -0.00000 -0.00002 2.61671 R45 2.04950 -0.00000 0.00000 -0.00000 0.00000 2.04950 R46 2.04878 -0.00000 -0.00001 -0.00000 -0.00001 2.04877 A1 1.55457 -0.00000 -0.00002 0.00001 -0.00002 1.55455 A2 1.90514 0.00001 0.00002 0.00003 0.00005 1.90518 A3 1.78721 -0.00000 0.00000 -0.00001 -0.00001 1.78720 A4 1.78540 0.00000 -0.00003 0.00003 0.00001 1.78540 A5 1.91605 -0.00001 0.00001 -0.00004 -0.00003 1.91602 A6 2.11201 -0.00000 -0.00005 0.00002 -0.00003 2.11198 A7 2.25431 0.00001 0.00005 0.00001 0.00006 2.25438 A8 1.95758 0.00001 0.00001 0.00002 0.00002 1.95761 A9 2.01078 -0.00000 0.00002 -0.00001 0.00001 2.01079 A10 2.15126 0.00000 0.00002 -0.00001 0.00001 2.15126 A11 2.12112 0.00000 -0.00004 0.00002 -0.00002 2.12110 A12 1.92531 0.00001 -0.00001 0.00003 0.00003 1.92534 A13 2.21655 0.00000 -0.00001 0.00001 -0.00001 2.21654 A14 2.14132 -0.00001 0.00002 -0.00004 -0.00002 2.14130 A15 1.95565 0.00000 -0.00001 0.00002 0.00001 1.95565 A16 1.87835 -0.00000 0.00003 -0.00001 0.00002 1.87837 A17 1.90941 0.00000 0.00002 0.00000 0.00003 1.90944 A18 1.92193 0.00000 -0.00002 0.00002 0.00001 1.92194 A19 1.88419 -0.00001 -0.00006 -0.00001 -0.00006 1.88412 A20 1.91428 -0.00000 0.00003 -0.00003 0.00001 1.91429 A21 1.83763 0.00000 -0.00006 0.00002 -0.00004 1.83759 A22 1.95402 -0.00000 0.00001 -0.00003 -0.00002 1.95400 A23 1.95759 -0.00001 0.00002 -0.00002 0.00000 1.95760 A24 1.93311 0.00000 0.00008 0.00001 0.00009 1.93320 A25 1.94214 0.00000 0.00018 -0.00006 0.00012 1.94226 A26 1.84172 0.00001 -0.00022 0.00008 -0.00014 1.84158 A27 2.09310 -0.00000 -0.00002 0.00000 -0.00002 2.09308 A28 2.12552 0.00001 -0.00002 0.00003 0.00001 2.12553 A29 2.06313 -0.00000 0.00004 -0.00002 0.00001 2.06314 A30 2.07538 0.00000 -0.00001 -0.00001 -0.00002 2.07536 A31 2.13789 -0.00002 -0.00005 -0.00003 -0.00008 2.13780 A32 2.06818 0.00001 0.00005 0.00005 0.00010 2.06828 A33 2.06503 0.00000 0.00003 -0.00001 0.00002 2.06504 A34 2.09022 0.00001 -0.00002 0.00000 -0.00002 2.09021 A35 2.12651 -0.00001 -0.00001 0.00000 -0.00001 2.12650 A36 2.07117 0.00000 -0.00001 0.00002 0.00002 2.07118 A37 2.06491 -0.00001 -0.00000 -0.00002 -0.00002 2.06489 A38 2.14542 0.00000 0.00001 -0.00001 0.00001 2.14543 A39 2.08790 -0.00001 0.00004 -0.00006 -0.00002 2.08788 A40 2.05157 -0.00000 0.00002 -0.00002 0.00000 2.05157 A41 2.09324 -0.00001 -0.00000 -0.00002 -0.00002 2.09322 A42 2.13766 0.00001 -0.00003 0.00005 0.00003 2.13769 A43 2.22919 -0.00001 -0.00002 0.00001 -0.00001 2.22918 A44 2.04260 -0.00000 -0.00004 -0.00001 -0.00004 2.04255 A45 2.01134 0.00001 0.00006 -0.00000 0.00005 2.01140 A46 1.96736 -0.00000 0.00000 -0.00002 -0.00001 1.96734 A47 2.19027 -0.00001 -0.00003 0.00000 -0.00003 2.19024 A48 2.12430 0.00001 0.00002 0.00002 0.00004 2.12433 A49 1.94843 0.00000 -0.00001 0.00001 0.00000 1.94843 A50 2.09956 -0.00000 -0.00003 -0.00001 -0.00003 2.09953 A51 2.23517 -0.00000 0.00004 -0.00001 0.00003 2.23521 A52 1.99680 -0.00000 0.00003 -0.00002 0.00000 1.99680 A53 2.09775 0.00001 -0.00004 0.00002 -0.00001 2.09774 A54 2.18858 -0.00000 0.00001 0.00000 0.00001 2.18860 A55 2.12261 -0.00000 0.00005 -0.00002 0.00003 2.12264 A56 2.08019 -0.00000 -0.00002 0.00001 -0.00001 2.08018 A57 2.08039 0.00000 -0.00002 0.00001 -0.00001 2.08037 A58 2.10513 -0.00000 0.00002 -0.00001 0.00001 2.10514 A59 2.10848 0.00000 0.00001 0.00001 0.00002 2.10851 A60 2.06956 -0.00000 -0.00003 -0.00000 -0.00003 2.06953 A61 2.08938 -0.00000 0.00001 -0.00001 0.00000 2.08938 A62 2.09985 -0.00000 0.00000 -0.00001 -0.00000 2.09984 A63 2.09395 0.00000 -0.00001 0.00001 0.00000 2.09396 A64 2.09682 0.00000 -0.00002 0.00002 -0.00000 2.09682 A65 2.09220 -0.00000 -0.00000 -0.00001 -0.00001 2.09219 A66 2.09416 -0.00000 0.00002 -0.00001 0.00001 2.09418 A67 2.08877 -0.00000 0.00001 -0.00001 -0.00000 2.08877 A68 2.09355 0.00000 -0.00001 0.00001 0.00000 2.09355 A69 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A70 2.10588 0.00000 0.00001 -0.00000 0.00001 2.10589 A71 2.07843 -0.00000 -0.00003 0.00001 -0.00001 2.07841 A72 2.09888 -0.00000 0.00002 -0.00001 0.00000 2.09888 A73 3.14130 -0.00000 -0.00001 -0.00000 -0.00002 3.14128 A74 3.14140 -0.00000 -0.00012 0.00012 -0.00000 3.14140 D1 -0.00539 -0.00000 0.00006 -0.00012 -0.00006 -0.00545 D2 3.08267 -0.00000 -0.00010 -0.00007 -0.00017 3.08250 D3 0.00027 0.00000 -0.00003 0.00009 0.00007 0.00034 D4 3.13493 0.00000 0.00020 0.00006 0.00025 3.13519 D5 -2.86434 -0.00001 -0.00064 -0.00017 -0.00080 -2.86514 D6 -0.76256 -0.00001 -0.00057 -0.00016 -0.00073 -0.76329 D7 1.30409 -0.00000 -0.00083 -0.00009 -0.00093 1.30316 D8 0.00242 0.00000 -0.00002 0.00006 0.00004 0.00247 D9 3.13666 0.00000 0.00000 0.00003 0.00003 3.13669 D10 -0.00528 -0.00000 0.00003 -0.00006 -0.00003 -0.00531 D11 3.13723 0.00000 0.00001 -0.00001 -0.00001 3.13722 D12 -0.00463 -0.00000 0.00002 0.00000 0.00002 -0.00461 D13 -3.10674 -0.00000 -0.00009 -0.00002 -0.00011 -3.10685 D14 0.00135 -0.00000 0.00000 -0.00004 -0.00004 0.00131 D15 -3.13302 -0.00000 -0.00002 -0.00001 -0.00003 -3.13305 D16 0.00658 0.00000 -0.00003 0.00004 0.00000 0.00659 D17 -3.13588 -0.00000 -0.00001 -0.00000 -0.00001 -3.13589 D18 3.10453 0.00000 0.00008 0.00006 0.00014 3.10467 D19 -0.03793 0.00000 0.00011 0.00002 0.00012 -0.03781 D20 1.78204 0.00000 0.00004 0.00001 0.00005 1.78209 D21 -0.33332 0.00000 0.00005 -0.00002 0.00003 -0.33329 D22 -2.41218 -0.00000 -0.00002 0.00002 -0.00001 -2.41219 D23 -1.31163 0.00000 -0.00009 -0.00001 -0.00010 -1.31173 D24 2.85620 -0.00000 -0.00008 -0.00004 -0.00012 2.85607 D25 0.77733 -0.00000 -0.00015 -0.00000 -0.00016 0.77718 D26 0.00920 0.00000 -0.00008 0.00011 0.00003 0.00923 D27 -3.08117 0.00000 0.00008 0.00006 0.00014 -3.08103 D28 -0.00915 -0.00000 0.00006 -0.00003 0.00002 -0.00913 D29 -3.14083 -0.00000 -0.00000 -0.00007 -0.00007 -3.14090 D30 1.14664 0.00000 -0.00003 0.00005 0.00002 1.14666 D31 -0.96885 0.00000 -0.00005 0.00007 0.00002 -0.96883 D32 -3.01173 -0.00001 0.00007 0.00001 0.00007 -3.01166 D33 -3.04651 0.00000 -0.00001 0.00007 0.00006 -3.04645 D34 1.12119 0.00000 -0.00002 0.00008 0.00006 1.12125 D35 -0.92169 -0.00000 0.00009 0.00002 0.00010 -0.92159 D36 -0.95704 0.00000 -0.00001 0.00004 0.00003 -0.95701 D37 -3.07252 0.00000 -0.00003 0.00006 0.00003 -3.07249 D38 1.16778 -0.00001 0.00008 -0.00000 0.00008 1.16786 D39 -0.04433 0.00000 0.00007 0.00020 0.00026 -0.04407 D40 -3.12725 0.00000 0.00020 0.00009 0.00030 -3.12695 D41 2.00091 0.00000 0.00005 0.00021 0.00026 2.00117 D42 -1.08200 0.00000 0.00019 0.00010 0.00029 -1.08171 D43 -2.17857 0.00001 0.00018 0.00019 0.00037 -2.17821 D44 1.02170 0.00001 0.00031 0.00008 0.00040 1.02210 D45 0.09364 0.00001 -0.00004 0.00031 0.00027 0.09391 D46 -3.03620 0.00000 0.00008 0.00020 0.00028 -3.03591 D47 -1.95983 0.00001 -0.00010 0.00034 0.00024 -1.95959 D48 1.19352 0.00001 0.00002 0.00023 0.00025 1.19377 D49 2.22558 0.00000 -0.00016 0.00031 0.00015 2.22573 D50 -0.90426 0.00000 -0.00004 0.00020 0.00016 -0.90409 D51 -3.10768 0.00000 0.00020 -0.00009 0.00012 -3.10757 D52 -0.03046 0.00000 0.00005 0.00005 0.00009 -0.03036 D53 -0.02269 0.00000 0.00007 0.00002 0.00009 -0.02260 D54 3.05453 0.00000 -0.00009 0.00015 0.00006 3.05460 D55 0.05830 -0.00000 -0.00007 -0.00024 -0.00031 0.05799 D56 -3.12390 0.00000 -0.00039 0.00024 -0.00014 -3.12404 D57 -3.02558 -0.00000 0.00006 -0.00034 -0.00028 -3.02586 D58 0.07540 0.00000 -0.00025 0.00014 -0.00011 0.07529 D59 3.13904 0.00000 0.00007 0.00008 0.00015 3.13919 D60 -0.06000 -0.00000 0.00008 -0.00012 -0.00005 -0.06005 D61 0.05922 0.00000 0.00022 -0.00005 0.00018 0.05940 D62 -3.13982 -0.00000 0.00023 -0.00025 -0.00002 -3.13984 D63 -3.10787 -0.00000 -0.00004 -0.00012 -0.00017 -3.10804 D64 0.09423 -0.00000 -0.00007 -0.00008 -0.00015 0.09408 D65 0.09198 0.00000 -0.00005 0.00008 0.00003 0.09201 D66 -2.98910 0.00000 -0.00008 0.00012 0.00004 -2.98905 D67 -0.03942 -0.00000 -0.00012 0.00007 -0.00005 -0.03947 D68 3.03869 -0.00000 -0.00009 0.00003 -0.00006 3.03863 D69 3.05615 0.00000 -0.00004 0.00031 0.00026 3.05641 D70 -0.04389 -0.00000 0.00028 -0.00019 0.00009 -0.04380 D71 0.08492 0.00000 0.00051 -0.00017 0.00034 0.08526 D72 -3.11471 -0.00000 0.00033 -0.00012 0.00021 -3.11450 D73 -3.06825 0.00000 0.00039 -0.00006 0.00033 -3.06792 D74 0.01530 -0.00000 0.00021 -0.00001 0.00020 0.01550 D75 0.00496 0.00000 -0.00001 -0.00006 -0.00007 0.00489 D76 3.13604 0.00000 0.00005 -0.00001 0.00003 3.13607 D77 -3.12903 -0.00000 -0.00026 -0.00001 -0.00027 -3.12930 D78 0.00205 -0.00000 -0.00020 0.00003 -0.00017 0.00188 D79 -3.08299 -0.00000 -0.00194 -0.00006 -0.00200 -3.08499 D80 0.05899 -0.00000 -0.00189 -0.00006 -0.00195 0.05704 D81 0.06968 -0.00000 -0.00201 -0.00010 -0.00211 0.06757 D82 -3.07152 -0.00000 -0.00196 -0.00010 -0.00206 -3.07358 D83 -3.13870 -0.00000 -0.00000 -0.00000 -0.00001 -3.13871 D84 0.00800 -0.00000 -0.00015 -0.00001 -0.00016 0.00784 D85 0.00250 -0.00000 -0.00006 -0.00000 -0.00006 0.00244 D86 -3.13399 -0.00000 -0.00020 -0.00001 -0.00021 -3.13420 D87 3.13899 0.00000 0.00001 0.00000 0.00001 3.13900 D88 -0.00141 0.00000 -0.00001 0.00001 -0.00000 -0.00142 D89 -0.00222 0.00000 0.00006 0.00000 0.00006 -0.00216 D90 3.14056 0.00000 0.00004 0.00001 0.00005 3.14061 D91 -0.00090 -0.00000 0.00002 0.00000 0.00002 -0.00088 D92 -3.14084 -0.00000 -0.00003 -0.00000 -0.00004 -3.14087 D93 3.13570 0.00000 0.00016 0.00001 0.00017 3.13587 D94 -0.00424 0.00000 0.00011 0.00000 0.00011 -0.00412 D95 -0.00101 0.00000 0.00002 -0.00000 0.00002 -0.00099 D96 3.14116 0.00000 -0.00000 -0.00000 -0.00001 3.14115 D97 3.13893 0.00000 0.00007 0.00000 0.00007 3.13901 D98 -0.00209 0.00000 0.00005 0.00000 0.00005 -0.00204 D99 0.00129 -0.00000 -0.00002 0.00000 -0.00002 0.00127 D100 -3.14105 0.00000 -0.00001 0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 0.00000 0.00001 -3.14087 D102 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D103 0.00034 -0.00000 -0.00002 -0.00000 -0.00002 0.00032 D104 3.14073 -0.00000 -0.00000 -0.00001 -0.00001 3.14072 D105 -3.14050 -0.00000 -0.00003 -0.00000 -0.00004 -3.14053 D106 -0.00011 -0.00000 -0.00002 -0.00000 -0.00002 -0.00013 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.006106 0.000006 NO RMS Displacement 0.001007 0.000004 NO Predicted change in Energy=-3.307484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.197929 5.352311 7.722662 2 9 0 -0.355181 7.414027 1.491046 3 9 0 2.968956 10.152050 4.811558 4 8 0 2.744308 5.923555 5.048134 5 1 0 1.798473 5.734176 4.989271 6 7 0 5.148010 6.094798 1.613268 7 7 0 4.904096 8.154026 2.515930 8 7 0 4.750405 7.199977 3.459186 9 7 0 1.891122 7.722638 8.747250 10 7 0 -0.117059 9.158591 15.935205 11 6 0 5.140886 7.440928 1.430854 12 6 0 4.894007 5.982337 2.903234 13 6 0 4.428020 7.546542 4.819251 14 6 0 2.931850 7.314937 5.138698 15 6 0 2.022680 8.094439 4.132117 16 6 0 1.198167 7.391451 3.248375 17 6 0 0.431595 8.102370 2.337488 18 6 0 0.407290 9.498818 2.326168 19 6 0 1.253741 10.183378 3.176773 20 6 0 2.056385 9.486277 4.037159 21 6 0 2.581722 7.838335 6.474011 22 6 0 2.215677 7.117623 7.595934 23 6 0 1.757655 5.500489 9.342757 24 6 0 1.640739 6.844540 9.726032 25 6 0 1.266031 7.318575 11.067027 26 6 0 1.062809 6.429215 12.130180 27 6 0 0.706899 6.898313 13.384331 28 6 0 0.549708 8.274712 13.591937 29 6 0 0.752759 9.173321 12.535876 30 6 0 1.107925 8.693816 11.286339 31 6 0 0.181986 8.762502 14.884564 32 1 0 5.321436 7.910783 0.473421 33 1 0 4.806311 5.067598 3.471251 34 1 0 1.177922 6.308765 3.207633 35 1 0 -0.320555 9.997868 1.686793 36 1 0 2.600009 8.915905 6.601728 37 1 0 1.596016 4.618116 9.947154 38 1 0 1.184770 5.360460 11.991432 39 1 0 0.551467 6.205538 14.203970 40 1 0 0.630720 10.238391 12.700127 41 1 0 1.266545 9.380524 10.462519 42 1 0 4.683166 8.594541 4.961436 43 1 0 5.017607 6.928444 5.500919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042875 0.000000 3 F 5.666260 5.438056 0.000000 4 O 2.788898 4.947849 4.241061 0.000000 5 H 2.788693 4.438210 4.573754 0.966402 0.000000 6 N 6.824878 5.660426 5.607015 4.195880 4.769366 7 N 6.502539 5.409065 3.606490 4.006463 4.649515 8 N 5.301531 5.475984 3.703674 2.859796 3.633681 9 N 2.600453 7.602211 4.749047 4.200962 4.252642 10 N 9.343061 14.551080 11.586457 11.712437 11.627955 11 C 7.253287 5.496463 4.847331 4.596817 5.171757 12 C 5.558116 5.621209 4.973331 3.037311 3.741052 13 C 4.268226 5.828681 2.986235 2.349757 3.198140 14 C 3.326772 4.911187 2.856152 1.406882 1.950815 15 C 4.521282 3.618347 2.364496 2.464258 2.521076 16 C 5.017655 2.345550 3.633200 2.790055 2.477428 17 C 6.299433 1.345101 4.093948 4.176538 3.809023 18 C 7.037191 2.371739 3.628499 5.064904 4.816642 19 C 6.700433 3.619338 2.369697 4.885680 4.835006 20 C 5.540094 4.073397 1.369574 3.766735 3.879601 21 C 2.808334 5.799601 2.875236 2.392893 2.691731 22 C 1.769944 6.630748 4.186637 2.862959 2.980381 23 C 1.685380 8.353148 6.605759 4.426766 4.359945 24 C 2.559433 8.492526 6.070901 4.893752 4.867719 25 C 3.989912 9.712716 7.075269 6.352830 6.303406 26 C 4.677011 10.778299 8.429421 7.296473 7.212272 27 C 6.055393 11.951745 9.444372 8.636745 8.545395 28 C 6.760581 12.165162 9.299044 9.129117 9.056467 29 C 6.313134 11.238813 8.095340 8.401995 8.358976 30 C 5.005353 9.986306 6.892944 7.019067 6.992095 31 C 8.184513 13.471943 10.543410 10.553694 10.473805 32 H 8.297806 5.788463 5.420043 5.614148 6.127136 33 H 4.995920 6.005659 5.569914 2.733328 3.434502 34 H 4.726596 2.553171 4.533345 2.447324 1.972174 35 H 8.022199 2.591476 4.539693 6.106720 5.794456 36 H 3.757308 6.091622 2.206555 3.374705 3.655937 37 H 2.418617 9.117568 7.673575 5.198379 5.085979 38 H 4.387362 10.809564 8.814377 7.138530 7.038930 39 H 6.741378 12.802378 10.470751 9.418991 9.310632 40 H 7.148782 11.601402 8.228264 9.035378 9.006048 41 H 4.959918 9.326545 5.952044 6.591660 6.598124 42 H 4.930804 6.230743 2.320951 3.301644 4.062502 43 H 3.920577 6.721735 3.881214 2.526402 3.471439 6 7 8 9 10 6 N 0.000000 7 N 2.261573 0.000000 8 N 2.187904 1.350394 0.000000 9 N 8.009424 6.934945 6.034260 0.000000 10 N 15.563600 14.363081 13.534379 7.600096 0.000000 11 C 1.358452 1.319837 2.079583 8.010617 15.523291 12 C 1.319537 2.205978 1.346235 6.796946 14.318925 13 C 3.592251 2.429192 1.440075 4.679320 12.116967 14 C 4.339213 3.387144 2.478128 3.777695 11.369233 15 C 4.484512 3.304265 2.948454 4.631954 12.042582 16 C 4.467230 3.853818 3.563635 5.552252 12.876656 17 C 5.176815 4.476357 4.552432 6.584790 13.649708 18 C 5.879627 4.697419 5.042921 6.825457 13.623383 19 C 5.858871 4.228484 4.605116 6.123047 12.872718 20 C 5.189944 3.492633 3.580358 5.032166 12.099369 21 C 5.766504 4.599944 3.768269 2.378640 9.926766 22 C 6.740700 5.840220 4.852248 1.340488 8.896665 23 C 8.461248 7.971633 6.816247 2.304428 7.768953 24 C 8.870175 8.021835 7.004978 1.338567 6.855546 25 C 10.292762 9.330314 8.368642 2.436262 5.384956 26 C 11.287433 10.495917 9.454025 3.715275 4.829057 27 C 12.606626 11.718167 10.721448 4.856379 3.506383 28 C 13.014796 11.901815 11.021504 5.057191 2.591664 29 C 12.169589 10.893662 10.112446 4.213554 3.508880 30 C 10.800254 9.571957 8.761481 2.829057 4.829964 31 C 14.418922 13.253364 12.403676 6.455160 1.161965 32 H 2.151076 2.098853 3.121877 8.958722 16.437792 33 H 2.150348 3.232373 2.133145 6.586632 14.011636 34 H 4.283618 4.215189 3.690552 5.761514 13.106852 35 H 6.718971 5.602160 6.056749 7.740687 14.274559 36 H 6.271816 4.752160 4.176623 2.555322 9.723947 37 H 9.178830 8.869564 7.662239 3.341394 7.707613 38 H 11.133409 10.555687 9.428509 4.074743 5.627957 39 H 13.403964 12.623481 11.578876 5.819971 3.487782 40 H 12.668612 11.239404 10.564031 4.852099 3.491542 41 H 10.206420 8.825212 8.120267 2.465934 5.649239 42 H 4.204167 2.494667 2.050874 4.784152 11.990993 43 H 3.978165 3.228791 2.076969 4.576496 11.841144 11 12 13 14 15 11 C 0.000000 12 C 2.087185 0.000000 13 C 3.464183 2.516942 0.000000 14 C 4.317850 3.259322 1.547324 0.000000 15 C 4.176974 3.770364 2.560860 1.564423 0.000000 16 C 4.341758 3.970385 3.594949 2.566093 1.398218 17 C 4.841168 4.972698 4.737035 3.836418 2.398396 18 C 5.238648 5.729684 5.117921 4.364982 2.800575 19 C 5.067461 5.565528 4.441473 3.859165 2.422316 20 C 4.526635 4.649245 3.162102 2.587382 1.395481 21 C 5.669276 4.641318 2.496436 1.476345 2.421277 22 C 6.831514 5.521209 3.576088 2.567069 3.604087 23 C 8.820985 7.178882 5.637313 4.727057 5.826628 24 C 9.023120 7.607740 5.686673 4.788723 5.744564 25 C 10.386785 9.033009 7.006058 6.157925 7.019078 26 C 11.494776 10.000715 8.125439 7.290997 8.225773 27 C 12.760889 11.323616 9.360959 8.550698 9.421543 28 C 13.025593 11.763345 9.619333 8.834762 9.575508 29 C 12.065586 10.959931 8.700590 7.932229 8.567371 30 C 10.722178 9.589733 7.359518 6.559077 7.237329 31 C 14.399290 13.171359 10.991719 10.229325 10.929299 32 H 1.081684 3.131388 4.451640 5.275412 4.929663 33 H 3.147674 1.080315 2.846993 3.368162 4.164986 34 H 4.488187 3.742793 3.833085 2.796008 2.181036 35 H 6.035792 6.692972 6.194373 5.449028 3.885023 36 H 5.947231 5.248533 2.897240 2.194008 2.665914 37 H 9.646852 7.896496 6.549147 5.672614 6.788337 38 H 11.467563 9.835675 8.169321 7.337044 8.363346 39 H 13.628700 12.108431 10.242017 9.438016 10.352518 40 H 12.456481 11.500814 9.152800 8.427158 8.941190 41 H 10.017162 9.047041 6.723459 5.948358 6.503826 42 H 3.742371 3.332305 1.087942 2.176216 2.831264 43 H 4.104055 2.767374 1.092854 2.151968 3.493244 16 17 18 19 20 16 C 0.000000 17 C 1.386633 0.000000 18 C 2.432477 1.396706 0.000000 19 C 2.793398 2.389752 1.381532 0.000000 20 C 2.397293 2.728373 2.376376 1.367644 0.000000 21 C 3.538171 4.669430 4.968899 4.258467 2.988301 22 C 4.473430 5.639497 6.058942 5.463804 4.277941 23 C 6.405487 7.589599 8.187958 7.759043 6.642675 24 C 6.515752 7.591755 7.957674 7.361413 6.286081 25 C 7.819286 8.804286 9.049503 8.394245 7.398827 26 C 8.934802 9.954632 10.294213 9.710494 8.708032 27 C 10.159830 11.115678 11.363774 10.737082 9.792258 28 C 10.401439 11.256388 11.332973 10.611989 9.748424 29 C 9.467372 10.259493 10.220735 9.426771 8.603812 30 C 8.143290 8.993840 9.023501 8.246522 7.353788 31 C 11.760667 12.566908 12.581980 11.842293 11.031927 32 H 4.997141 5.236601 5.486653 5.386923 5.083598 33 H 4.297519 5.443656 6.348095 6.235276 5.235176 34 H 1.083642 2.128656 3.398131 3.875478 3.399470 35 H 3.396831 2.140572 1.089775 2.175514 3.381684 36 H 3.941332 4.852587 4.840270 3.892203 2.682884 37 H 7.261083 8.450025 9.127637 8.770824 7.670657 38 H 8.975865 10.063993 10.542666 10.048060 9.002918 39 H 11.038554 12.017726 12.326745 11.743742 10.788516 40 H 9.887502 10.582368 10.402688 9.543870 8.811653 41 H 7.483647 8.267221 8.182452 7.329860 6.474588 42 H 4.065369 5.020277 5.103476 4.179758 2.923946 43 H 4.458302 5.693584 6.159618 5.492079 4.177791 21 22 23 24 25 21 C 0.000000 22 C 1.382796 0.000000 23 C 3.791348 2.424108 0.000000 24 C 3.528274 2.223162 1.402513 0.000000 25 C 4.805933 3.604261 2.553475 1.470844 0.000000 26 C 6.023701 4.728890 3.019117 2.507275 1.400912 27 C 7.221574 5.985821 4.403671 3.775990 2.420568 28 C 7.415146 6.329800 5.216415 4.263914 2.793294 29 C 6.470974 5.546986 4.969459 3.755922 2.420961 30 C 5.105138 4.163003 3.794338 2.477554 1.401565 31 C 8.794897 7.743749 6.620806 5.693592 4.222993 32 H 6.596845 7.810572 9.857748 10.014750 11.358763 33 H 4.652133 5.284600 6.629954 7.231919 8.677343 34 H 3.870331 4.581307 6.215236 6.556736 7.924490 35 H 6.000354 7.046008 9.119165 8.855480 9.883555 36 H 1.085267 2.090449 4.459582 3.869371 4.926445 37 H 4.837784 3.487084 1.081668 2.237825 2.942020 38 H 6.207517 4.844666 2.713536 2.746349 2.166873 39 H 8.157220 6.875146 5.058001 4.652608 3.404389 40 H 6.952065 6.189029 5.915204 4.624241 3.405285 41 H 4.473951 3.773445 4.068136 2.667142 2.148735 42 H 2.697369 3.900047 6.109644 5.917790 7.112182 43 H 2.776391 3.503668 5.236991 5.409424 6.723696 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.409537 1.400816 0.000000 29 C 2.791208 2.428506 1.401425 0.000000 30 C 2.417131 2.790381 2.408949 1.384706 0.000000 31 C 3.715737 2.449782 1.429699 2.451711 3.716087 32 H 12.498440 13.748115 13.964144 12.960310 11.631252 33 H 9.531257 10.882365 11.438206 10.745030 9.375667 34 H 8.924103 10.204637 10.587416 9.767424 8.423708 35 H 11.122649 12.144765 12.060642 10.933183 9.792466 36 H 6.253831 7.325180 7.312858 6.220347 4.921506 37 H 2.886173 4.219480 5.267818 5.306831 4.317752 38 H 1.084602 2.129206 3.384936 3.875689 3.407979 39 H 2.147581 1.084391 2.157793 3.410395 3.874757 40 H 3.875740 3.410288 2.158222 1.084549 2.147611 41 H 3.396001 3.874475 3.395575 2.146093 1.084162 42 H 8.317843 9.467473 9.574618 8.553083 7.266127 43 H 7.735423 8.985060 9.340190 8.527545 7.202308 31 32 33 34 35 31 C 0.000000 32 H 15.323851 0.000000 33 H 12.856920 4.163657 0.000000 34 H 11.973446 5.216425 3.843852 0.000000 35 H 13.264985 6.136795 7.333253 4.262379 0.000000 36 H 8.629933 6.780308 5.429283 4.509922 5.818670 37 H 6.599502 10.699161 7.241917 6.960908 10.042338 38 H 4.577081 12.501229 9.262549 8.834843 11.399874 39 H 2.671664 14.635178 11.601287 11.014651 13.108086 40 H 2.674205 13.300862 11.372986 10.288286 11.056957 41 H 4.594855 10.880458 8.944781 7.878892 8.939428 42 H 10.897582 4.584451 3.830815 4.537327 6.142462 43 H 10.714466 5.131573 2.761693 4.515124 7.243265 36 37 38 39 40 36 H 0.000000 37 H 5.538129 0.000000 38 H 6.610068 2.213429 0.000000 39 H 8.326866 4.661703 2.451643 0.000000 40 H 6.543512 6.332310 4.960184 4.304850 0.000000 41 H 4.110926 4.801529 4.301764 4.958863 2.479334 42 H 2.670837 7.085185 8.492284 10.402053 8.888864 43 H 3.317614 6.067447 7.699089 9.808777 9.056994 41 42 43 41 H 0.000000 42 H 6.523265 0.000000 43 H 6.685854 1.782911 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167033 0.0585167 0.0554194 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6038227666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.001556 -0.000800 0.000411 Rot= 1.000000 0.000013 -0.000004 -0.000056 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2832 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2774 82. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856083 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.000002356 -0.000010906 0.000011861 2 9 0.000000023 -0.000004473 -0.000000863 3 9 0.000012101 0.000001207 0.000004257 4 8 -0.000014935 -0.000033309 -0.000005776 5 1 0.000014203 0.000003784 0.000005147 6 7 -0.000006472 -0.000004623 0.000002246 7 7 -0.000001367 -0.000005403 -0.000011854 8 7 -0.000004315 -0.000006943 0.000004666 9 7 0.000002997 -0.000005329 -0.000009712 10 7 -0.000000817 0.000002977 0.000007390 11 6 0.000004476 0.000020498 -0.000005084 12 6 0.000002727 -0.000004172 -0.000001088 13 6 -0.000000219 -0.000009501 0.000007240 14 6 -0.000018152 0.000058833 -0.000015636 15 6 0.000019139 -0.000031583 0.000009702 16 6 0.000003459 0.000011087 -0.000009663 17 6 -0.000010719 -0.000004585 -0.000002267 18 6 -0.000003599 0.000001108 -0.000000786 19 6 0.000011853 0.000005682 0.000012056 20 6 -0.000027062 0.000000644 -0.000014435 21 6 -0.000000768 -0.000014111 0.000010334 22 6 0.000005544 0.000019297 0.000001042 23 6 0.000006682 0.000001566 -0.000013773 24 6 -0.000001496 0.000000575 0.000010945 25 6 0.000000157 0.000001500 0.000001971 26 6 0.000002972 -0.000006451 -0.000006201 27 6 -0.000000348 0.000000137 0.000011216 28 6 0.000000464 -0.000001864 0.000001952 29 6 -0.000000017 0.000008589 -0.000000672 30 6 0.000003866 -0.000000489 0.000000164 31 6 0.000006717 -0.000003950 -0.000010833 32 1 -0.000002076 -0.000000602 -0.000000939 33 1 -0.000000438 0.000004471 0.000003443 34 1 0.000001320 0.000001621 0.000009271 35 1 -0.000002383 -0.000005042 -0.000000893 36 1 -0.000005964 0.000000666 -0.000003632 37 1 0.000002340 0.000000314 -0.000000656 38 1 0.000000281 0.000004362 0.000002659 39 1 0.000002838 0.000001373 -0.000002107 40 1 0.000001568 -0.000002128 -0.000001179 41 1 -0.000000183 0.000000136 0.000001225 42 1 0.000000831 -0.000000438 -0.000001428 43 1 -0.000002873 0.000005474 0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058833 RMS 0.000009737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028927 RMS 0.000004409 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= -5.87D-08 DEPred=-3.31D-08 R= 1.77D+00 Trust test= 1.77D+00 RLast= 4.57D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00264 0.00430 0.00911 0.01196 Eigenvalues --- 0.01226 0.01502 0.01566 0.01720 0.01773 Eigenvalues --- 0.01797 0.01837 0.02015 0.02041 0.02068 Eigenvalues --- 0.02074 0.02076 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02190 0.02209 0.02215 0.02235 Eigenvalues --- 0.02293 0.02312 0.02357 0.02406 0.02491 Eigenvalues --- 0.02501 0.02539 0.02548 0.03689 0.04528 Eigenvalues --- 0.05527 0.06208 0.06721 0.06879 0.07499 Eigenvalues --- 0.08217 0.08420 0.09452 0.12287 0.13012 Eigenvalues --- 0.15636 0.15863 0.15979 0.15995 0.16002 Eigenvalues --- 0.16004 0.16007 0.16015 0.16078 0.16243 Eigenvalues --- 0.16464 0.17683 0.20641 0.21991 0.22102 Eigenvalues --- 0.22511 0.23034 0.23613 0.23765 0.23843 Eigenvalues --- 0.23988 0.24148 0.24396 0.24946 0.24999 Eigenvalues --- 0.25054 0.25105 0.25491 0.25871 0.26169 Eigenvalues --- 0.27695 0.28308 0.31729 0.32665 0.34381 Eigenvalues --- 0.34678 0.34942 0.35061 0.35247 0.35325 Eigenvalues --- 0.35373 0.35448 0.35483 0.35527 0.35733 Eigenvalues --- 0.35807 0.35891 0.36538 0.37206 0.38824 Eigenvalues --- 0.40077 0.41226 0.41726 0.41963 0.42470 Eigenvalues --- 0.43799 0.44630 0.44830 0.45625 0.46201 Eigenvalues --- 0.46671 0.46940 0.47083 0.47330 0.48812 Eigenvalues --- 0.49230 0.50515 0.51751 0.52344 0.53339 Eigenvalues --- 0.54092 0.54432 0.55648 0.56003 0.57791 Eigenvalues --- 0.60938 0.68245 1.27098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.84046187D-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: 1.84144 -0.90368 0.06224 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073436 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34471 0.00001 0.00006 0.00001 0.00008 3.34479 R2 3.18491 -0.00001 0.00003 -0.00003 0.00000 3.18491 R3 2.54187 0.00000 -0.00003 0.00001 -0.00002 2.54186 R4 2.58812 0.00001 0.00006 0.00001 0.00008 2.58820 R5 1.82624 -0.00001 -0.00001 -0.00002 -0.00002 1.82621 R6 2.65862 0.00003 0.00005 0.00003 0.00008 2.65870 R7 2.56710 0.00001 0.00000 0.00002 0.00002 2.56712 R8 2.49356 0.00000 -0.00003 0.00000 -0.00003 2.49354 R9 2.55187 0.00001 -0.00000 0.00001 0.00001 2.55189 R10 2.49413 -0.00001 -0.00000 -0.00001 -0.00001 2.49412 R11 2.54402 -0.00000 0.00003 -0.00001 0.00002 2.54403 R12 2.72135 0.00000 -0.00001 0.00000 -0.00001 2.72134 R13 2.53315 -0.00001 -0.00004 0.00000 -0.00003 2.53312 R14 2.52953 0.00001 0.00001 -0.00000 0.00001 2.52954 R15 2.19579 0.00001 0.00000 0.00000 0.00001 2.19580 R16 2.04409 -0.00000 -0.00001 0.00000 -0.00001 2.04408 R17 2.04150 -0.00000 -0.00001 0.00000 -0.00001 2.04149 R18 2.92402 -0.00000 -0.00002 -0.00001 -0.00003 2.92399 R19 2.05591 -0.00000 -0.00001 -0.00000 -0.00001 2.05590 R20 2.06519 -0.00000 -0.00001 -0.00000 -0.00001 2.06518 R21 2.95633 -0.00002 0.00002 -0.00008 -0.00006 2.95627 R22 2.78989 0.00000 0.00003 0.00001 0.00004 2.78992 R23 2.64225 -0.00001 -0.00001 -0.00001 -0.00001 2.64224 R24 2.63708 0.00000 0.00001 -0.00000 0.00001 2.63708 R25 2.62036 0.00000 -0.00001 0.00000 -0.00000 2.62035 R26 2.04779 -0.00000 -0.00001 -0.00001 -0.00001 2.04777 R27 2.63939 0.00001 0.00004 -0.00001 0.00003 2.63942 R28 2.61072 0.00001 -0.00000 0.00002 0.00002 2.61074 R29 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R30 2.58447 -0.00001 -0.00004 0.00000 -0.00003 2.58444 R31 2.61311 -0.00000 0.00000 -0.00001 -0.00000 2.61310 R32 2.05086 0.00000 -0.00001 0.00000 -0.00001 2.05085 R33 2.65037 0.00000 -0.00003 0.00002 -0.00001 2.65036 R34 2.04406 -0.00000 -0.00000 -0.00000 -0.00000 2.04405 R35 2.77949 0.00000 0.00003 -0.00001 0.00002 2.77952 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64857 0.00000 0.00003 -0.00001 0.00002 2.64859 R38 2.61822 0.00000 -0.00001 0.00001 -0.00000 2.61822 R39 2.04960 -0.00000 -0.00001 -0.00001 -0.00002 2.04958 R40 2.64716 -0.00000 0.00001 -0.00001 0.00001 2.64717 R41 2.04920 -0.00000 -0.00000 -0.00000 -0.00001 2.04920 R42 2.64831 0.00000 0.00001 0.00000 0.00001 2.64832 R43 2.70174 -0.00001 -0.00003 0.00000 -0.00003 2.70172 R44 2.61671 -0.00000 -0.00002 0.00001 -0.00001 2.61670 R45 2.04950 -0.00000 -0.00000 -0.00000 -0.00001 2.04949 R46 2.04877 -0.00000 -0.00001 0.00000 -0.00001 2.04876 A1 1.55455 -0.00000 -0.00001 0.00000 -0.00001 1.55454 A2 1.90518 -0.00000 0.00004 -0.00005 -0.00002 1.90517 A3 1.78720 0.00000 -0.00001 0.00002 0.00001 1.78721 A4 1.78540 0.00001 0.00001 0.00000 0.00001 1.78541 A5 1.91602 -0.00000 -0.00002 0.00002 -0.00001 1.91602 A6 2.11198 0.00000 -0.00002 -0.00000 -0.00002 2.11196 A7 2.25438 0.00000 0.00005 -0.00001 0.00004 2.25441 A8 1.95761 0.00000 0.00002 0.00001 0.00003 1.95764 A9 2.01079 -0.00001 0.00001 -0.00002 -0.00001 2.01078 A10 2.15126 0.00000 0.00001 0.00001 0.00001 2.15127 A11 2.12110 0.00000 -0.00001 0.00001 0.00000 2.12111 A12 1.92534 -0.00000 0.00002 -0.00002 -0.00000 1.92534 A13 2.21654 0.00001 -0.00000 0.00003 0.00003 2.21657 A14 2.14130 -0.00000 -0.00002 -0.00001 -0.00003 2.14128 A15 1.95565 0.00000 0.00001 -0.00000 0.00001 1.95566 A16 1.87837 -0.00000 0.00002 -0.00002 -0.00000 1.87837 A17 1.90944 0.00000 0.00002 0.00002 0.00004 1.90948 A18 1.92194 0.00000 0.00000 -0.00001 -0.00000 1.92194 A19 1.88412 -0.00000 -0.00005 0.00001 -0.00004 1.88408 A20 1.91429 -0.00000 0.00000 -0.00001 -0.00000 1.91428 A21 1.83759 0.00000 -0.00003 -0.00005 -0.00008 1.83751 A22 1.95400 0.00000 -0.00002 0.00003 0.00001 1.95400 A23 1.95760 -0.00000 -0.00000 -0.00002 -0.00002 1.95757 A24 1.93320 -0.00000 0.00007 -0.00001 0.00006 1.93327 A25 1.94226 -0.00001 0.00009 -0.00005 0.00004 1.94230 A26 1.84158 0.00001 -0.00010 0.00010 0.00000 1.84158 A27 2.09308 0.00001 -0.00002 0.00005 0.00003 2.09311 A28 2.12553 -0.00001 0.00001 -0.00003 -0.00002 2.12551 A29 2.06314 -0.00000 0.00001 -0.00002 -0.00002 2.06313 A30 2.07536 0.00001 -0.00001 0.00002 0.00001 2.07537 A31 2.13780 -0.00001 -0.00007 -0.00002 -0.00009 2.13771 A32 2.06828 0.00001 0.00008 0.00000 0.00008 2.06837 A33 2.06504 -0.00000 0.00001 0.00000 0.00001 2.06506 A34 2.09021 0.00001 -0.00001 0.00001 0.00000 2.09021 A35 2.12650 -0.00000 -0.00001 -0.00001 -0.00001 2.12649 A36 2.07118 0.00000 0.00001 0.00001 0.00002 2.07121 A37 2.06489 -0.00000 -0.00002 -0.00002 -0.00004 2.06485 A38 2.14543 0.00000 0.00001 0.00001 0.00002 2.14545 A39 2.08788 -0.00001 -0.00002 -0.00002 -0.00005 2.08783 A40 2.05157 -0.00001 -0.00000 -0.00005 -0.00005 2.05152 A41 2.09322 0.00000 -0.00002 0.00000 -0.00001 2.09321 A42 2.13769 0.00001 0.00002 0.00003 0.00005 2.13774 A43 2.22918 0.00000 -0.00001 0.00001 0.00001 2.22919 A44 2.04255 -0.00000 -0.00003 -0.00001 -0.00004 2.04251 A45 2.01140 0.00000 0.00004 -0.00000 0.00004 2.01143 A46 1.96734 -0.00000 -0.00001 -0.00001 -0.00002 1.96732 A47 2.19024 -0.00000 -0.00002 0.00000 -0.00002 2.19022 A48 2.12433 0.00000 0.00003 0.00000 0.00004 2.12437 A49 1.94843 0.00000 0.00000 0.00001 0.00002 1.94845 A50 2.09953 -0.00000 -0.00002 -0.00001 -0.00003 2.09949 A51 2.23521 -0.00000 0.00002 -0.00001 0.00001 2.23522 A52 1.99680 -0.00001 0.00000 -0.00002 -0.00002 1.99679 A53 2.09774 0.00000 -0.00001 0.00000 -0.00000 2.09774 A54 2.18860 0.00000 0.00001 0.00001 0.00002 2.18862 A55 2.12264 0.00000 0.00002 0.00001 0.00003 2.12267 A56 2.08018 -0.00000 -0.00001 -0.00001 -0.00002 2.08016 A57 2.08037 0.00000 -0.00001 0.00000 -0.00001 2.08036 A58 2.10514 -0.00000 0.00001 -0.00000 0.00001 2.10514 A59 2.10851 0.00000 0.00002 0.00001 0.00002 2.10853 A60 2.06953 -0.00000 -0.00002 -0.00001 -0.00003 2.06950 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A63 2.09396 0.00000 0.00000 0.00000 0.00001 2.09396 A64 2.09682 0.00000 -0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 -0.00001 -0.00000 -0.00001 2.09218 A66 2.09418 -0.00000 0.00001 -0.00000 0.00001 2.09418 A67 2.08877 -0.00000 -0.00000 -0.00000 -0.00000 2.08877 A68 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A69 2.10086 0.00000 -0.00000 0.00000 -0.00000 2.10086 A70 2.10589 0.00000 0.00001 0.00000 0.00001 2.10590 A71 2.07841 0.00000 -0.00001 0.00000 -0.00001 2.07841 A72 2.09888 -0.00000 0.00000 -0.00000 -0.00000 2.09888 A73 3.14128 -0.00000 -0.00001 0.00001 -0.00001 3.14127 A74 3.14140 -0.00000 0.00001 -0.00008 -0.00007 3.14132 D1 -0.00545 0.00000 -0.00005 0.00007 0.00002 -0.00543 D2 3.08250 -0.00000 -0.00015 0.00004 -0.00011 3.08240 D3 0.00034 -0.00000 0.00006 -0.00006 -0.00001 0.00034 D4 3.13519 0.00000 0.00019 -0.00004 0.00015 3.13534 D5 -2.86514 -0.00000 -0.00065 -0.00004 -0.00070 -2.86584 D6 -0.76329 -0.00001 -0.00060 -0.00007 -0.00067 -0.76396 D7 1.30316 0.00000 -0.00074 0.00006 -0.00067 1.30249 D8 0.00247 -0.00000 0.00004 -0.00008 -0.00004 0.00242 D9 3.13669 -0.00000 0.00002 -0.00003 -0.00000 3.13668 D10 -0.00531 0.00000 -0.00002 0.00009 0.00006 -0.00524 D11 3.13722 0.00000 -0.00001 0.00002 0.00001 3.13723 D12 -0.00461 -0.00000 0.00002 0.00002 0.00004 -0.00458 D13 -3.10685 -0.00000 -0.00008 0.00001 -0.00008 -3.10692 D14 0.00131 0.00000 -0.00003 0.00004 0.00000 0.00131 D15 -3.13305 -0.00000 -0.00002 -0.00001 -0.00003 -3.13308 D16 0.00659 -0.00000 0.00000 -0.00007 -0.00007 0.00652 D17 -3.13589 -0.00000 -0.00001 -0.00001 -0.00002 -3.13591 D18 3.10467 -0.00000 0.00011 -0.00006 0.00006 3.10473 D19 -0.03781 0.00000 0.00010 0.00001 0.00011 -0.03771 D20 1.78209 0.00000 0.00004 0.00000 0.00005 1.78214 D21 -0.33329 -0.00000 0.00002 0.00002 0.00004 -0.33325 D22 -2.41219 0.00000 -0.00000 0.00003 0.00003 -2.41216 D23 -1.31173 -0.00000 -0.00008 -0.00001 -0.00009 -1.31182 D24 2.85607 -0.00000 -0.00010 0.00001 -0.00009 2.85598 D25 0.77718 0.00000 -0.00012 0.00001 -0.00011 0.77707 D26 0.00923 -0.00000 0.00003 -0.00006 -0.00003 0.00920 D27 -3.08103 0.00000 0.00012 -0.00003 0.00010 -3.08093 D28 -0.00913 -0.00000 0.00001 0.00002 0.00003 -0.00910 D29 -3.14090 -0.00000 -0.00006 0.00002 -0.00004 -3.14094 D30 1.14666 0.00000 0.00002 -0.00006 -0.00005 1.14661 D31 -0.96883 0.00000 0.00002 -0.00006 -0.00004 -0.96886 D32 -3.01166 -0.00000 0.00004 -0.00015 -0.00011 -3.01177 D33 -3.04645 0.00000 0.00004 -0.00009 -0.00005 -3.04650 D34 1.12125 0.00000 0.00005 -0.00009 -0.00004 1.12121 D35 -0.92159 -0.00000 0.00007 -0.00017 -0.00010 -0.92169 D36 -0.95701 0.00000 0.00002 -0.00009 -0.00007 -0.95708 D37 -3.07249 0.00000 0.00002 -0.00009 -0.00007 -3.07256 D38 1.16786 -0.00001 0.00004 -0.00018 -0.00013 1.16772 D39 -0.04407 0.00000 0.00021 -0.00017 0.00003 -0.04404 D40 -3.12695 0.00000 0.00023 -0.00014 0.00009 -3.12686 D41 2.00117 0.00000 0.00020 -0.00023 -0.00003 2.00115 D42 -1.08171 0.00000 0.00022 -0.00019 0.00003 -1.08168 D43 -2.17821 -0.00000 0.00029 -0.00023 0.00006 -2.17815 D44 1.02210 0.00000 0.00031 -0.00019 0.00012 1.02221 D45 0.09391 0.00000 0.00026 0.00022 0.00049 0.09439 D46 -3.03591 -0.00000 0.00025 0.00013 0.00039 -3.03552 D47 -1.95959 0.00001 0.00025 0.00033 0.00058 -1.95901 D48 1.19377 0.00000 0.00024 0.00024 0.00048 1.19425 D49 2.22573 0.00001 0.00017 0.00031 0.00048 2.22621 D50 -0.90409 0.00000 0.00016 0.00022 0.00038 -0.90371 D51 -3.10757 0.00000 0.00009 0.00001 0.00010 -3.10747 D52 -0.03036 0.00000 0.00008 0.00007 0.00015 -0.03021 D53 -0.02260 -0.00000 0.00007 -0.00003 0.00004 -0.02256 D54 3.05460 0.00000 0.00006 0.00004 0.00010 3.05470 D55 0.05799 0.00000 -0.00026 0.00029 0.00003 0.05802 D56 -3.12404 -0.00000 -0.00010 -0.00014 -0.00024 -3.12428 D57 -3.02586 0.00000 -0.00024 0.00033 0.00009 -3.02577 D58 0.07529 -0.00000 -0.00008 -0.00010 -0.00018 0.07511 D59 3.13919 -0.00000 0.00012 -0.00008 0.00005 3.13924 D60 -0.06005 0.00000 -0.00004 0.00012 0.00008 -0.05997 D61 0.05940 -0.00000 0.00013 -0.00013 -0.00000 0.05940 D62 -3.13984 -0.00000 -0.00003 0.00006 0.00004 -3.13980 D63 -3.10804 0.00000 -0.00014 0.00011 -0.00003 -3.10807 D64 0.09408 0.00000 -0.00013 0.00007 -0.00007 0.09401 D65 0.09201 -0.00000 0.00002 -0.00009 -0.00007 0.09194 D66 -2.98905 -0.00000 0.00003 -0.00013 -0.00010 -2.98916 D67 -0.03947 -0.00000 -0.00003 -0.00003 -0.00007 -0.03954 D68 3.03863 -0.00000 -0.00004 0.00001 -0.00003 3.03860 D69 3.05641 -0.00000 0.00023 -0.00031 -0.00008 3.05633 D70 -0.04380 0.00000 0.00006 0.00013 0.00019 -0.04361 D71 0.08526 -0.00000 0.00024 -0.00014 0.00010 0.08536 D72 -3.11450 -0.00000 0.00014 -0.00018 -0.00004 -3.11454 D73 -3.06792 -0.00000 0.00025 -0.00005 0.00020 -3.06773 D74 0.01550 -0.00000 0.00015 -0.00009 0.00005 0.01556 D75 0.00489 0.00000 -0.00005 0.00004 -0.00001 0.00488 D76 3.13607 0.00000 0.00003 0.00003 0.00006 3.13613 D77 -3.12930 -0.00000 -0.00020 0.00002 -0.00018 -3.12948 D78 0.00188 -0.00000 -0.00012 0.00001 -0.00011 0.00177 D79 -3.08499 -0.00000 -0.00147 -0.00006 -0.00154 -3.08653 D80 0.05704 -0.00000 -0.00144 -0.00008 -0.00152 0.05552 D81 0.06757 -0.00000 -0.00156 -0.00006 -0.00161 0.06596 D82 -3.07358 -0.00000 -0.00152 -0.00008 -0.00160 -3.07518 D83 -3.13871 -0.00000 -0.00001 -0.00002 -0.00002 -3.13873 D84 0.00784 -0.00000 -0.00012 -0.00002 -0.00014 0.00770 D85 0.00244 -0.00000 -0.00004 0.00000 -0.00004 0.00240 D86 -3.13420 -0.00000 -0.00015 0.00000 -0.00015 -3.13435 D87 3.13900 0.00000 0.00001 0.00001 0.00002 3.13902 D88 -0.00142 0.00000 -0.00000 0.00001 0.00001 -0.00140 D89 -0.00216 -0.00000 0.00004 -0.00001 0.00004 -0.00212 D90 3.14061 0.00000 0.00003 -0.00001 0.00003 3.14064 D91 -0.00088 -0.00000 0.00002 -0.00000 0.00001 -0.00087 D92 -3.14087 -0.00000 -0.00003 0.00000 -0.00003 -3.14090 D93 3.13587 0.00000 0.00012 0.00000 0.00012 3.13599 D94 -0.00412 0.00000 0.00008 0.00000 0.00008 -0.00404 D95 -0.00099 0.00000 0.00001 0.00000 0.00001 -0.00098 D96 3.14115 0.00000 -0.00000 0.00001 0.00000 3.14115 D97 3.13901 0.00000 0.00005 0.00000 0.00005 3.13906 D98 -0.00204 0.00000 0.00004 0.00000 0.00004 -0.00199 D99 0.00127 -0.00000 -0.00001 -0.00000 -0.00002 0.00125 D100 -3.14106 0.00000 -0.00000 0.00001 0.00000 -3.14105 D101 -3.14087 -0.00000 0.00000 -0.00001 -0.00000 -3.14088 D102 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 D103 0.00032 0.00000 -0.00002 0.00001 -0.00001 0.00031 D104 3.14072 0.00000 -0.00001 0.00001 -0.00000 3.14072 D105 -3.14053 -0.00000 -0.00003 -0.00000 -0.00003 -3.14056 D106 -0.00013 -0.00000 -0.00002 -0.00000 -0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003809 0.000006 NO RMS Displacement 0.000734 0.000004 NO Predicted change in Energy=-2.415878D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198936 5.352354 7.722892 2 9 0 -0.355169 7.413803 1.490595 3 9 0 2.968535 10.152119 4.811314 4 8 0 2.744105 5.923659 5.048053 5 1 0 1.798278 5.734140 4.989698 6 7 0 5.148316 6.094817 1.613605 7 7 0 4.904073 8.154087 2.516069 8 7 0 4.750252 7.200088 3.459364 9 7 0 1.890724 7.722628 8.747192 10 7 0 -0.117102 9.158477 15.935254 11 6 0 5.141138 7.440945 1.431092 12 6 0 4.894105 5.982418 2.903522 13 6 0 4.427652 7.546762 4.819343 14 6 0 2.931466 7.315108 5.138601 15 6 0 2.022332 8.094457 4.131921 16 6 0 1.197964 7.391390 3.248116 17 6 0 0.431509 8.102213 2.337059 18 6 0 0.407260 9.498677 2.325570 19 6 0 1.253585 10.183338 3.176234 20 6 0 2.055975 9.486294 4.036876 21 6 0 2.581100 7.838475 6.473885 22 6 0 2.215524 7.117701 7.595918 23 6 0 1.758740 5.500486 9.343014 24 6 0 1.640996 6.844505 9.726127 25 6 0 1.266194 7.318503 11.067123 26 6 0 1.061865 6.429063 12.129999 27 6 0 0.705918 6.898157 13.384141 28 6 0 0.549788 8.274640 13.592016 29 6 0 0.753918 9.173333 12.536226 30 6 0 1.109112 8.693827 11.286706 31 6 0 0.182036 8.762412 14.884626 32 1 0 5.321822 7.910752 0.473664 33 1 0 4.806376 5.067725 3.471603 34 1 0 1.177775 6.308702 3.207563 35 1 0 -0.320447 9.997640 1.685973 36 1 0 2.598881 8.916069 6.601450 37 1 0 1.597880 4.618080 9.947566 38 1 0 1.182871 5.360237 11.991042 39 1 0 0.549604 6.205313 14.203550 40 1 0 0.632702 10.238462 12.700683 41 1 0 1.268560 9.380592 10.463098 42 1 0 4.682719 8.594783 4.961465 43 1 0 5.017137 6.928771 5.501185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043760 0.000000 3 F 5.666332 5.438066 0.000000 4 O 2.788972 4.947881 4.241025 0.000000 5 H 2.788662 4.438730 4.573824 0.966390 0.000000 6 N 6.824476 5.660671 5.607003 4.195826 4.769784 7 N 6.502190 5.409181 3.606464 4.006397 4.649833 8 N 5.301038 5.476043 3.703616 2.859691 3.633879 9 N 2.600458 7.602474 4.749236 4.200973 4.252222 10 N 9.343099 14.551588 11.586653 11.712459 11.627552 11 C 7.252966 5.496696 4.847326 4.596774 5.172193 12 C 5.557629 5.621397 4.973318 3.037263 3.741379 13 C 4.267692 5.828689 2.986130 2.349703 3.198159 14 C 3.326795 4.911177 2.856067 1.406924 1.950833 15 C 4.521658 3.618342 2.364498 2.464268 2.521325 16 C 5.018290 2.345550 3.633199 2.790082 2.477895 17 C 6.300216 1.345092 4.093965 4.176564 3.809504 18 C 7.037982 2.371746 3.628505 5.064930 4.817079 19 C 6.701060 3.619364 2.369708 4.885717 4.835361 20 C 5.540453 4.073375 1.369614 3.766746 3.879812 21 C 2.808357 5.799586 2.875273 2.392925 2.691440 22 C 1.769986 6.631071 4.186734 2.862997 2.980053 23 C 1.685381 8.354033 6.605876 4.426817 4.359761 24 C 2.559446 8.493101 6.071084 4.893791 4.867382 25 C 3.989941 9.713278 7.075485 6.352874 6.303047 26 C 4.677053 10.778433 8.429691 7.296529 7.211735 27 C 6.055440 11.951913 9.444632 8.636795 8.544873 28 C 6.760627 12.165705 9.299247 9.129154 9.056089 29 C 6.313173 11.239750 8.095482 8.402022 8.358757 30 C 5.005391 9.987310 6.893096 7.019105 6.991925 31 C 8.184548 13.472468 10.543599 10.553715 10.473408 32 H 8.297537 5.788725 5.420045 5.614107 6.127607 33 H 4.995319 6.005832 5.569878 2.733273 3.434731 34 H 4.727111 2.553261 4.533288 2.447254 1.972601 35 H 8.023115 2.591446 4.539717 6.106749 5.794915 36 H 3.757347 6.091309 2.206593 3.374708 3.655596 37 H 2.418595 9.118707 7.673680 5.198422 5.085883 38 H 4.387431 10.809351 8.814716 7.138627 7.038277 39 H 6.741421 12.802276 10.471036 9.419038 9.310008 40 H 7.148815 11.602614 8.228349 9.035392 9.005930 41 H 4.959943 9.327945 5.952129 6.591687 6.598130 42 H 4.930315 6.230727 2.320833 3.301610 4.062521 43 H 3.919608 6.721738 3.881065 2.526313 3.471284 6 7 8 9 10 6 N 0.000000 7 N 2.261568 0.000000 8 N 2.187899 1.350400 0.000000 9 N 8.009352 6.934934 6.034159 0.000000 10 N 15.563427 14.362991 13.534188 7.600083 0.000000 11 C 1.358463 1.319829 2.079589 8.010609 15.523200 12 C 1.319523 2.205985 1.346244 6.796845 14.318714 13 C 3.592249 2.429175 1.440068 4.679202 12.116761 14 C 4.339255 3.387143 2.478115 3.777716 11.369234 15 C 4.484668 3.304385 2.948521 4.632095 12.042757 16 C 4.467439 3.853939 3.563702 5.552429 12.876935 17 C 5.176996 4.476445 4.552465 6.585074 13.650186 18 C 5.879691 4.697397 5.042874 6.825852 13.624030 19 C 5.858903 4.228444 4.605065 6.123448 12.873294 20 C 5.190080 3.492748 3.580417 5.032386 12.099633 21 C 5.766564 4.600013 3.768302 2.378647 9.926741 22 C 6.740595 5.840142 4.852084 1.340471 8.896653 23 C 8.460863 7.971317 6.815800 2.304417 7.768997 24 C 8.869968 8.021696 7.004729 1.338573 6.855555 25 C 10.292583 9.330213 8.368434 2.436274 5.384953 26 C 11.287398 10.495996 9.454026 3.715334 4.829040 27 C 12.606576 11.718227 10.721427 4.856420 3.506364 28 C 13.014623 11.901720 11.021307 5.057188 2.591654 29 C 12.169291 10.893401 10.112063 4.213509 3.508886 30 C 10.799949 9.571683 8.761076 2.829007 4.829958 31 C 14.418737 13.253259 12.403470 6.455143 1.161968 32 H 2.151090 2.098844 3.121881 8.958744 16.437746 33 H 2.150348 3.232371 2.133136 6.586454 14.011334 34 H 4.283882 4.215318 3.690605 5.761508 13.106947 35 H 6.718976 5.602085 6.056666 7.741174 14.275418 36 H 6.271975 4.752353 4.176804 2.555386 9.723951 37 H 9.178303 8.869126 7.661657 3.341387 7.707709 38 H 11.133532 10.555948 9.428721 4.074863 5.627910 39 H 13.403994 12.623641 11.578970 5.820024 3.487761 40 H 12.668222 11.239020 10.563518 4.852024 3.491564 41 H 10.205995 8.824768 8.119672 2.465820 5.649237 42 H 4.204137 2.494628 2.050864 4.784101 11.990833 43 H 3.978186 3.228793 2.076988 4.576158 11.840683 11 12 13 14 15 11 C 0.000000 12 C 2.087194 0.000000 13 C 3.464175 2.516966 0.000000 14 C 4.317883 3.259386 1.547308 0.000000 15 C 4.177141 3.770511 2.560875 1.564389 0.000000 16 C 4.341965 3.970568 3.594966 2.566083 1.398212 17 C 4.841349 4.972844 4.737026 3.836399 2.398396 18 C 5.238698 5.729737 5.117854 4.364944 2.800571 19 C 5.067477 5.565563 4.441401 3.859134 2.422341 20 C 4.526787 4.649368 3.162102 2.587340 1.395484 21 C 5.669356 4.641383 2.496470 1.476364 2.421270 22 C 6.831456 5.521073 3.575888 2.567089 3.604255 23 C 8.820686 7.178428 5.636837 4.727073 5.826977 24 C 9.022990 7.607487 5.686400 4.788755 5.744819 25 C 10.386688 9.032787 7.005831 6.157963 7.019322 26 C 11.494825 10.000672 8.125483 7.291099 8.225892 27 C 12.760924 11.323554 9.360970 8.550780 9.421659 28 C 13.025500 11.763133 9.619118 8.834779 9.575712 29 C 12.065359 10.959566 8.700135 7.932186 8.567684 30 C 10.721944 9.589353 7.359026 6.559042 7.237691 31 C 14.399186 13.171136 10.991496 10.229323 10.929480 32 H 1.081681 3.131393 4.451624 5.275437 4.929830 33 H 3.147685 1.080312 2.847008 3.368220 4.165096 34 H 4.488438 3.742995 3.833057 2.795925 2.180971 35 H 6.035775 6.692981 6.194292 5.448996 3.885020 36 H 5.947409 5.248717 2.897466 2.193995 2.665714 37 H 9.646428 7.895890 6.548546 5.672614 6.788747 38 H 11.467771 9.835821 8.169624 7.337237 8.363399 39 H 13.628817 12.108468 10.242171 9.438125 10.352560 40 H 12.456155 11.500341 9.152181 8.427063 8.941561 41 H 10.016798 9.046511 6.722705 5.948255 6.504316 42 H 3.742329 3.332306 1.087937 2.176197 2.831277 43 H 4.104066 2.767413 1.092847 2.151918 3.493218 16 17 18 19 20 16 C 0.000000 17 C 1.386632 0.000000 18 C 2.432481 1.396721 0.000000 19 C 2.793428 2.389792 1.381542 0.000000 20 C 2.397279 2.728360 2.376339 1.367628 0.000000 21 C 3.538154 4.669436 4.968941 4.258542 2.988324 22 C 4.473669 5.639820 6.059327 5.464162 4.278139 23 C 6.406072 7.590384 8.188807 7.759733 6.643050 24 C 6.516133 7.592300 7.958328 7.361996 6.286401 25 C 7.819644 8.804823 9.050176 8.394853 7.399151 26 C 8.934900 9.954821 10.294556 9.710883 8.708247 27 C 10.159940 11.115893 11.364150 10.737491 9.792470 28 C 10.401756 11.256899 11.333640 10.612586 9.748713 29 C 9.467919 10.260324 10.221719 9.427578 8.604200 30 C 8.143904 8.994739 9.024542 8.247380 7.354223 31 C 11.760960 12.567400 12.582635 11.842875 11.032195 32 H 4.997352 5.236798 5.486710 5.386937 5.083756 33 H 4.297674 5.443783 6.348145 6.235308 5.235264 34 H 1.083635 2.128702 3.398168 3.875505 3.399425 35 H 3.396823 2.140560 1.089773 2.175532 3.381657 36 H 3.941074 4.852308 4.840020 3.892030 2.682712 37 H 7.261804 8.451001 9.128671 8.771635 7.671090 38 H 8.975776 10.063914 10.542752 10.048291 9.003078 39 H 11.038508 12.017727 12.326918 11.744018 10.788663 40 H 9.888193 10.583418 10.403898 9.544824 8.812095 41 H 7.484509 8.268459 8.183835 7.330963 6.475147 42 H 4.065370 5.020250 5.103383 4.179655 2.923942 43 H 4.458298 5.693562 6.159539 5.491988 4.177752 21 22 23 24 25 21 C 0.000000 22 C 1.382794 0.000000 23 C 3.791354 2.424124 0.000000 24 C 3.528293 2.223175 1.402508 0.000000 25 C 4.805952 3.604277 2.553495 1.470857 0.000000 26 C 6.023798 4.728958 3.019136 2.507307 1.400914 27 C 7.221644 5.985870 4.403706 3.776019 2.420573 28 C 7.415137 6.329801 5.216467 4.263933 2.793300 29 C 6.470890 5.546942 4.969515 3.755929 2.420968 30 C 5.105059 4.162960 3.794389 2.477559 1.401574 31 C 8.794870 7.743734 6.620848 5.693597 4.222985 32 H 6.596926 7.810539 9.857500 10.014661 11.358708 33 H 4.652162 5.284401 6.629392 7.231573 8.677028 34 H 3.870193 4.581383 6.215665 6.556931 7.924658 35 H 6.000423 7.046464 9.120180 8.856275 9.884390 36 H 1.085264 2.090468 4.459621 3.869435 4.926510 37 H 4.837781 3.487096 1.081665 2.237826 2.942058 38 H 6.207715 4.844808 2.713549 2.746410 2.166881 39 H 8.157322 6.875211 5.058023 4.652635 3.404389 40 H 6.951921 6.188950 5.915262 4.624239 3.405289 41 H 4.473780 3.773346 4.068180 2.667127 2.148735 42 H 2.697447 3.899893 6.109198 5.917563 7.112003 43 H 2.776326 3.503232 5.236105 5.408841 6.723178 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.409538 1.400820 0.000000 29 C 2.791213 2.428516 1.401431 0.000000 30 C 2.417133 2.790382 2.408945 1.384698 0.000000 31 C 3.715721 2.449766 1.429686 2.451711 3.716073 32 H 12.498512 13.748176 13.964093 12.960142 11.631080 33 H 9.531130 10.882217 11.437903 10.744572 9.375192 34 H 8.924001 10.204551 10.587548 9.767791 8.424138 35 H 11.123094 12.145261 12.061505 10.934429 9.793755 36 H 6.253997 7.325311 7.312881 6.220261 4.921426 37 H 2.886171 4.219525 5.267917 5.306954 4.317859 38 H 1.084593 2.129180 3.384917 3.875684 3.407984 39 H 2.147577 1.084388 2.157797 3.410403 3.874755 40 H 3.875743 3.410295 2.158228 1.084546 2.147602 41 H 3.395998 3.874473 3.395569 2.146083 1.084158 42 H 8.317982 9.467574 9.574447 8.552614 7.265615 43 H 7.735313 8.984906 9.339707 8.526717 7.201412 31 32 33 34 35 31 C 0.000000 32 H 15.323791 0.000000 33 H 12.856607 4.163667 0.000000 34 H 11.973554 5.216694 3.844020 0.000000 35 H 13.265848 6.136774 7.333271 4.262414 0.000000 36 H 8.629934 6.780475 5.429432 4.509587 5.818435 37 H 6.599596 10.698797 7.241183 6.961489 10.043583 38 H 4.577040 12.501441 9.262623 8.834541 11.399997 39 H 2.671652 14.635312 11.601245 11.014400 13.108335 40 H 2.674216 13.300605 11.372423 10.288802 11.058496 41 H 4.594844 10.880173 8.944158 7.879565 8.941120 42 H 10.897402 4.584399 3.830811 4.537287 6.142355 43 H 10.713982 5.131578 2.761723 4.515074 7.243177 36 37 38 39 40 36 H 0.000000 37 H 5.538159 0.000000 38 H 6.610350 2.213328 0.000000 39 H 8.327043 4.661715 2.451606 0.000000 40 H 6.543335 6.332449 4.960177 4.304858 0.000000 41 H 4.110701 4.801639 4.301768 4.958858 2.479323 42 H 2.671171 7.084603 8.492713 10.402323 8.888184 43 H 3.317816 6.066376 7.699359 9.808842 9.055942 41 42 43 41 H 0.000000 42 H 6.522419 0.000000 43 H 6.684597 1.782900 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166909 0.0585155 0.0554178 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5862110300 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.001025 -0.000498 0.000215 Rot= 1.000000 0.000008 -0.000003 -0.000036 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2021 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856086 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 -0.000008063 0.000001885 0.000009243 2 9 -0.000002620 -0.000006246 -0.000004953 3 9 -0.000007813 -0.000005786 -0.000000876 4 8 -0.000002450 -0.000011148 -0.000000803 5 1 0.000000418 0.000001188 0.000001221 6 7 0.000003548 -0.000000736 -0.000010229 7 7 -0.000004126 -0.000005012 -0.000006158 8 7 0.000006339 -0.000004747 -0.000001961 9 7 0.000000212 0.000001626 -0.000000403 10 7 0.000003692 0.000000845 0.000001271 11 6 -0.000001084 0.000009518 -0.000002373 12 6 -0.000008788 0.000005434 0.000010484 13 6 -0.000001485 -0.000003523 0.000009590 14 6 -0.000031156 0.000028489 -0.000005147 15 6 0.000015528 -0.000024607 0.000005130 16 6 0.000003739 0.000006797 -0.000002627 17 6 -0.000001706 0.000010087 0.000003320 18 6 -0.000005464 -0.000007854 0.000000135 19 6 -0.000003253 -0.000001225 0.000006487 20 6 0.000011617 0.000008281 -0.000007680 21 6 0.000007518 -0.000011345 -0.000001901 22 6 0.000011053 -0.000000998 0.000001289 23 6 0.000010727 -0.000003145 -0.000015866 24 6 -0.000005627 0.000006348 0.000013166 25 6 0.000002220 0.000005723 -0.000002346 26 6 0.000003275 -0.000001960 -0.000007322 27 6 -0.000000020 0.000006910 0.000007271 28 6 0.000005265 -0.000005234 -0.000005638 29 6 -0.000000805 0.000004195 0.000006218 30 6 0.000003957 -0.000008484 -0.000004893 31 6 -0.000002689 0.000001773 0.000002439 32 1 -0.000001086 -0.000001010 -0.000002838 33 1 -0.000000541 0.000001322 0.000002326 34 1 -0.000002285 -0.000001687 0.000004944 35 1 -0.000002904 -0.000001895 -0.000000545 36 1 -0.000006163 0.000002489 0.000000937 37 1 0.000001793 -0.000001965 0.000000315 38 1 0.000001206 0.000000091 0.000000609 39 1 0.000002640 0.000000414 -0.000000054 40 1 0.000001058 -0.000000589 -0.000000278 41 1 0.000000035 0.000001496 -0.000000067 42 1 0.000001730 0.000002497 -0.000001321 43 1 0.000002560 0.000001791 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031156 RMS 0.000006819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019691 RMS 0.000003355 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= -2.96D-08 DEPred=-2.42D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.64D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00272 0.00356 0.00893 0.01139 Eigenvalues --- 0.01204 0.01510 0.01552 0.01734 0.01759 Eigenvalues --- 0.01797 0.01836 0.02016 0.02042 0.02074 Eigenvalues --- 0.02075 0.02094 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02194 0.02209 0.02215 0.02230 Eigenvalues --- 0.02300 0.02315 0.02361 0.02416 0.02500 Eigenvalues --- 0.02545 0.02546 0.02584 0.04046 0.04503 Eigenvalues --- 0.05523 0.06141 0.06509 0.06849 0.07426 Eigenvalues --- 0.08200 0.08420 0.09513 0.12196 0.12965 Eigenvalues --- 0.15611 0.15873 0.15983 0.15991 0.16002 Eigenvalues --- 0.16004 0.16008 0.16024 0.16065 0.16095 Eigenvalues --- 0.16455 0.17935 0.20237 0.21773 0.22043 Eigenvalues --- 0.22453 0.23007 0.23602 0.23709 0.23841 Eigenvalues --- 0.24008 0.24088 0.24437 0.24949 0.24982 Eigenvalues --- 0.25040 0.25083 0.25450 0.25873 0.26457 Eigenvalues --- 0.27822 0.28636 0.31761 0.32585 0.34363 Eigenvalues --- 0.34702 0.34861 0.34963 0.35191 0.35323 Eigenvalues --- 0.35371 0.35407 0.35448 0.35528 0.35759 Eigenvalues --- 0.35829 0.35875 0.36624 0.36994 0.39063 Eigenvalues --- 0.40372 0.41168 0.41409 0.41831 0.42471 Eigenvalues --- 0.43407 0.44596 0.44732 0.45582 0.46306 Eigenvalues --- 0.46676 0.46878 0.46994 0.47646 0.49203 Eigenvalues --- 0.49465 0.50649 0.51668 0.52349 0.54039 Eigenvalues --- 0.54331 0.54620 0.55693 0.56820 0.57571 Eigenvalues --- 0.60865 0.68099 1.27061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.27267575D-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: 1.50501 -0.60693 0.10192 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049047 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34479 -0.00000 0.00003 0.00000 0.00004 3.34482 R2 3.18491 -0.00001 -0.00000 -0.00002 -0.00003 3.18488 R3 2.54186 0.00001 -0.00001 0.00001 0.00000 2.54186 R4 2.58820 -0.00001 0.00003 0.00000 0.00003 2.58823 R5 1.82621 -0.00000 -0.00001 0.00000 -0.00001 1.82620 R6 2.65870 0.00001 0.00003 0.00003 0.00007 2.65877 R7 2.56712 0.00000 0.00001 0.00000 0.00002 2.56714 R8 2.49354 0.00001 -0.00001 0.00001 -0.00000 2.49353 R9 2.55189 0.00000 0.00001 -0.00000 0.00001 2.55189 R10 2.49412 -0.00000 -0.00001 -0.00000 -0.00001 2.49411 R11 2.54403 -0.00001 0.00001 -0.00000 0.00000 2.54403 R12 2.72134 0.00001 -0.00000 0.00000 -0.00000 2.72133 R13 2.53312 0.00000 -0.00001 0.00000 -0.00001 2.53311 R14 2.52954 0.00000 0.00000 -0.00000 -0.00000 2.52953 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 -0.00000 -0.00000 -0.00000 2.04408 R17 2.04149 0.00000 -0.00000 -0.00000 -0.00000 2.04149 R18 2.92399 0.00001 -0.00001 0.00002 0.00001 2.92400 R19 2.05590 0.00000 -0.00000 0.00001 0.00000 2.05590 R20 2.06518 0.00000 -0.00000 -0.00000 -0.00001 2.06518 R21 2.95627 -0.00002 -0.00004 -0.00006 -0.00009 2.95617 R22 2.78992 -0.00001 0.00002 -0.00000 0.00001 2.78994 R23 2.64224 -0.00000 -0.00001 -0.00001 -0.00002 2.64222 R24 2.63708 0.00000 0.00000 0.00001 0.00001 2.63710 R25 2.62035 0.00000 -0.00000 0.00000 0.00000 2.62036 R26 2.04777 0.00000 -0.00001 0.00000 -0.00000 2.04777 R27 2.63942 -0.00001 0.00001 -0.00001 0.00000 2.63942 R28 2.61074 0.00000 0.00001 0.00000 0.00002 2.61075 R29 2.05937 0.00000 -0.00000 0.00000 0.00000 2.05937 R30 2.58444 -0.00000 -0.00001 -0.00001 -0.00002 2.58442 R31 2.61310 -0.00000 -0.00000 -0.00002 -0.00002 2.61308 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65036 0.00001 -0.00000 0.00001 0.00001 2.65037 R34 2.04405 0.00000 -0.00000 0.00000 0.00000 2.04405 R35 2.77952 -0.00001 0.00001 -0.00001 -0.00000 2.77951 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64859 -0.00001 0.00001 -0.00000 0.00000 2.64859 R38 2.61822 0.00001 0.00000 0.00000 0.00001 2.61823 R39 2.04958 0.00000 -0.00001 0.00000 -0.00001 2.04958 R40 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64716 R41 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 0.00000 2.64833 R43 2.70172 0.00000 -0.00001 0.00000 -0.00001 2.70171 R44 2.61670 0.00000 -0.00000 0.00000 -0.00000 2.61670 R45 2.04949 -0.00000 -0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 A1 1.55454 0.00000 -0.00000 -0.00001 -0.00001 1.55453 A2 1.90517 -0.00000 -0.00001 -0.00000 -0.00002 1.90515 A3 1.78721 -0.00000 0.00001 -0.00002 -0.00001 1.78720 A4 1.78541 0.00001 0.00000 -0.00000 0.00000 1.78541 A5 1.91602 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A6 2.11196 0.00000 -0.00001 0.00000 -0.00001 2.11195 A7 2.25441 -0.00000 0.00001 0.00000 0.00001 2.25442 A8 1.95764 -0.00000 0.00001 -0.00001 0.00000 1.95764 A9 2.01078 -0.00000 -0.00001 0.00001 0.00000 2.01078 A10 2.15127 0.00000 0.00000 -0.00001 -0.00001 2.15127 A11 2.12111 0.00000 0.00000 0.00000 0.00001 2.12111 A12 1.92534 0.00000 -0.00000 0.00001 0.00001 1.92534 A13 2.21657 0.00000 0.00001 0.00000 0.00002 2.21659 A14 2.14128 -0.00000 -0.00001 -0.00002 -0.00003 2.14125 A15 1.95566 -0.00000 0.00000 -0.00001 -0.00001 1.95565 A16 1.87837 -0.00000 -0.00000 -0.00001 -0.00001 1.87836 A17 1.90948 0.00000 0.00002 0.00001 0.00002 1.90951 A18 1.92194 0.00000 -0.00000 0.00000 0.00000 1.92194 A19 1.88408 0.00000 -0.00001 0.00002 0.00001 1.88409 A20 1.91428 -0.00000 -0.00000 -0.00001 -0.00001 1.91427 A21 1.83751 0.00001 -0.00004 0.00000 -0.00004 1.83747 A22 1.95400 -0.00000 0.00000 -0.00001 -0.00000 1.95400 A23 1.95757 -0.00000 -0.00001 -0.00004 -0.00006 1.95752 A24 1.93327 -0.00000 0.00002 -0.00002 0.00000 1.93327 A25 1.94230 -0.00001 0.00001 -0.00007 -0.00006 1.94224 A26 1.84158 0.00001 0.00002 0.00013 0.00015 1.84173 A27 2.09311 0.00000 0.00002 0.00001 0.00003 2.09314 A28 2.12551 -0.00000 -0.00001 0.00001 -0.00000 2.12550 A29 2.06313 -0.00000 -0.00001 -0.00001 -0.00002 2.06310 A30 2.07537 0.00000 0.00001 0.00001 0.00001 2.07538 A31 2.13771 -0.00000 -0.00004 -0.00003 -0.00006 2.13765 A32 2.06837 0.00000 0.00003 0.00002 0.00006 2.06842 A33 2.06506 -0.00000 0.00000 -0.00001 -0.00000 2.06506 A34 2.09021 0.00000 0.00000 0.00000 0.00001 2.09021 A35 2.12649 -0.00000 -0.00001 0.00000 -0.00000 2.12649 A36 2.07121 -0.00000 0.00001 -0.00001 0.00000 2.07121 A37 2.06485 -0.00000 -0.00002 0.00000 -0.00001 2.06483 A38 2.14545 0.00000 0.00001 0.00001 0.00002 2.14546 A39 2.08783 0.00000 -0.00002 -0.00000 -0.00002 2.08781 A40 2.05152 -0.00000 -0.00003 0.00000 -0.00002 2.05150 A41 2.09321 0.00000 -0.00000 0.00001 0.00000 2.09321 A42 2.13774 -0.00000 0.00002 0.00000 0.00003 2.13777 A43 2.22919 0.00000 0.00000 -0.00002 -0.00002 2.22917 A44 2.04251 0.00000 -0.00002 0.00002 0.00001 2.04252 A45 2.01143 -0.00000 0.00001 -0.00000 0.00001 2.01145 A46 1.96732 0.00000 -0.00001 0.00001 0.00000 1.96732 A47 2.19022 -0.00000 -0.00001 -0.00001 -0.00002 2.19020 A48 2.12437 -0.00000 0.00001 0.00000 0.00002 2.12439 A49 1.94845 0.00000 0.00001 0.00001 0.00002 1.94847 A50 2.09949 -0.00000 -0.00001 -0.00001 -0.00002 2.09948 A51 2.23522 -0.00000 0.00000 -0.00001 -0.00000 2.23522 A52 1.99679 -0.00000 -0.00001 -0.00000 -0.00001 1.99677 A53 2.09774 -0.00000 -0.00000 0.00000 0.00000 2.09774 A54 2.18862 0.00000 0.00001 0.00000 0.00001 2.18863 A55 2.12267 -0.00000 0.00001 -0.00001 0.00000 2.12267 A56 2.08016 0.00000 -0.00001 0.00000 -0.00000 2.08015 A57 2.08036 0.00000 -0.00000 0.00001 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00001 -0.00000 2.10514 A59 2.10853 0.00000 0.00001 0.00000 0.00001 2.10854 A60 2.06950 0.00000 -0.00001 0.00000 -0.00001 2.06949 A61 2.08938 -0.00000 -0.00000 -0.00000 -0.00000 2.08938 A62 2.09984 -0.00000 -0.00000 -0.00000 -0.00001 2.09983 A63 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A64 2.09682 0.00000 0.00000 0.00001 0.00001 2.09682 A65 2.09218 0.00000 -0.00000 -0.00000 -0.00001 2.09218 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08877 -0.00000 -0.00000 -0.00001 -0.00001 2.08876 A68 2.09355 0.00000 0.00000 0.00001 0.00001 2.09356 A69 2.10086 0.00000 -0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 0.00000 2.10590 A71 2.07841 0.00000 -0.00000 0.00001 0.00000 2.07841 A72 2.09888 -0.00000 -0.00000 -0.00000 -0.00001 2.09888 A73 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 A74 3.14132 0.00000 -0.00004 0.00007 0.00003 3.14135 D1 -0.00543 -0.00000 0.00002 -0.00013 -0.00011 -0.00554 D2 3.08240 0.00000 -0.00004 -0.00004 -0.00008 3.08232 D3 0.00034 0.00000 -0.00001 0.00011 0.00010 0.00043 D4 3.13534 0.00000 0.00005 0.00002 0.00007 3.13541 D5 -2.86584 -0.00000 -0.00027 -0.00016 -0.00043 -2.86627 D6 -0.76396 -0.00001 -0.00026 -0.00019 -0.00045 -0.76441 D7 1.30249 0.00001 -0.00025 -0.00006 -0.00031 1.30218 D8 0.00242 0.00000 -0.00003 0.00004 0.00001 0.00244 D9 3.13668 0.00000 -0.00000 0.00003 0.00003 3.13671 D10 -0.00524 -0.00000 0.00003 -0.00009 -0.00006 -0.00530 D11 3.13723 0.00000 0.00001 0.00000 0.00001 3.13724 D12 -0.00458 -0.00000 0.00002 -0.00009 -0.00007 -0.00465 D13 -3.10692 -0.00000 -0.00003 -0.00004 -0.00006 -3.10699 D14 0.00131 0.00000 0.00001 0.00003 0.00004 0.00135 D15 -3.13308 0.00000 -0.00001 0.00004 0.00002 -3.13306 D16 0.00652 0.00000 -0.00003 0.00012 0.00009 0.00661 D17 -3.13591 0.00000 -0.00001 0.00003 0.00002 -3.13589 D18 3.10473 0.00000 0.00001 0.00006 0.00008 3.10480 D19 -0.03771 -0.00000 0.00004 -0.00003 0.00001 -0.03769 D20 1.78214 -0.00000 0.00002 -0.00004 -0.00002 1.78211 D21 -0.33325 -0.00000 0.00002 -0.00003 -0.00001 -0.33325 D22 -2.41216 0.00000 0.00001 -0.00002 -0.00000 -2.41216 D23 -1.31182 0.00000 -0.00004 0.00003 -0.00001 -1.31183 D24 2.85598 -0.00000 -0.00003 0.00004 0.00000 2.85599 D25 0.77707 0.00000 -0.00004 0.00005 0.00001 0.77708 D26 0.00920 0.00000 -0.00002 0.00011 0.00009 0.00929 D27 -3.08093 -0.00000 0.00003 0.00003 0.00006 -3.08087 D28 -0.00910 0.00000 0.00001 -0.00003 -0.00002 -0.00912 D29 -3.14094 -0.00000 -0.00001 -0.00005 -0.00007 -3.14101 D30 1.14661 0.00000 -0.00003 0.00020 0.00018 1.14679 D31 -0.96886 0.00001 -0.00002 0.00022 0.00020 -0.96866 D32 -3.01177 -0.00000 -0.00006 0.00012 0.00005 -3.01171 D33 -3.04650 -0.00000 -0.00003 0.00018 0.00016 -3.04634 D34 1.12121 0.00000 -0.00002 0.00020 0.00018 1.12139 D35 -0.92169 -0.00000 -0.00006 0.00010 0.00003 -0.92166 D36 -0.95708 0.00000 -0.00004 0.00019 0.00015 -0.95693 D37 -3.07256 0.00000 -0.00004 0.00021 0.00017 -3.07239 D38 1.16772 -0.00000 -0.00008 0.00010 0.00003 1.16775 D39 -0.04404 0.00000 -0.00001 -0.00003 -0.00004 -0.04408 D40 -3.12686 0.00000 0.00002 -0.00003 -0.00002 -3.12688 D41 2.00115 0.00000 -0.00004 -0.00005 -0.00009 2.00106 D42 -1.08168 0.00000 -0.00001 -0.00005 -0.00006 -1.08174 D43 -2.17815 -0.00000 -0.00001 -0.00006 -0.00007 -2.17822 D44 1.02221 -0.00000 0.00002 -0.00006 -0.00004 1.02217 D45 0.09439 0.00000 0.00022 0.00021 0.00043 0.09482 D46 -3.03552 0.00000 0.00017 0.00013 0.00030 -3.03523 D47 -1.95901 0.00000 0.00027 0.00028 0.00055 -1.95846 D48 1.19425 0.00000 0.00022 0.00020 0.00042 1.19467 D49 2.22621 0.00000 0.00023 0.00027 0.00049 2.22670 D50 -0.90371 0.00000 0.00018 0.00018 0.00036 -0.90335 D51 -3.10747 -0.00000 0.00004 -0.00006 -0.00003 -3.10749 D52 -0.03021 0.00000 0.00007 0.00001 0.00008 -0.03013 D53 -0.02256 -0.00000 0.00001 -0.00006 -0.00005 -0.02261 D54 3.05470 0.00000 0.00004 0.00001 0.00006 3.05475 D55 0.05802 -0.00000 0.00005 -0.00016 -0.00012 0.05791 D56 -3.12428 0.00000 -0.00010 0.00016 0.00005 -3.12423 D57 -3.02577 -0.00000 0.00007 -0.00017 -0.00009 -3.02586 D58 0.07511 0.00000 -0.00008 0.00015 0.00007 0.07519 D59 3.13924 -0.00000 0.00001 0.00000 0.00001 3.13924 D60 -0.05997 -0.00000 0.00005 -0.00004 0.00000 -0.05996 D61 0.05940 -0.00000 -0.00002 -0.00007 -0.00009 0.05931 D62 -3.13980 -0.00000 0.00002 -0.00011 -0.00009 -3.13990 D63 -3.10807 0.00000 0.00000 0.00002 0.00002 -3.10806 D64 0.09401 0.00000 -0.00002 -0.00004 -0.00005 0.09396 D65 0.09194 0.00000 -0.00004 0.00006 0.00002 0.09196 D66 -2.98916 0.00000 -0.00006 0.00001 -0.00005 -2.98921 D67 -0.03954 0.00000 -0.00003 0.00003 -0.00000 -0.03954 D68 3.03860 0.00000 -0.00001 0.00008 0.00007 3.03867 D69 3.05633 0.00000 -0.00007 0.00019 0.00012 3.05646 D70 -0.04361 -0.00000 0.00009 -0.00014 -0.00005 -0.04365 D71 0.08536 -0.00000 0.00002 -0.00024 -0.00022 0.08514 D72 -3.11454 -0.00000 -0.00004 -0.00015 -0.00019 -3.11473 D73 -3.06773 -0.00000 0.00007 -0.00016 -0.00009 -3.06782 D74 0.01556 -0.00000 0.00001 -0.00007 -0.00006 0.01550 D75 0.00488 -0.00000 0.00000 -0.00007 -0.00007 0.00481 D76 3.13613 -0.00000 0.00003 -0.00004 -0.00002 3.13612 D77 -3.12948 -0.00000 -0.00006 0.00002 -0.00004 -3.12953 D78 0.00177 0.00000 -0.00004 0.00005 0.00001 0.00178 D79 -3.08653 -0.00000 -0.00057 0.00010 -0.00047 -3.08700 D80 0.05552 -0.00000 -0.00057 0.00010 -0.00047 0.05505 D81 0.06596 -0.00000 -0.00060 0.00007 -0.00052 0.06543 D82 -3.07518 -0.00000 -0.00060 0.00007 -0.00052 -3.07570 D83 -3.13873 -0.00000 -0.00001 -0.00000 -0.00001 -3.13874 D84 0.00770 -0.00000 -0.00005 0.00000 -0.00005 0.00765 D85 0.00240 -0.00000 -0.00001 -0.00000 -0.00001 0.00239 D86 -3.13435 -0.00000 -0.00006 0.00000 -0.00005 -3.13440 D87 3.13902 0.00000 0.00001 0.00000 0.00001 3.13903 D88 -0.00140 0.00000 0.00001 0.00000 0.00001 -0.00139 D89 -0.00212 0.00000 0.00001 0.00000 0.00001 -0.00211 D90 3.14064 0.00000 0.00001 0.00000 0.00001 3.14065 D91 -0.00087 0.00000 0.00001 -0.00000 0.00000 -0.00086 D92 -3.14090 -0.00000 -0.00001 0.00000 -0.00001 -3.14091 D93 3.13599 0.00000 0.00005 -0.00000 0.00004 3.13604 D94 -0.00404 0.00000 0.00003 -0.00000 0.00003 -0.00401 D95 -0.00098 -0.00000 0.00001 0.00000 0.00001 -0.00097 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13906 0.00000 0.00002 -0.00000 0.00002 3.13908 D98 -0.00199 -0.00000 0.00002 -0.00000 0.00001 -0.00198 D99 0.00125 0.00000 -0.00001 0.00000 -0.00001 0.00125 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D102 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D103 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14056 -0.00000 -0.00001 0.00000 -0.00001 -3.14057 D106 -0.00015 -0.00000 -0.00001 -0.00000 -0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002133 0.000006 NO RMS Displacement 0.000490 0.000004 NO Predicted change in Energy=-1.129861D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198936 5.352425 7.722920 2 9 0 -0.354627 7.413644 1.489613 3 9 0 2.968066 10.152144 4.811206 4 8 0 2.743565 5.923705 5.048084 5 1 0 1.797733 5.734188 4.989899 6 7 0 5.148550 6.094982 1.613977 7 7 0 4.904166 8.154203 2.516529 8 7 0 4.750079 7.200141 3.459720 9 7 0 1.890278 7.722676 8.747176 10 7 0 -0.116471 9.158323 15.935567 11 6 0 5.141496 7.441132 1.431567 12 6 0 4.893958 5.982505 2.903810 13 6 0 4.427213 7.546745 4.819654 14 6 0 2.930928 7.315196 5.138557 15 6 0 2.022116 8.094439 4.131582 16 6 0 1.198013 7.391338 3.247572 17 6 0 0.431805 8.102108 2.336263 18 6 0 0.407541 9.498573 2.324707 19 6 0 1.253640 10.183288 3.175566 20 6 0 2.055797 9.486275 4.036434 21 6 0 2.580370 7.838590 6.473788 22 6 0 2.215103 7.117792 7.595893 23 6 0 1.759049 5.500524 9.343114 24 6 0 1.640959 6.844530 9.726193 25 6 0 1.266279 7.318485 11.067236 26 6 0 1.061836 6.428997 12.130050 27 6 0 0.706022 6.898060 13.384245 28 6 0 0.550141 8.274556 13.592226 29 6 0 0.754375 9.173298 12.536495 30 6 0 1.109433 8.693821 11.286927 31 6 0 0.182528 8.762290 14.884886 32 1 0 5.322458 7.910996 0.474220 33 1 0 4.806019 5.067788 3.471817 34 1 0 1.177824 6.308647 3.207166 35 1 0 -0.319966 9.997487 1.684844 36 1 0 2.597843 8.916200 6.601261 37 1 0 1.598581 4.618097 9.947739 38 1 0 1.182611 5.360159 11.991008 39 1 0 0.549612 6.205179 14.203600 40 1 0 0.633352 10.238434 12.701033 41 1 0 1.268958 9.380620 10.463364 42 1 0 4.682334 8.594739 4.961889 43 1 0 5.016495 6.928679 5.501599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044390 0.000000 3 F 5.666299 5.438074 0.000000 4 O 2.788858 4.947871 4.241015 0.000000 5 H 2.788569 4.439057 4.573833 0.966385 0.000000 6 N 6.824280 5.660326 5.606901 4.195995 4.770219 7 N 6.501903 5.409056 3.606355 4.006506 4.650156 8 N 5.300685 5.475849 3.703567 2.859770 3.634117 9 N 2.600473 7.603112 4.749295 4.200913 4.252032 10 N 9.343101 14.552876 11.586779 11.712380 11.627404 11 C 7.252757 5.496498 4.847200 4.596940 5.172633 12 C 5.557335 5.621010 4.973239 3.037361 3.741662 13 C 4.267226 5.828626 2.986182 2.349704 3.198204 14 C 3.326743 4.911146 2.856013 1.406961 1.950851 15 C 4.521904 3.618341 2.364500 2.464255 2.521476 16 C 5.018740 2.345551 3.633193 2.790076 2.478207 17 C 6.300761 1.345092 4.093973 4.176560 3.809801 18 C 7.038490 2.371752 3.628515 5.064926 4.817310 19 C 6.701437 3.619377 2.369714 4.885719 4.835528 20 C 5.540703 4.073357 1.369631 3.766745 3.879929 21 C 2.808352 5.799723 2.875242 2.392916 2.691274 22 C 1.770005 6.631568 4.186732 2.862943 2.979893 23 C 1.685367 8.354946 6.605867 4.426696 4.359654 24 C 2.559457 8.493969 6.071130 4.893707 4.867230 25 C 3.989949 9.714281 7.075565 6.352793 6.302894 26 C 4.677050 10.779369 8.429770 7.296422 7.211524 27 C 6.055442 11.952952 9.444728 8.636696 8.544675 28 C 6.760630 12.166882 9.299355 9.129073 9.055937 29 C 6.313187 11.240990 8.095595 8.401966 8.358659 30 C 5.005406 9.988477 6.893198 7.019052 6.991834 31 C 8.184548 13.473705 10.543716 10.553632 10.473255 32 H 8.297369 5.788581 5.419903 5.614289 6.128093 33 H 4.994975 6.005367 5.569803 2.733300 3.434886 34 H 4.727480 2.553314 4.533253 2.447184 1.972923 35 H 8.023704 2.591440 4.539737 6.106743 5.795149 36 H 3.757358 6.091280 2.206563 3.374703 3.655388 37 H 2.418570 9.119758 7.673665 5.198290 5.085814 38 H 4.387431 10.810143 8.814790 7.138512 7.038026 39 H 6.741414 12.803261 10.471128 9.418924 9.309776 40 H 7.148829 11.603943 8.228470 9.035349 9.005866 41 H 4.959965 9.329160 5.952235 6.591660 6.598098 42 H 4.929823 6.230783 2.320976 3.301617 4.062568 43 H 3.918862 6.721620 3.881163 2.526234 3.471178 6 7 8 9 10 6 N 0.000000 7 N 2.261573 0.000000 8 N 2.187903 1.350403 0.000000 9 N 8.009260 6.934746 6.033961 0.000000 10 N 15.563175 14.362647 13.533829 7.600072 0.000000 11 C 1.358471 1.319825 2.079589 8.010482 15.522918 12 C 1.319521 2.205983 1.346245 6.796706 14.318412 13 C 3.592256 2.429171 1.440068 4.678934 12.116343 14 C 4.339289 3.387128 2.478112 3.777713 11.369220 15 C 4.484501 3.304268 2.948381 4.632418 12.043233 16 C 4.467204 3.853824 3.563528 5.552896 12.877706 17 C 5.176672 4.476296 4.552273 6.585660 13.651273 18 C 5.879348 4.697209 5.042686 6.826450 13.625192 19 C 5.858595 4.228222 4.604889 6.123949 12.874213 20 C 5.189825 3.492526 3.580247 5.032769 12.100234 21 C 5.766583 4.599950 3.768270 2.378646 9.926727 22 C 6.740517 5.839961 4.851887 1.340466 8.896638 23 C 8.460594 7.970949 6.815371 2.304413 7.769009 24 C 8.869784 8.021410 7.004411 1.338572 6.855546 25 C 10.292380 9.329911 8.368104 2.436273 5.384946 26 C 11.287187 10.495696 9.453699 3.715341 4.829035 27 C 12.606355 11.717916 10.721093 4.856424 3.506356 28 C 13.014390 11.901390 11.020958 5.057178 2.591653 29 C 12.169067 10.893073 10.111718 4.213493 3.508887 30 C 10.799740 9.571367 8.760739 2.828989 4.829954 31 C 14.418492 13.252920 12.403114 6.455129 1.161970 32 H 2.151092 2.098843 3.121881 8.958633 16.437488 33 H 2.150354 3.232362 2.133120 6.586302 14.011011 34 H 4.283756 4.215292 3.690468 5.761838 13.107557 35 H 6.718574 5.601871 6.056458 7.741865 14.276859 36 H 6.272031 4.752347 4.176872 2.555406 9.723960 37 H 9.177965 8.868699 7.661154 3.341385 7.707733 38 H 11.133346 10.555681 9.428427 4.074889 5.627895 39 H 13.403767 12.623330 11.578636 5.820030 3.487756 40 H 12.667992 11.238684 10.563169 4.851999 3.491573 41 H 10.205797 8.824456 8.119342 2.465790 5.649233 42 H 4.204123 2.494608 2.050854 4.783771 11.990320 43 H 3.978203 3.228804 2.077003 4.575743 11.840031 11 12 13 14 15 11 C 0.000000 12 C 2.087192 0.000000 13 C 3.464172 2.516974 0.000000 14 C 4.317899 3.259394 1.547315 0.000000 15 C 4.177012 3.770301 2.560840 1.564339 0.000000 16 C 4.341821 3.970264 3.594902 2.566051 1.398203 17 C 4.841132 4.972489 4.736976 3.836366 2.398399 18 C 5.238425 5.729401 5.117827 4.364902 2.800579 19 C 5.067187 5.565281 4.441390 3.859091 2.422357 20 C 4.526531 4.649129 3.162092 2.587298 1.395491 21 C 5.669333 4.641388 2.496430 1.476371 2.421370 22 C 6.831343 5.520941 3.575603 2.567075 3.604515 23 C 8.820402 7.178064 5.636294 4.727011 5.827320 24 C 9.022778 7.607234 5.685987 4.788732 5.745192 25 C 10.386456 9.032521 7.005419 6.157946 7.019736 26 C 11.494590 10.000402 8.125086 7.291079 8.226258 27 C 12.760676 11.323275 9.360570 8.550764 9.422058 28 C 13.025236 11.762843 9.618701 8.834762 9.576165 29 C 12.065101 10.959285 8.699716 7.932175 8.568177 30 C 10.721702 9.589083 7.358605 6.559032 7.238177 31 C 14.398910 13.170838 10.991078 10.229306 10.929943 32 H 1.081680 3.131389 4.451621 5.275455 4.929726 33 H 3.147686 1.080311 2.846995 3.368209 4.164856 34 H 4.488427 3.742733 3.832954 2.795852 2.180924 35 H 6.035451 6.692605 6.194261 5.448957 3.885031 36 H 5.947414 5.248796 2.897607 2.194005 2.665720 37 H 9.646085 7.895445 6.547931 5.672541 6.789110 38 H 11.467564 9.835577 8.169267 7.337224 8.363709 39 H 13.628566 12.108186 10.241779 9.438104 10.352927 40 H 12.455888 11.500056 9.151761 8.427053 8.942085 41 H 10.016563 9.046252 6.722287 5.948251 6.504842 42 H 3.742300 3.332303 1.087938 2.176204 2.831337 43 H 4.104071 2.767449 1.092844 2.151926 3.493172 16 17 18 19 20 16 C 0.000000 17 C 1.386634 0.000000 18 C 2.432481 1.396724 0.000000 19 C 2.793433 2.389802 1.381550 0.000000 20 C 2.397260 2.728342 2.376322 1.367617 0.000000 21 C 3.538278 4.669570 4.969064 4.258648 2.988434 22 C 4.474058 5.640278 6.059769 5.464519 4.278415 23 C 6.406682 7.591164 8.189566 7.760307 6.643427 24 C 6.516727 7.593064 7.959099 7.362610 6.286833 25 C 7.820302 8.805697 9.051079 8.395577 7.399651 26 C 8.935495 9.955627 10.295395 9.711553 8.708704 27 C 10.160586 11.116781 11.365083 10.738236 9.792972 28 C 10.402484 11.257906 11.334704 10.613433 9.749278 29 C 9.468700 10.261395 10.222852 9.428485 8.604806 30 C 8.144663 8.995759 9.025611 8.248240 7.354810 31 C 11.761709 12.568449 12.583753 11.843761 11.032778 32 H 4.997256 5.236622 5.486448 5.386637 5.083497 33 H 4.297310 5.443375 6.347781 6.235022 5.235030 34 H 1.083633 2.128736 3.398190 3.875512 3.399389 35 H 3.396821 2.140553 1.089773 2.175548 3.381650 36 H 3.941060 4.852285 4.839989 3.892015 2.682748 37 H 7.262476 8.451879 9.129525 8.772266 7.671488 38 H 8.976279 10.064596 10.543461 10.048862 9.003473 39 H 11.039110 12.018565 12.327803 11.744723 10.789135 40 H 9.889021 10.584563 10.405120 9.545801 8.812740 41 H 7.485314 8.269534 8.184967 7.331882 6.475778 42 H 4.065409 5.020318 5.103479 4.179758 2.924039 43 H 4.458194 5.693477 6.159501 5.491993 4.177767 21 22 23 24 25 21 C 0.000000 22 C 1.382783 0.000000 23 C 3.791326 2.424112 0.000000 24 C 3.528284 2.223172 1.402515 0.000000 25 C 4.805945 3.604271 2.553508 1.470855 0.000000 26 C 6.023803 4.728958 3.019136 2.507305 1.400914 27 C 7.221647 5.985869 4.403715 3.776018 2.420573 28 C 7.415123 6.329788 5.216480 4.263926 2.793295 29 C 6.470867 5.546925 4.969539 3.755927 2.420970 30 C 5.105035 4.162944 3.794411 2.477556 1.401575 31 C 8.794853 7.743717 6.620859 5.693587 4.222977 32 H 6.596901 7.810445 9.857258 10.014479 11.358505 33 H 4.652170 5.284256 6.628983 7.231296 8.676738 34 H 3.870230 4.581658 6.216168 6.557392 7.925169 35 H 6.000563 7.046965 9.121078 8.857181 9.885469 36 H 1.085264 2.090467 4.459615 3.869450 4.926529 37 H 4.837750 3.487084 1.081665 2.237831 2.942074 38 H 6.207742 4.844827 2.713545 2.746420 2.166886 39 H 8.157328 6.875210 5.058023 4.652631 3.404385 40 H 6.951886 6.188926 5.915286 4.624233 3.405289 41 H 4.473743 3.773324 4.068205 2.667125 2.148737 42 H 2.697379 3.899561 6.108591 5.917076 7.111506 43 H 2.776291 3.502803 5.235247 5.408190 6.722528 26 27 28 29 30 26 C 0.000000 27 C 1.385506 0.000000 28 C 2.409538 1.400819 0.000000 29 C 2.791221 2.428523 1.401433 0.000000 30 C 2.417137 2.790383 2.408941 1.384697 0.000000 31 C 3.715717 2.449760 1.429683 2.451709 3.716067 32 H 12.498303 13.747954 13.963855 12.959909 11.630864 33 H 9.530834 10.881916 11.437593 10.744274 9.374903 34 H 8.924450 10.205045 10.588119 9.768414 8.424741 35 H 11.124110 12.146401 12.062807 10.935804 9.795035 36 H 6.254039 7.325349 7.312891 6.220247 4.921410 37 H 2.886164 4.219534 5.267942 5.306996 4.317896 38 H 1.084589 2.129175 3.384911 3.875689 3.407989 39 H 2.147574 1.084386 2.157800 3.410410 3.874755 40 H 3.875749 3.410302 2.158232 1.084544 2.147599 41 H 3.396001 3.874473 3.395564 2.146078 1.084157 42 H 8.317510 9.467093 9.573936 8.552090 7.265091 43 H 7.734686 8.984275 9.339054 8.526062 7.200755 31 32 33 34 35 31 C 0.000000 32 H 15.323539 0.000000 33 H 12.856288 4.163667 0.000000 34 H 11.974144 5.216752 3.843640 0.000000 35 H 13.267227 6.136448 7.332866 4.262438 0.000000 36 H 8.629941 6.780456 5.429524 4.509509 5.818414 37 H 6.599619 10.698504 7.240680 6.962063 10.044605 38 H 4.577028 12.501260 9.262353 8.834904 11.400857 39 H 2.671651 14.635085 11.600940 11.014850 13.109424 40 H 2.674221 13.300362 11.372122 10.289471 11.059986 41 H 4.594836 10.879965 8.943883 7.880212 8.942461 42 H 10.896889 4.584368 3.830795 4.537275 6.142453 43 H 10.713329 5.131579 2.761744 4.514893 7.243136 36 37 38 39 40 36 H 0.000000 37 H 5.538152 0.000000 38 H 6.610422 2.213287 0.000000 39 H 8.327091 4.661708 2.451593 0.000000 40 H 6.543298 6.332495 4.960180 4.304866 0.000000 41 H 4.110652 4.801683 4.301774 4.958856 2.479316 42 H 2.671326 7.083919 8.492295 10.401856 8.887652 43 H 3.318037 6.065400 7.698788 9.808226 9.055290 41 42 43 41 H 0.000000 42 H 6.521884 0.000000 43 H 6.683948 1.782892 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167109 0.0585127 0.0554159 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5835588581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000180 -0.000080 -0.000008 Rot= 1.000000 0.000001 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2013 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2452 2227. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856087 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 0.000000857 0.000007563 0.000009533 2 9 -0.000004157 -0.000005943 -0.000005602 3 9 -0.000009257 -0.000008901 -0.000008596 4 8 0.000007368 0.000004362 -0.000002482 5 1 -0.000006926 0.000000970 -0.000002740 6 7 -0.000002510 0.000004686 -0.000010915 7 7 0.000004933 -0.000004493 -0.000001476 8 7 0.000000782 -0.000003762 -0.000006120 9 7 0.000002057 0.000002180 0.000006473 10 7 0.000003621 -0.000000328 -0.000002373 11 6 -0.000003422 0.000002867 -0.000005256 12 6 0.000000901 0.000005336 0.000016748 13 6 -0.000004789 0.000000154 0.000003946 14 6 -0.000027625 0.000003442 0.000004789 15 6 0.000010951 -0.000008404 -0.000003516 16 6 0.000004202 0.000001223 0.000000677 17 6 -0.000001341 0.000015469 0.000007250 18 6 -0.000001548 -0.000012456 -0.000004494 19 6 -0.000009164 -0.000003542 -0.000002193 20 6 0.000014574 0.000006587 0.000016468 21 6 0.000007314 -0.000004152 -0.000005084 22 6 0.000004011 -0.000008769 -0.000005518 23 6 0.000002111 -0.000005030 -0.000009547 24 6 -0.000002055 0.000006674 0.000010286 25 6 0.000002452 0.000005156 -0.000003085 26 6 0.000002254 0.000001411 -0.000003921 27 6 0.000001045 0.000007509 0.000002651 28 6 0.000004362 -0.000004553 -0.000006305 29 6 -0.000000687 -0.000000143 0.000006735 30 6 0.000003534 -0.000008603 -0.000005039 31 6 -0.000002287 0.000003876 0.000008463 32 1 -0.000001168 -0.000000309 -0.000003327 33 1 -0.000000238 -0.000001184 0.000001217 34 1 -0.000002861 -0.000002292 0.000000627 35 1 -0.000002840 -0.000000421 0.000000416 36 1 -0.000004025 0.000001946 0.000001913 37 1 0.000001186 -0.000001670 0.000000908 38 1 0.000001655 -0.000001257 -0.000000200 39 1 0.000002307 0.000000225 0.000001462 40 1 0.000000682 0.000000437 0.000000415 41 1 0.000000424 0.000001406 -0.000000773 42 1 0.000000246 0.000003033 -0.000001903 43 1 0.000003069 -0.000000303 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027625 RMS 0.000005905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014124 RMS 0.000003285 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.44D-08 DEPred=-1.13D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.78D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00264 0.00301 0.00777 0.01081 Eigenvalues --- 0.01205 0.01507 0.01539 0.01734 0.01795 Eigenvalues --- 0.01808 0.01868 0.02032 0.02057 0.02074 Eigenvalues --- 0.02075 0.02133 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02192 0.02206 0.02209 0.02215 Eigenvalues --- 0.02273 0.02301 0.02327 0.02437 0.02484 Eigenvalues --- 0.02529 0.02550 0.03019 0.04177 0.04618 Eigenvalues --- 0.05517 0.06052 0.06436 0.06851 0.07425 Eigenvalues --- 0.08258 0.08420 0.09471 0.12337 0.13079 Eigenvalues --- 0.15659 0.15870 0.15899 0.15985 0.15998 Eigenvalues --- 0.16004 0.16005 0.16013 0.16082 0.16091 Eigenvalues --- 0.16459 0.17719 0.19421 0.22039 0.22439 Eigenvalues --- 0.22498 0.23005 0.23613 0.23668 0.23851 Eigenvalues --- 0.23962 0.24086 0.24637 0.24887 0.24977 Eigenvalues --- 0.25025 0.25104 0.25392 0.25868 0.26532 Eigenvalues --- 0.27772 0.28714 0.31785 0.32664 0.34353 Eigenvalues --- 0.34580 0.34733 0.34959 0.35180 0.35324 Eigenvalues --- 0.35370 0.35410 0.35449 0.35533 0.35759 Eigenvalues --- 0.35836 0.35874 0.36600 0.36783 0.39144 Eigenvalues --- 0.40201 0.41160 0.41742 0.42336 0.42478 Eigenvalues --- 0.43284 0.44673 0.44920 0.45569 0.46359 Eigenvalues --- 0.46682 0.46847 0.46987 0.47939 0.49233 Eigenvalues --- 0.49450 0.50832 0.51738 0.52358 0.54029 Eigenvalues --- 0.54110 0.54801 0.55675 0.57227 0.60050 Eigenvalues --- 0.62714 0.67681 1.27367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.76812642D-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: 1.45921 -0.29273 -0.16649 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049164 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34482 -0.00001 0.00003 -0.00001 0.00002 3.34484 R2 3.18488 -0.00001 -0.00001 -0.00002 -0.00003 3.18485 R3 2.54186 0.00001 -0.00000 0.00001 0.00001 2.54186 R4 2.58823 -0.00001 0.00003 -0.00002 0.00001 2.58824 R5 1.82620 0.00001 -0.00001 0.00001 -0.00000 1.82620 R6 2.65877 -0.00001 0.00005 0.00001 0.00005 2.65882 R7 2.56714 -0.00000 0.00001 -0.00000 0.00001 2.56715 R8 2.49353 0.00001 -0.00001 0.00001 0.00001 2.49354 R9 2.55189 0.00000 0.00000 0.00000 0.00001 2.55190 R10 2.49411 0.00000 -0.00001 0.00000 -0.00001 2.49410 R11 2.54403 -0.00001 0.00000 -0.00001 -0.00001 2.54403 R12 2.72133 0.00001 -0.00000 0.00001 0.00001 2.72134 R13 2.53311 0.00001 -0.00001 0.00001 0.00000 2.53311 R14 2.52953 -0.00000 0.00000 -0.00000 0.00000 2.52953 R15 2.19580 -0.00000 0.00000 -0.00000 0.00000 2.19581 R16 2.04408 0.00000 -0.00000 0.00000 0.00000 2.04408 R17 2.04149 0.00000 -0.00000 0.00000 -0.00000 2.04149 R18 2.92400 0.00001 0.00000 0.00003 0.00003 2.92403 R19 2.05590 0.00000 -0.00000 0.00000 0.00000 2.05591 R20 2.06518 0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.95617 -0.00001 -0.00005 -0.00004 -0.00009 2.95608 R22 2.78994 -0.00000 0.00001 0.00000 0.00001 2.78995 R23 2.64222 -0.00000 -0.00001 -0.00001 -0.00002 2.64220 R24 2.63710 -0.00000 0.00001 0.00000 0.00001 2.63710 R25 2.62036 0.00000 0.00000 0.00000 0.00001 2.62036 R26 2.04777 0.00000 -0.00000 0.00000 -0.00000 2.04777 R27 2.63942 -0.00001 0.00001 -0.00001 -0.00001 2.63942 R28 2.61075 0.00000 0.00001 0.00000 0.00001 2.61077 R29 2.05937 0.00000 -0.00000 0.00000 0.00000 2.05937 R30 2.58442 0.00001 -0.00001 0.00000 -0.00001 2.58441 R31 2.61308 0.00000 -0.00001 -0.00000 -0.00001 2.61307 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65037 0.00001 0.00000 0.00001 0.00001 2.65038 R34 2.04405 0.00000 -0.00000 0.00000 0.00000 2.04405 R35 2.77951 -0.00001 0.00000 -0.00001 -0.00001 2.77951 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64859 -0.00001 0.00000 -0.00001 -0.00000 2.64859 R38 2.61823 0.00000 0.00000 0.00000 0.00001 2.61823 R39 2.04958 0.00000 -0.00001 0.00000 -0.00000 2.04957 R40 2.64716 -0.00000 0.00000 -0.00001 -0.00000 2.64716 R41 2.04919 0.00000 -0.00000 0.00000 -0.00000 2.04919 R42 2.64833 -0.00000 0.00000 -0.00000 0.00000 2.64833 R43 2.70171 0.00001 -0.00001 0.00001 0.00000 2.70171 R44 2.61670 0.00001 -0.00000 0.00001 0.00000 2.61670 R45 2.04949 0.00000 -0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 A1 1.55453 0.00000 -0.00001 0.00001 0.00000 1.55453 A2 1.90515 -0.00000 -0.00001 -0.00001 -0.00003 1.90513 A3 1.78720 0.00000 -0.00000 0.00000 -0.00000 1.78720 A4 1.78541 0.00001 0.00000 0.00001 0.00001 1.78543 A5 1.91601 -0.00000 -0.00000 -0.00000 -0.00001 1.91600 A6 2.11195 0.00001 -0.00001 0.00001 0.00001 2.11195 A7 2.25442 -0.00001 0.00001 -0.00001 0.00000 2.25443 A8 1.95764 0.00000 0.00001 0.00001 0.00001 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00001 -0.00001 2.01078 A10 2.15127 0.00000 -0.00000 -0.00000 -0.00001 2.15126 A11 2.12111 0.00000 0.00000 0.00001 0.00001 2.12112 A12 1.92534 -0.00000 0.00000 0.00000 0.00001 1.92535 A13 2.21659 0.00000 0.00001 0.00000 0.00002 2.21661 A14 2.14125 0.00000 -0.00002 -0.00001 -0.00002 2.14123 A15 1.95565 0.00000 -0.00000 0.00001 0.00001 1.95566 A16 1.87836 -0.00000 -0.00001 -0.00000 -0.00001 1.87835 A17 1.90951 -0.00000 0.00002 -0.00002 0.00000 1.90951 A18 1.92194 -0.00000 0.00000 0.00001 0.00001 1.92194 A19 1.88409 0.00000 -0.00000 0.00001 0.00000 1.88409 A20 1.91427 0.00000 -0.00000 -0.00001 -0.00001 1.91426 A21 1.83747 0.00000 -0.00003 0.00000 -0.00003 1.83744 A22 1.95400 -0.00001 0.00000 -0.00002 -0.00002 1.95398 A23 1.95752 0.00000 -0.00003 0.00001 -0.00002 1.95749 A24 1.93327 -0.00000 0.00001 -0.00003 -0.00002 1.93325 A25 1.94224 -0.00001 -0.00002 -0.00005 -0.00007 1.94217 A26 1.84173 0.00001 0.00007 0.00009 0.00016 1.84189 A27 2.09314 0.00000 0.00002 0.00000 0.00002 2.09316 A28 2.12550 -0.00000 -0.00001 0.00000 -0.00000 2.12550 A29 2.06310 0.00000 -0.00001 -0.00000 -0.00002 2.06309 A30 2.07538 0.00000 0.00001 0.00001 0.00002 2.07540 A31 2.13765 0.00000 -0.00004 -0.00000 -0.00005 2.13760 A32 2.06842 -0.00000 0.00004 -0.00000 0.00004 2.06846 A33 2.06506 -0.00000 0.00000 -0.00001 -0.00000 2.06505 A34 2.09021 0.00000 0.00000 0.00001 0.00001 2.09022 A35 2.12649 0.00000 -0.00000 0.00000 -0.00000 2.12648 A36 2.07121 -0.00000 0.00001 -0.00001 -0.00000 2.07121 A37 2.06483 0.00000 -0.00001 0.00001 -0.00001 2.06483 A38 2.14546 0.00000 0.00001 0.00000 0.00001 2.14547 A39 2.08781 0.00000 -0.00002 0.00001 -0.00000 2.08781 A40 2.05150 -0.00000 -0.00002 0.00000 -0.00002 2.05148 A41 2.09321 0.00001 -0.00000 0.00001 0.00001 2.09322 A42 2.13777 -0.00001 0.00002 -0.00001 0.00001 2.13778 A43 2.22917 0.00001 -0.00001 0.00002 0.00001 2.22918 A44 2.04252 -0.00000 -0.00000 0.00000 0.00000 2.04252 A45 2.01145 -0.00001 0.00001 -0.00002 -0.00001 2.01143 A46 1.96732 -0.00000 -0.00000 -0.00001 -0.00001 1.96731 A47 2.19020 0.00001 -0.00001 0.00002 0.00001 2.19021 A48 2.12439 -0.00000 0.00001 -0.00001 0.00000 2.12439 A49 1.94847 -0.00000 0.00001 0.00000 0.00001 1.94848 A50 2.09948 -0.00000 -0.00001 0.00000 -0.00001 2.09946 A51 2.23522 0.00000 0.00000 -0.00000 -0.00000 2.23522 A52 1.99677 -0.00000 -0.00001 -0.00001 -0.00002 1.99676 A53 2.09774 -0.00000 -0.00000 0.00000 0.00000 2.09774 A54 2.18863 0.00000 0.00001 0.00001 0.00001 2.18864 A55 2.12267 -0.00000 0.00000 -0.00000 0.00000 2.12267 A56 2.08015 0.00000 -0.00000 0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 -0.00000 0.00000 0.00000 2.08037 A58 2.10514 -0.00000 -0.00000 -0.00000 -0.00000 2.10514 A59 2.10854 -0.00000 0.00001 -0.00000 0.00001 2.10855 A60 2.06949 0.00000 -0.00001 0.00000 -0.00001 2.06948 A61 2.08938 0.00000 -0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 -0.00000 0.00000 0.00000 0.00001 2.09398 A64 2.09682 -0.00000 0.00000 0.00000 0.00001 2.09683 A65 2.09218 0.00000 -0.00000 0.00000 -0.00000 2.09218 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 -0.00000 -0.00000 -0.00001 2.08876 A68 2.09356 -0.00000 0.00000 0.00000 0.00001 2.09356 A69 2.10086 0.00000 0.00000 -0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 0.00000 2.10590 A71 2.07841 0.00000 -0.00000 0.00000 0.00000 2.07841 A72 2.09888 -0.00000 -0.00000 -0.00000 -0.00001 2.09887 A73 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 A74 3.14135 0.00000 0.00000 0.00000 0.00001 3.14136 D1 -0.00554 0.00000 -0.00005 0.00012 0.00007 -0.00547 D2 3.08232 0.00000 -0.00005 0.00010 0.00005 3.08236 D3 0.00043 -0.00000 0.00004 -0.00012 -0.00008 0.00036 D4 3.13541 -0.00000 0.00006 -0.00005 0.00001 3.13542 D5 -2.86627 0.00000 -0.00031 0.00013 -0.00019 -2.86646 D6 -0.76441 -0.00000 -0.00032 0.00008 -0.00024 -0.76465 D7 1.30218 0.00001 -0.00025 0.00019 -0.00006 1.30212 D8 0.00244 -0.00000 -0.00000 0.00001 0.00001 0.00244 D9 3.13671 -0.00000 0.00001 -0.00003 -0.00002 3.13669 D10 -0.00530 0.00000 -0.00002 0.00005 0.00004 -0.00526 D11 3.13724 -0.00000 0.00001 -0.00002 -0.00001 3.13723 D12 -0.00465 0.00000 -0.00003 0.00010 0.00007 -0.00458 D13 -3.10699 0.00000 -0.00004 0.00009 0.00005 -3.10694 D14 0.00135 -0.00000 0.00002 -0.00007 -0.00005 0.00130 D15 -3.13306 -0.00000 0.00000 -0.00003 -0.00002 -3.13309 D16 0.00661 -0.00000 0.00003 -0.00010 -0.00007 0.00654 D17 -3.13589 -0.00000 0.00001 -0.00003 -0.00002 -3.13591 D18 3.10480 -0.00000 0.00004 -0.00009 -0.00005 3.10475 D19 -0.03769 -0.00000 0.00002 -0.00003 -0.00000 -0.03770 D20 1.78211 0.00000 -0.00000 0.00004 0.00003 1.78215 D21 -0.33325 -0.00000 0.00000 0.00002 0.00003 -0.33323 D22 -2.41216 0.00000 0.00000 0.00004 0.00004 -2.41212 D23 -1.31183 0.00000 -0.00002 0.00003 0.00001 -1.31182 D24 2.85599 -0.00000 -0.00001 0.00002 0.00000 2.85599 D25 0.77708 0.00000 -0.00001 0.00003 0.00002 0.77710 D26 0.00929 -0.00000 0.00004 -0.00008 -0.00005 0.00924 D27 -3.08087 -0.00000 0.00004 -0.00007 -0.00002 -3.08089 D28 -0.00912 0.00000 -0.00000 -0.00001 -0.00001 -0.00913 D29 -3.14101 0.00000 -0.00004 0.00002 -0.00002 -3.14103 D30 1.14679 -0.00000 0.00007 -0.00016 -0.00009 1.14670 D31 -0.96866 0.00000 0.00009 -0.00012 -0.00004 -0.96870 D32 -3.01171 -0.00000 0.00001 -0.00019 -0.00018 -3.01189 D33 -3.04634 -0.00000 0.00006 -0.00016 -0.00009 -3.04643 D34 1.12139 0.00000 0.00008 -0.00012 -0.00004 1.12135 D35 -0.92166 -0.00000 -0.00000 -0.00018 -0.00018 -0.92184 D36 -0.95693 -0.00000 0.00006 -0.00016 -0.00010 -0.95703 D37 -3.07239 0.00000 0.00007 -0.00012 -0.00005 -3.07244 D38 1.16775 -0.00000 -0.00001 -0.00018 -0.00019 1.16756 D39 -0.04408 0.00000 -0.00001 -0.00008 -0.00009 -0.04417 D40 -3.12688 0.00000 0.00001 -0.00011 -0.00011 -3.12698 D41 2.00106 0.00000 -0.00004 -0.00011 -0.00015 2.00091 D42 -1.08174 0.00000 -0.00002 -0.00014 -0.00017 -1.08191 D43 -2.17822 -0.00000 -0.00002 -0.00013 -0.00015 -2.17837 D44 1.02217 -0.00001 -0.00000 -0.00017 -0.00017 1.02200 D45 0.09482 0.00000 0.00028 0.00017 0.00045 0.09528 D46 -3.03523 0.00000 0.00020 0.00010 0.00030 -3.03492 D47 -1.95846 0.00000 0.00035 0.00020 0.00055 -1.95791 D48 1.19467 0.00000 0.00027 0.00013 0.00041 1.19508 D49 2.22670 0.00000 0.00031 0.00021 0.00052 2.22722 D50 -0.90335 0.00000 0.00023 0.00014 0.00037 -0.90298 D51 -3.10749 -0.00000 0.00000 -0.00005 -0.00004 -3.10754 D52 -0.03013 -0.00000 0.00006 -0.00001 0.00006 -0.03007 D53 -0.02261 -0.00000 -0.00002 -0.00001 -0.00003 -0.02264 D54 3.05475 0.00000 0.00004 0.00003 0.00007 3.05482 D55 0.05791 0.00000 -0.00005 0.00006 0.00001 0.05792 D56 -3.12423 0.00000 -0.00002 0.00007 0.00006 -3.12417 D57 -3.02586 0.00000 -0.00003 0.00003 -0.00000 -3.02586 D58 0.07519 0.00000 0.00000 0.00004 0.00004 0.07523 D59 3.13924 -0.00000 0.00001 -0.00001 -0.00000 3.13924 D60 -0.05996 -0.00000 0.00002 -0.00000 0.00001 -0.05995 D61 0.05931 -0.00000 -0.00004 -0.00005 -0.00009 0.05922 D62 -3.13990 -0.00000 -0.00004 -0.00004 -0.00008 -3.13997 D63 -3.10806 0.00000 0.00000 0.00000 0.00000 -3.10805 D64 0.09396 0.00000 -0.00004 0.00001 -0.00002 0.09394 D65 0.09196 -0.00000 -0.00000 -0.00001 -0.00001 0.09195 D66 -2.98921 0.00000 -0.00004 0.00000 -0.00004 -2.98924 D67 -0.03954 0.00000 -0.00001 0.00004 0.00002 -0.03952 D68 3.03867 0.00000 0.00003 0.00002 0.00005 3.03872 D69 3.05646 -0.00000 0.00004 -0.00004 0.00000 3.05646 D70 -0.04365 -0.00000 0.00001 -0.00005 -0.00004 -0.04369 D71 0.08514 -0.00000 -0.00009 -0.00010 -0.00018 0.08495 D72 -3.11473 -0.00000 -0.00009 -0.00012 -0.00021 -3.11494 D73 -3.06782 -0.00000 -0.00001 -0.00003 -0.00004 -3.06786 D74 0.01550 -0.00000 -0.00002 -0.00005 -0.00006 0.01543 D75 0.00481 0.00000 -0.00003 0.00011 0.00007 0.00488 D76 3.13612 0.00000 0.00000 0.00008 0.00008 3.13619 D77 -3.12953 0.00000 -0.00005 0.00003 -0.00002 -3.12955 D78 0.00178 -0.00000 -0.00001 -0.00000 -0.00002 0.00176 D79 -3.08700 -0.00000 -0.00047 0.00005 -0.00042 -3.08742 D80 0.05505 -0.00000 -0.00047 0.00005 -0.00042 0.05463 D81 0.06543 -0.00000 -0.00051 0.00008 -0.00043 0.06500 D82 -3.07570 -0.00000 -0.00051 0.00008 -0.00043 -3.07612 D83 -3.13874 -0.00000 -0.00001 -0.00000 -0.00001 -3.13876 D84 0.00765 -0.00000 -0.00005 0.00000 -0.00005 0.00760 D85 0.00239 -0.00000 -0.00001 -0.00000 -0.00002 0.00237 D86 -3.13440 -0.00000 -0.00005 0.00000 -0.00005 -3.13445 D87 3.13903 0.00000 0.00001 0.00000 0.00001 3.13904 D88 -0.00139 0.00000 0.00001 0.00000 0.00001 -0.00138 D89 -0.00211 0.00000 0.00001 -0.00000 0.00001 -0.00210 D90 3.14065 0.00000 0.00001 0.00000 0.00001 3.14066 D91 -0.00086 0.00000 0.00000 0.00000 0.00001 -0.00086 D92 -3.14091 0.00000 -0.00001 0.00000 -0.00001 -3.14091 D93 3.13604 0.00000 0.00004 -0.00000 0.00004 3.13608 D94 -0.00401 0.00000 0.00003 0.00000 0.00003 -0.00398 D95 -0.00097 -0.00000 0.00001 -0.00000 0.00000 -0.00097 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13908 0.00000 0.00002 -0.00000 0.00002 3.13910 D98 -0.00198 -0.00000 0.00001 -0.00000 0.00001 -0.00197 D99 0.00125 -0.00000 -0.00001 -0.00000 -0.00001 0.00124 D100 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D101 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 D103 0.00031 0.00000 -0.00000 0.00000 -0.00000 0.00031 D104 3.14072 0.00000 -0.00000 0.00000 -0.00000 3.14072 D105 -3.14057 -0.00000 -0.00001 0.00000 -0.00001 -3.14058 D106 -0.00016 -0.00000 -0.00001 -0.00000 -0.00001 -0.00017 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002087 0.000006 NO RMS Displacement 0.000492 0.000004 NO Predicted change in Energy=-8.679220D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199100 5.352485 7.722985 2 9 0 -0.354008 7.413613 1.488509 3 9 0 2.967405 10.152280 4.811250 4 8 0 2.743050 5.923841 5.047968 5 1 0 1.797223 5.734322 4.989736 6 7 0 5.148845 6.094803 1.614541 7 7 0 4.904317 8.154115 2.516835 8 7 0 4.749961 7.200151 3.460086 9 7 0 1.889938 7.722696 8.747180 10 7 0 -0.115900 9.158152 15.935858 11 6 0 5.141852 7.440940 1.431990 12 6 0 4.893983 5.982462 2.904336 13 6 0 4.426747 7.546893 4.819906 14 6 0 2.930373 7.315364 5.138472 15 6 0 2.021852 8.094524 4.131247 16 6 0 1.198096 7.391398 3.246946 17 6 0 0.432087 8.102129 2.335435 18 6 0 0.407690 9.498588 2.323933 19 6 0 1.253464 10.183348 3.175092 20 6 0 2.055435 9.486369 4.036153 21 6 0 2.579643 7.838712 6.473683 22 6 0 2.214744 7.117860 7.595866 23 6 0 1.759325 5.500535 9.343198 24 6 0 1.640975 6.844529 9.726269 25 6 0 1.266400 7.318443 11.067352 26 6 0 1.061843 6.428910 12.130106 27 6 0 0.706144 6.897941 13.384348 28 6 0 0.550490 8.274445 13.592430 29 6 0 0.754826 9.173233 12.536757 30 6 0 1.109770 8.693786 11.287143 31 6 0 0.182997 8.762145 14.885137 32 1 0 5.323036 7.910699 0.474634 33 1 0 4.805899 5.067815 3.472431 34 1 0 1.177996 6.308705 3.206567 35 1 0 -0.319652 9.997455 1.683845 36 1 0 2.596784 8.916333 6.601109 37 1 0 1.599178 4.618081 9.947872 38 1 0 1.182404 5.360060 11.990981 39 1 0 0.549641 6.205023 14.203653 40 1 0 0.633979 10.238376 12.701373 41 1 0 1.269372 9.380622 10.463626 42 1 0 4.681831 8.594905 4.962090 43 1 0 5.015869 6.928913 5.502066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045232 0.000000 3 F 5.666263 5.438078 0.000000 4 O 2.788914 4.947822 4.240999 0.000000 5 H 2.788898 4.439189 4.573788 0.966384 0.000000 6 N 6.823864 5.660083 5.607205 4.195891 4.770247 7 N 6.501640 5.408861 3.606748 4.006473 4.650233 8 N 5.300289 5.475690 3.703811 2.859725 3.634163 9 N 2.600473 7.603890 4.749249 4.200935 4.252131 10 N 9.343105 14.554244 11.586715 11.712409 11.627564 11 C 7.252451 5.496218 4.847574 4.596861 5.172682 12 C 5.556856 5.620869 4.973470 3.037286 3.741710 13 C 4.266814 5.828515 2.986268 2.349712 3.198226 14 C 3.326765 4.911114 2.855965 1.406989 1.950858 15 C 4.522253 3.618344 2.364495 2.464218 2.521510 16 C 5.019372 2.345554 3.633177 2.790033 2.478340 17 C 6.301474 1.345096 4.093973 4.176521 3.809911 18 C 7.039111 2.371759 3.628526 5.064888 4.817365 19 C 6.701851 3.619387 2.369720 4.885687 4.835539 20 C 5.540972 4.073355 1.369636 3.766722 3.879929 21 C 2.808361 5.799912 2.875177 2.392926 2.691233 22 C 1.770015 6.632177 4.186681 2.862966 2.980003 23 C 1.685352 8.355967 6.605811 4.426726 4.359900 24 C 2.559462 8.494970 6.071083 4.893745 4.867414 25 C 3.989952 9.715401 7.075512 6.352826 6.303065 26 C 4.677046 10.780439 8.429728 7.296453 7.211665 27 C 6.055443 11.954114 9.444683 8.636729 8.544822 28 C 6.760633 12.168157 9.299294 9.129101 9.056098 29 C 6.313197 11.242311 8.095524 8.401997 8.358841 30 C 5.005413 9.989731 6.893128 7.019082 6.992021 31 C 8.184551 13.475035 10.543653 10.553660 10.473414 32 H 8.297109 5.788252 5.420324 5.614206 6.128141 33 H 4.994361 6.005277 5.569944 2.733210 3.434905 34 H 4.728111 2.553347 4.533218 2.447095 1.973081 35 H 8.024404 2.591443 4.539755 6.106701 5.795202 36 H 3.757362 6.091308 2.206473 3.374707 3.655272 37 H 2.418549 9.120897 7.673610 5.198318 5.086092 38 H 4.387428 10.811086 8.814769 7.138550 7.038147 39 H 6.741410 12.804381 10.471087 9.418953 9.309903 40 H 7.148838 11.605332 8.228386 9.035375 9.006053 41 H 4.959980 9.330446 5.952154 6.591693 6.598303 42 H 4.929481 6.230641 2.321083 3.301640 4.062592 43 H 3.918137 6.721544 3.881176 2.526278 3.471198 6 7 8 9 10 6 N 0.000000 7 N 2.261570 0.000000 8 N 2.187908 1.350406 0.000000 9 N 8.009061 6.934681 6.033751 0.000000 10 N 15.562833 14.362480 13.533486 7.600066 0.000000 11 C 1.358476 1.319822 2.079599 8.010389 15.522723 12 C 1.319525 2.205978 1.346241 6.796436 14.317979 13 C 3.592264 2.429182 1.440072 4.678653 12.115948 14 C 4.339295 3.387172 2.478135 3.777725 11.369222 15 C 4.484504 3.304312 2.948379 4.632764 12.043676 16 C 4.467026 3.853683 3.563390 5.553466 12.878528 17 C 5.176568 4.476210 4.552191 6.586333 13.652362 18 C 5.879417 4.697284 5.042715 6.827075 13.626245 19 C 5.858798 4.228453 4.605017 6.124384 12.874911 20 C 5.190002 3.492758 3.580380 5.033062 12.100637 21 C 5.766566 4.600026 3.768263 2.378643 9.926713 22 C 6.740315 5.839878 4.851677 1.340467 8.896637 23 C 8.460150 7.970677 6.814954 2.304408 7.769028 24 C 8.869463 8.021244 7.004092 1.338572 6.855542 25 C 10.292051 9.329744 8.367777 2.436271 5.384945 26 C 11.286821 10.495518 9.453373 3.715348 4.829036 27 C 12.605991 11.717741 10.720763 4.856430 3.506353 28 C 13.014051 11.901222 11.020619 5.057172 2.591654 29 C 12.168769 10.892920 10.111385 4.213482 3.508886 30 C 10.799449 9.571214 8.760409 2.828973 4.829953 31 C 14.418151 13.252752 12.402773 6.455123 1.161970 32 H 2.151095 2.098848 3.121893 8.958600 16.437384 33 H 2.150366 3.232352 2.133105 6.585909 14.010423 34 H 4.283450 4.215061 3.690242 5.762345 13.108332 35 H 6.718627 5.601931 6.056478 7.742578 14.278158 36 H 6.272154 4.752576 4.177018 2.555390 9.723922 37 H 9.177432 8.868359 7.660671 3.341382 7.707769 38 H 11.132970 10.555511 9.428126 4.074911 5.627890 39 H 13.403380 12.623148 11.578307 5.820037 3.487757 40 H 12.667718 11.238538 10.562836 4.851981 3.491575 41 H 10.205549 8.824320 8.119023 2.465767 5.649229 42 H 4.204128 2.494607 2.050852 4.783547 11.989957 43 H 3.978225 3.228802 2.077007 4.575184 11.839282 11 12 13 14 15 11 C 0.000000 12 C 2.087198 0.000000 13 C 3.464184 2.516975 0.000000 14 C 4.317917 3.259410 1.547328 0.000000 15 C 4.177027 3.770312 2.560795 1.564290 0.000000 16 C 4.341627 3.970146 3.594798 2.566015 1.398195 17 C 4.840999 4.972440 4.736897 3.836333 2.398406 18 C 5.238489 5.729471 5.117794 4.364863 2.800589 19 C 5.067422 5.565441 4.441400 3.859044 2.422363 20 C 4.526744 4.649272 3.162114 2.587255 1.395495 21 C 5.669374 4.641344 2.496384 1.476379 2.421483 22 C 6.831230 5.520680 3.575329 2.567084 3.604812 23 C 8.820083 7.177554 5.635858 4.727016 5.827704 24 C 9.022577 7.606839 5.685617 4.788749 5.745592 25 C 10.386257 9.032112 7.005039 6.157958 7.020155 26 C 11.494361 9.999972 8.124745 7.291101 8.226642 27 C 12.760455 11.322843 9.360219 8.550785 9.422462 28 C 13.025038 11.762418 9.618309 8.834766 9.576600 29 C 12.064936 10.958886 8.699298 7.932169 8.568639 30 C 10.721537 9.588692 7.358184 6.559025 7.238637 31 C 14.398714 13.170407 10.990684 10.229308 10.930383 32 H 1.081680 3.131394 4.451637 5.275475 4.929748 33 H 3.147695 1.080311 2.846975 3.368199 4.164843 34 H 4.488121 3.742505 3.832800 2.795790 2.180889 35 H 6.035497 6.692664 6.194226 5.448919 3.885043 36 H 5.947600 5.248891 2.897726 2.194013 2.665734 37 H 9.645689 7.894852 6.547452 5.672544 6.789509 38 H 11.467326 9.835158 8.168985 7.337268 8.364053 39 H 13.628326 12.107742 10.241449 9.438128 10.353308 40 H 12.455744 11.499669 9.151322 8.427034 8.942559 41 H 10.016432 9.045892 6.721842 5.948234 6.505329 42 H 3.742306 3.332299 1.087940 2.176221 2.831284 43 H 4.104090 2.767458 1.092843 2.151938 3.493126 16 17 18 19 20 16 C 0.000000 17 C 1.386637 0.000000 18 C 2.432478 1.396719 0.000000 19 C 2.793424 2.389803 1.381557 0.000000 20 C 2.397245 2.728337 2.376322 1.367612 0.000000 21 C 3.538445 4.669742 4.969205 4.258730 2.988499 22 C 4.474539 5.640815 6.060247 5.464844 4.278642 23 C 6.407388 7.592009 8.190325 7.760810 6.643740 24 C 6.517425 7.593905 7.959875 7.363138 6.287171 25 C 7.821045 8.806624 9.051950 8.396167 7.400017 26 C 8.936189 9.956497 10.296207 9.712096 8.709039 27 C 10.161321 11.117718 11.365968 10.738826 9.793330 28 C 10.403278 11.258936 11.335693 10.614095 9.749669 29 C 9.469531 10.262475 10.223900 9.429197 8.605226 30 C 8.145477 8.996799 9.026614 8.248929 7.355225 31 C 11.762520 12.569514 12.584780 11.844445 11.033177 32 H 4.997051 5.236469 5.486522 5.386912 5.083736 33 H 4.297222 5.443350 6.347837 6.235133 5.235118 34 H 1.083632 2.128761 3.398201 3.875506 3.399362 35 H 3.396819 2.140546 1.089773 2.175561 3.381656 36 H 3.941087 4.852301 4.839979 3.891971 2.682723 37 H 7.263234 8.452804 9.130358 8.772814 7.671820 38 H 8.976900 10.065361 10.544165 10.049331 9.003772 39 H 11.039810 12.019461 12.328645 11.745280 10.789472 40 H 9.889879 10.585697 10.406237 9.546561 8.813177 41 H 7.486158 8.270616 8.186026 7.332623 6.476225 42 H 4.065287 5.020206 5.103410 4.179738 2.924043 43 H 4.458122 5.693422 6.159470 5.491981 4.177758 21 22 23 24 25 21 C 0.000000 22 C 1.382777 0.000000 23 C 3.791320 2.424111 0.000000 24 C 3.528287 2.223182 1.402522 0.000000 25 C 4.805942 3.604276 2.553521 1.470852 0.000000 26 C 6.023817 4.728971 3.019142 2.507302 1.400913 27 C 7.221657 5.985880 4.403729 3.776017 2.420574 28 C 7.415111 6.329787 5.216496 4.263920 2.793293 29 C 6.470840 5.546920 4.969562 3.755924 2.420972 30 C 5.105005 4.162937 3.794430 2.477551 1.401574 31 C 8.794839 7.743716 6.620876 5.693582 4.222975 32 H 6.596967 7.810378 9.856995 10.014341 11.358377 33 H 4.652053 5.283888 6.628330 7.230763 8.676186 34 H 3.870347 4.582087 6.216858 6.558046 7.925864 35 H 6.000719 7.047498 9.121958 8.858080 9.886499 36 H 1.085264 2.090454 4.459603 3.869440 4.926510 37 H 4.837743 3.487083 1.081667 2.237839 2.942096 38 H 6.207782 4.844855 2.713545 2.746426 2.166889 39 H 8.157345 6.875223 5.058030 4.652628 3.404384 40 H 6.951843 6.188913 5.915309 4.624228 3.405289 41 H 4.473694 3.773310 4.068229 2.667124 2.148738 42 H 2.697395 3.899353 6.108213 5.916758 7.111171 43 H 2.776144 3.502285 5.234467 5.407488 6.721805 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409538 1.400817 0.000000 29 C 2.791225 2.428525 1.401434 0.000000 30 C 2.417136 2.790384 2.408939 1.384698 0.000000 31 C 3.715717 2.449756 1.429683 2.451708 3.716065 32 H 12.498139 13.747803 13.963741 12.959835 11.630786 33 H 9.530260 10.881335 11.437016 10.743726 9.374367 34 H 8.925104 10.205737 10.588864 9.769188 8.425496 35 H 11.125080 12.147469 12.064008 10.937072 9.796231 36 H 6.254048 7.325350 7.312858 6.220187 4.921347 37 H 2.886169 4.219554 5.267973 5.307039 4.317932 38 H 1.084587 2.129172 3.384906 3.875691 3.407989 39 H 2.147574 1.084384 2.157800 3.410412 3.874753 40 H 3.875751 3.410303 2.158235 1.084542 2.147599 41 H 3.396002 3.874474 3.395560 2.146075 1.084157 42 H 8.317229 9.466795 9.573580 8.551691 7.264689 43 H 7.734032 8.983600 9.338311 8.525277 7.199967 31 32 33 34 35 31 C 0.000000 32 H 15.323431 0.000000 33 H 12.855705 4.163677 0.000000 34 H 11.974906 5.216436 3.843458 0.000000 35 H 13.268487 6.136503 7.332916 4.262453 0.000000 36 H 8.629905 6.780667 5.429539 4.509501 5.818412 37 H 6.599653 10.698163 7.239935 6.962815 10.045581 38 H 4.577022 12.501073 9.261793 8.835489 11.401695 39 H 2.671651 14.634910 11.600349 11.015511 13.110446 40 H 2.674223 13.300319 11.371586 10.290268 11.061346 41 H 4.594832 10.879927 8.943384 7.880985 8.943715 42 H 10.896529 4.584380 3.830774 4.537117 6.142383 43 H 10.712583 5.131600 2.761736 4.514780 7.243103 36 37 38 39 40 36 H 0.000000 37 H 5.538141 0.000000 38 H 6.610466 2.213262 0.000000 39 H 8.327104 4.661715 2.451585 0.000000 40 H 6.543212 6.332542 4.960181 4.304868 0.000000 41 H 4.110550 4.801725 4.301778 4.958855 2.479310 42 H 2.671539 7.083495 8.492086 10.401588 8.887216 43 H 3.318088 6.064563 7.698232 9.807591 9.054476 41 42 43 41 H 0.000000 42 H 6.521436 0.000000 43 H 6.683128 1.782887 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167162 0.0585106 0.0554134 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5676329003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000181 -0.000062 -0.000012 Rot= 1.000000 0.000001 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1772 1269. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2848 1377. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856088 A.U. after 7 cycles NFock= 7 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 -0.000006000 0.000009443 -0.000002049 2 9 -0.000004010 -0.000003815 -0.000004224 3 9 -0.000009732 -0.000006776 -0.000009421 4 8 0.000013655 0.000014858 0.000003271 5 1 -0.000009560 0.000000354 -0.000000153 6 7 -0.000000451 0.000005974 -0.000006406 7 7 -0.000005511 0.000000513 0.000000202 8 7 0.000007753 0.000000654 -0.000006889 9 7 -0.000002041 0.000003265 0.000010855 10 7 0.000003999 -0.000001082 -0.000004364 11 6 0.000000556 -0.000004322 -0.000000951 12 6 -0.000006232 0.000002835 0.000011743 13 6 0.000000103 0.000001576 0.000000413 14 6 -0.000021586 -0.000017632 0.000004641 15 6 0.000003392 0.000004866 -0.000008241 16 6 0.000002814 -0.000003518 0.000003032 17 6 -0.000000369 0.000014666 0.000008910 18 6 -0.000001276 -0.000011779 -0.000004326 19 6 -0.000011102 -0.000005366 -0.000007515 20 6 0.000015557 0.000002866 0.000021187 21 6 0.000008271 0.000000769 -0.000004046 22 6 0.000007882 -0.000014306 -0.000005633 23 6 0.000007787 -0.000005054 -0.000000170 24 6 -0.000004094 0.000007527 0.000001203 25 6 0.000001988 0.000003284 -0.000003180 26 6 0.000001300 0.000003737 0.000000006 27 6 0.000002132 0.000005623 -0.000002043 28 6 0.000003654 -0.000002457 -0.000004761 29 6 0.000000306 -0.000003411 0.000004968 30 6 0.000002472 -0.000005679 -0.000003336 31 6 -0.000002558 0.000004739 0.000010584 32 1 -0.000001074 0.000000335 -0.000002467 33 1 -0.000000115 -0.000002584 -0.000000887 34 1 -0.000002466 -0.000001960 -0.000003482 35 1 -0.000001784 0.000000680 0.000000386 36 1 -0.000002528 0.000000998 0.000002159 37 1 0.000001622 -0.000001074 0.000001179 38 1 0.000002158 -0.000001956 -0.000000620 39 1 0.000002088 0.000000081 0.000002352 40 1 0.000000394 0.000001312 0.000000828 41 1 0.000000638 0.000000976 -0.000001091 42 1 -0.000001821 0.000002753 -0.000001280 43 1 0.000003785 -0.000001914 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021586 RMS 0.000006105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016212 RMS 0.000002948 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= -8.17D-09 DEPred=-8.68D-09 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.58D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00252 0.00293 0.00693 0.01149 Eigenvalues --- 0.01229 0.01518 0.01556 0.01732 0.01796 Eigenvalues --- 0.01810 0.01864 0.02031 0.02060 0.02074 Eigenvalues --- 0.02075 0.02136 0.02142 0.02145 0.02179 Eigenvalues --- 0.02181 0.02195 0.02209 0.02215 0.02247 Eigenvalues --- 0.02279 0.02323 0.02337 0.02448 0.02497 Eigenvalues --- 0.02529 0.02629 0.03422 0.04193 0.04788 Eigenvalues --- 0.05533 0.06034 0.06430 0.06880 0.07437 Eigenvalues --- 0.08062 0.08420 0.09434 0.12381 0.13199 Eigenvalues --- 0.15697 0.15799 0.15909 0.15985 0.15998 Eigenvalues --- 0.16003 0.16005 0.16013 0.16094 0.16219 Eigenvalues --- 0.16493 0.17113 0.19221 0.22035 0.22428 Eigenvalues --- 0.22599 0.23029 0.23643 0.23824 0.23908 Eigenvalues --- 0.24017 0.24115 0.24603 0.24921 0.25000 Eigenvalues --- 0.25080 0.25143 0.25383 0.25865 0.26670 Eigenvalues --- 0.27601 0.28307 0.32049 0.32809 0.34392 Eigenvalues --- 0.34527 0.34816 0.34963 0.35186 0.35325 Eigenvalues --- 0.35371 0.35441 0.35450 0.35532 0.35759 Eigenvalues --- 0.35835 0.35890 0.36523 0.37043 0.39765 Eigenvalues --- 0.40019 0.41197 0.41766 0.42462 0.42526 Eigenvalues --- 0.43283 0.44687 0.45239 0.45588 0.46359 Eigenvalues --- 0.46685 0.46819 0.47186 0.47925 0.49189 Eigenvalues --- 0.49479 0.50826 0.51804 0.52357 0.53388 Eigenvalues --- 0.54092 0.54758 0.55611 0.56969 0.60016 Eigenvalues --- 0.61473 0.65486 1.27456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.17421604D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44227 -0.44227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031977 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34484 -0.00001 0.00001 -0.00003 -0.00002 3.34483 R2 3.18485 0.00000 -0.00001 -0.00000 -0.00001 3.18484 R3 2.54186 0.00001 0.00000 0.00001 0.00001 2.54188 R4 2.58824 -0.00001 0.00000 -0.00002 -0.00002 2.58822 R5 1.82620 0.00001 -0.00000 0.00001 0.00001 1.82621 R6 2.65882 -0.00002 0.00002 -0.00002 0.00000 2.65883 R7 2.56715 -0.00000 0.00000 -0.00000 0.00000 2.56715 R8 2.49354 0.00001 0.00000 0.00001 0.00001 2.49355 R9 2.55190 0.00000 0.00000 0.00000 0.00000 2.55190 R10 2.49410 0.00000 -0.00000 0.00000 -0.00000 2.49410 R11 2.54403 -0.00000 -0.00000 -0.00001 -0.00001 2.54402 R12 2.72134 0.00000 0.00000 0.00001 0.00001 2.72135 R13 2.53311 0.00001 0.00000 0.00001 0.00001 2.53313 R14 2.52953 -0.00000 0.00000 -0.00000 -0.00000 2.52953 R15 2.19581 -0.00001 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R18 2.92403 0.00001 0.00001 0.00002 0.00003 2.92406 R19 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R20 2.06517 0.00000 -0.00000 0.00001 0.00000 2.06518 R21 2.95608 -0.00000 -0.00004 0.00000 -0.00004 2.95604 R22 2.78995 -0.00000 0.00001 -0.00001 -0.00000 2.78995 R23 2.64220 0.00000 -0.00001 0.00000 -0.00000 2.64220 R24 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63710 R25 2.62036 0.00000 0.00000 0.00000 0.00001 2.62037 R26 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R27 2.63942 -0.00001 -0.00000 -0.00002 -0.00002 2.63940 R28 2.61077 -0.00000 0.00001 -0.00000 0.00000 2.61077 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58441 0.00001 -0.00000 0.00001 0.00001 2.58442 R31 2.61307 -0.00000 -0.00001 -0.00000 -0.00001 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65038 0.00001 0.00001 0.00001 0.00002 2.65040 R34 2.04405 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77951 -0.00000 -0.00000 -0.00000 -0.00001 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64859 -0.00000 -0.00000 -0.00001 -0.00001 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00001 2.61824 R39 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R40 2.64716 -0.00000 -0.00000 -0.00000 -0.00001 2.64715 R41 2.04919 0.00000 -0.00000 0.00000 0.00000 2.04919 R42 2.64833 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70171 0.00001 0.00000 0.00001 0.00001 2.70172 R44 2.61670 0.00000 0.00000 0.00001 0.00001 2.61671 R45 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04949 R46 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 A1 1.55453 0.00000 0.00000 0.00001 0.00001 1.55453 A2 1.90513 -0.00000 -0.00001 -0.00002 -0.00003 1.90510 A3 1.78720 0.00000 -0.00000 0.00000 0.00000 1.78721 A4 1.78543 -0.00000 0.00000 0.00000 0.00001 1.78543 A5 1.91600 0.00000 -0.00000 0.00000 0.00000 1.91601 A6 2.11195 0.00000 0.00000 0.00001 0.00001 2.11196 A7 2.25443 -0.00000 0.00000 -0.00001 -0.00001 2.25441 A8 1.95765 -0.00000 0.00001 -0.00000 0.00000 1.95766 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00001 2.01077 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00001 0.00000 0.00001 2.12113 A12 1.92535 -0.00000 0.00000 -0.00001 -0.00000 1.92535 A13 2.21661 -0.00000 0.00001 -0.00000 0.00000 2.21661 A14 2.14123 0.00000 -0.00001 0.00001 -0.00000 2.14123 A15 1.95566 0.00000 0.00000 0.00000 0.00001 1.95566 A16 1.87835 0.00000 -0.00000 -0.00001 -0.00001 1.87834 A17 1.90951 -0.00000 0.00000 -0.00000 -0.00000 1.90951 A18 1.92194 -0.00000 0.00000 -0.00001 -0.00001 1.92194 A19 1.88409 0.00000 0.00000 0.00002 0.00002 1.88411 A20 1.91426 0.00000 -0.00000 0.00000 -0.00000 1.91426 A21 1.83744 0.00000 -0.00001 0.00001 -0.00000 1.83744 A22 1.95398 -0.00000 -0.00001 0.00001 0.00000 1.95398 A23 1.95749 -0.00000 -0.00001 -0.00002 -0.00003 1.95746 A24 1.93325 -0.00000 -0.00001 -0.00003 -0.00004 1.93321 A25 1.94217 -0.00000 -0.00003 -0.00003 -0.00006 1.94210 A26 1.84189 0.00001 0.00007 0.00005 0.00012 1.84201 A27 2.09316 0.00000 0.00001 -0.00000 0.00001 2.09316 A28 2.12550 -0.00000 -0.00000 0.00000 0.00000 2.12550 A29 2.06309 0.00000 -0.00001 0.00000 -0.00001 2.06308 A30 2.07540 -0.00000 0.00001 0.00000 0.00001 2.07541 A31 2.13760 0.00000 -0.00002 0.00002 -0.00000 2.13760 A32 2.06846 -0.00000 0.00002 -0.00002 -0.00000 2.06845 A33 2.06505 -0.00000 -0.00000 -0.00000 -0.00001 2.06505 A34 2.09022 -0.00000 0.00000 0.00000 0.00001 2.09023 A35 2.12648 0.00000 -0.00000 0.00000 0.00000 2.12648 A36 2.07121 -0.00000 -0.00000 -0.00001 -0.00001 2.07119 A37 2.06483 0.00000 -0.00000 0.00001 0.00001 2.06484 A38 2.14547 -0.00000 0.00000 -0.00000 0.00000 2.14547 A39 2.08781 0.00001 -0.00000 0.00002 0.00002 2.08783 A40 2.05148 0.00000 -0.00001 0.00001 0.00000 2.05148 A41 2.09322 0.00000 0.00000 0.00001 0.00001 2.09323 A42 2.13778 -0.00001 0.00000 -0.00002 -0.00001 2.13777 A43 2.22918 -0.00000 0.00001 -0.00002 -0.00001 2.22917 A44 2.04252 0.00000 0.00000 0.00002 0.00002 2.04254 A45 2.01143 -0.00000 -0.00001 -0.00001 -0.00001 2.01142 A46 1.96731 0.00000 -0.00000 0.00000 -0.00000 1.96731 A47 2.19021 0.00000 0.00000 0.00000 0.00001 2.19021 A48 2.12439 -0.00000 0.00000 -0.00000 0.00000 2.12439 A49 1.94848 -0.00000 0.00001 -0.00000 0.00000 1.94849 A50 2.09946 0.00000 -0.00001 -0.00000 -0.00001 2.09945 A51 2.23522 0.00000 -0.00000 0.00000 0.00000 2.23522 A52 1.99676 -0.00000 -0.00001 -0.00000 -0.00001 1.99675 A53 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A54 2.18864 0.00000 0.00001 0.00001 0.00001 2.18866 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 0.00000 -0.00000 0.00000 0.00000 2.08015 A57 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 -0.00000 0.00000 0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 0.00000 2.10856 A60 2.06948 0.00000 -0.00000 0.00000 -0.00000 2.06948 A61 2.08938 0.00000 -0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 -0.00000 0.00000 -0.00000 2.09983 A63 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A64 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09683 A65 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A66 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 -0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07842 A72 2.09887 0.00000 -0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D1 -0.00547 -0.00000 0.00003 -0.00014 -0.00010 -0.00557 D2 3.08236 -0.00000 0.00002 -0.00004 -0.00002 3.08235 D3 0.00036 0.00000 -0.00003 0.00015 0.00011 0.00047 D4 3.13542 0.00000 0.00000 0.00004 0.00005 3.13547 D5 -2.86646 -0.00000 -0.00008 0.00005 -0.00003 -2.86649 D6 -0.76465 -0.00000 -0.00011 0.00003 -0.00007 -0.76472 D7 1.30212 0.00000 -0.00003 0.00010 0.00007 1.30218 D8 0.00244 -0.00000 0.00000 -0.00005 -0.00005 0.00240 D9 3.13669 0.00000 -0.00001 0.00001 0.00000 3.13670 D10 -0.00526 -0.00000 0.00002 -0.00000 0.00001 -0.00525 D11 3.13723 0.00000 -0.00000 0.00002 0.00001 3.13725 D12 -0.00458 -0.00000 0.00003 -0.00008 -0.00005 -0.00463 D13 -3.10694 -0.00000 0.00002 -0.00002 0.00000 -3.10694 D14 0.00130 0.00000 -0.00002 0.00008 0.00006 0.00136 D15 -3.13309 0.00000 -0.00001 0.00002 0.00001 -3.13308 D16 0.00654 0.00000 -0.00003 0.00005 0.00002 0.00656 D17 -3.13591 0.00000 -0.00001 0.00003 0.00002 -3.13589 D18 3.10475 -0.00000 -0.00002 -0.00001 -0.00003 3.10472 D19 -0.03770 -0.00000 -0.00000 -0.00003 -0.00004 -0.03773 D20 1.78215 -0.00000 0.00001 -0.00003 -0.00001 1.78214 D21 -0.33323 -0.00000 0.00001 -0.00001 -0.00000 -0.33323 D22 -2.41212 0.00000 0.00002 -0.00001 0.00001 -2.41211 D23 -1.31182 0.00000 0.00000 0.00004 0.00005 -1.31177 D24 2.85599 0.00000 0.00000 0.00006 0.00006 2.85605 D25 0.77710 0.00000 0.00001 0.00006 0.00007 0.77717 D26 0.00924 0.00000 -0.00002 0.00009 0.00007 0.00931 D27 -3.08089 -0.00000 -0.00001 -0.00000 -0.00001 -3.08091 D28 -0.00913 0.00000 -0.00001 0.00002 0.00002 -0.00911 D29 -3.14103 -0.00000 -0.00001 -0.00002 -0.00003 -3.14106 D30 1.14670 0.00000 -0.00004 0.00007 0.00003 1.14673 D31 -0.96870 0.00000 -0.00002 0.00006 0.00004 -0.96866 D32 -3.01189 -0.00000 -0.00008 0.00003 -0.00005 -3.01194 D33 -3.04643 -0.00000 -0.00004 0.00005 0.00001 -3.04642 D34 1.12135 0.00000 -0.00002 0.00005 0.00003 1.12138 D35 -0.92184 -0.00000 -0.00008 0.00002 -0.00006 -0.92190 D36 -0.95703 0.00000 -0.00004 0.00006 0.00001 -0.95702 D37 -3.07244 0.00000 -0.00002 0.00005 0.00003 -3.07240 D38 1.16756 -0.00000 -0.00008 0.00002 -0.00006 1.16750 D39 -0.04417 -0.00000 -0.00004 -0.00010 -0.00014 -0.04431 D40 -3.12698 -0.00000 -0.00005 -0.00011 -0.00016 -3.12714 D41 2.00091 0.00000 -0.00007 -0.00010 -0.00016 2.00074 D42 -1.08191 0.00000 -0.00007 -0.00011 -0.00018 -1.08209 D43 -2.17837 -0.00000 -0.00007 -0.00012 -0.00019 -2.17856 D44 1.02200 -0.00000 -0.00007 -0.00013 -0.00020 1.02180 D45 0.09528 -0.00000 0.00020 -0.00009 0.00011 0.09539 D46 -3.03492 -0.00000 0.00013 -0.00008 0.00006 -3.03487 D47 -1.95791 -0.00000 0.00024 -0.00007 0.00017 -1.95774 D48 1.19508 -0.00000 0.00018 -0.00006 0.00012 1.19520 D49 2.22722 0.00000 0.00023 -0.00006 0.00017 2.22739 D50 -0.90298 0.00000 0.00016 -0.00004 0.00012 -0.90286 D51 -3.10754 -0.00000 -0.00002 -0.00002 -0.00004 -3.10757 D52 -0.03007 -0.00000 0.00003 -0.00002 0.00000 -0.03007 D53 -0.02264 0.00000 -0.00001 -0.00001 -0.00002 -0.02266 D54 3.05482 -0.00000 0.00003 -0.00001 0.00002 3.05484 D55 0.05792 0.00000 0.00001 0.00008 0.00009 0.05801 D56 -3.12417 -0.00000 0.00002 0.00001 0.00004 -3.12413 D57 -3.02586 0.00000 -0.00000 0.00007 0.00007 -3.02579 D58 0.07523 -0.00000 0.00002 0.00000 0.00002 0.07525 D59 3.13924 -0.00000 -0.00000 -0.00002 -0.00002 3.13922 D60 -0.05995 0.00000 0.00001 0.00002 0.00003 -0.05992 D61 0.05922 -0.00000 -0.00004 -0.00002 -0.00006 0.05915 D62 -3.13997 0.00000 -0.00003 0.00002 -0.00001 -3.13999 D63 -3.10805 0.00000 0.00000 0.00002 0.00002 -3.10803 D64 0.09394 0.00000 -0.00001 0.00003 0.00002 0.09396 D65 0.09195 -0.00000 -0.00001 -0.00003 -0.00003 0.09192 D66 -2.98924 -0.00000 -0.00002 -0.00002 -0.00004 -2.98928 D67 -0.03952 0.00000 0.00001 0.00002 0.00003 -0.03949 D68 3.03872 0.00000 0.00002 0.00001 0.00003 3.03875 D69 3.05646 -0.00000 0.00000 -0.00008 -0.00008 3.05638 D70 -0.04369 0.00000 -0.00002 -0.00001 -0.00002 -0.04372 D71 0.08495 -0.00000 -0.00008 -0.00012 -0.00021 0.08475 D72 -3.11494 -0.00000 -0.00009 -0.00002 -0.00011 -3.11506 D73 -3.06786 -0.00000 -0.00002 -0.00014 -0.00016 -3.06802 D74 0.01543 -0.00000 -0.00003 -0.00004 -0.00007 0.01537 D75 0.00488 -0.00000 0.00003 -0.00013 -0.00010 0.00478 D76 3.13619 -0.00000 0.00003 -0.00008 -0.00005 3.13615 D77 -3.12955 -0.00000 -0.00001 -0.00002 -0.00003 -3.12958 D78 0.00176 0.00000 -0.00001 0.00003 0.00002 0.00178 D79 -3.08742 -0.00000 -0.00019 -0.00006 -0.00025 -3.08767 D80 0.05463 -0.00000 -0.00019 -0.00006 -0.00025 0.05439 D81 0.06500 -0.00000 -0.00019 -0.00011 -0.00030 0.06470 D82 -3.07612 -0.00000 -0.00019 -0.00011 -0.00030 -3.07643 D83 -3.13876 -0.00000 -0.00001 -0.00000 -0.00001 -3.13877 D84 0.00760 -0.00000 -0.00002 -0.00001 -0.00003 0.00757 D85 0.00237 -0.00000 -0.00001 -0.00000 -0.00001 0.00236 D86 -3.13445 -0.00000 -0.00002 -0.00001 -0.00003 -3.13448 D87 3.13904 0.00000 0.00000 0.00000 0.00001 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00001 -0.00138 D89 -0.00210 0.00000 0.00001 0.00000 0.00001 -0.00209 D90 3.14066 0.00000 0.00001 0.00000 0.00001 3.14067 D91 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D92 -3.14091 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D93 3.13608 0.00000 0.00002 0.00001 0.00003 3.13610 D94 -0.00398 0.00000 0.00001 0.00001 0.00002 -0.00396 D95 -0.00097 -0.00000 0.00000 -0.00000 0.00000 -0.00096 D96 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D97 3.13910 -0.00000 0.00001 0.00000 0.00001 3.13911 D98 -0.00197 -0.00000 0.00001 0.00000 0.00001 -0.00196 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 D103 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D104 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D105 -3.14058 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001392 0.000006 NO RMS Displacement 0.000320 0.000004 NO Predicted change in Energy=-4.815974D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198850 5.352540 7.722936 2 9 0 -0.353467 7.413398 1.487772 3 9 0 2.966917 10.152361 4.811291 4 8 0 2.742823 5.923912 5.048008 5 1 0 1.796999 5.734385 4.989701 6 7 0 5.148959 6.094843 1.614807 7 7 0 4.904332 8.154175 2.517016 8 7 0 4.749899 7.200238 3.460284 9 7 0 1.889763 7.722722 8.747209 10 7 0 -0.115415 9.158079 15.936088 11 6 0 5.142014 7.440975 1.432220 12 6 0 4.893965 5.982537 2.904586 13 6 0 4.426513 7.547004 4.820062 14 6 0 2.930093 7.315446 5.138466 15 6 0 2.021726 8.094518 4.131068 16 6 0 1.198254 7.391330 3.246556 17 6 0 0.432331 8.101997 2.334916 18 6 0 0.407758 9.498443 2.323453 19 6 0 1.253257 10.183270 3.174834 20 6 0 2.055151 9.486372 4.036037 21 6 0 2.579303 7.838786 6.473662 22 6 0 2.214522 7.117909 7.595862 23 6 0 1.759304 5.500548 9.343207 24 6 0 1.640897 6.844538 9.726307 25 6 0 1.266429 7.318430 11.067423 26 6 0 1.061691 6.428862 12.130113 27 6 0 0.706107 6.897877 13.384397 28 6 0 0.550748 8.274395 13.592582 29 6 0 0.755258 9.173216 12.536974 30 6 0 1.110088 8.693786 11.287318 31 6 0 0.183373 8.762081 14.885333 32 1 0 5.323302 7.910703 0.474866 33 1 0 4.805816 5.067907 3.472700 34 1 0 1.178287 6.308636 3.206141 35 1 0 -0.319496 9.997247 1.683216 36 1 0 2.596332 8.916410 6.601090 37 1 0 1.599264 4.618073 9.947881 38 1 0 1.182000 5.359995 11.990904 39 1 0 0.549462 6.204930 14.203651 40 1 0 0.634638 10.238372 12.701670 41 1 0 1.269822 9.380653 10.463851 42 1 0 4.681546 8.595032 4.962236 43 1 0 5.015590 6.929070 5.502306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045476 0.000000 3 F 5.666206 5.438073 0.000000 4 O 2.788837 4.947814 4.240995 0.000000 5 H 2.788883 4.439267 4.573734 0.966387 0.000000 6 N 6.823738 5.659630 5.607341 4.195901 4.770270 7 N 6.501569 5.408562 3.606941 4.006510 4.650277 8 N 5.300192 5.475453 3.703954 2.859761 3.634207 9 N 2.600468 7.604419 4.749196 4.200895 4.252171 10 N 9.343116 14.555219 11.586651 11.712371 11.627656 11 C 7.252371 5.495830 4.847760 4.596904 5.172741 12 C 5.556711 5.620522 4.973577 3.037287 3.741722 13 C 4.266712 5.828397 2.986366 2.349724 3.198235 14 C 3.326741 4.911103 2.855956 1.406990 1.950843 15 C 4.522316 3.618353 2.364488 2.464203 2.521504 16 C 5.019546 2.345558 3.633160 2.790026 2.478411 17 C 6.301656 1.345103 4.093964 4.176517 3.809959 18 C 7.039243 2.371759 3.628531 5.064879 4.817364 19 C 6.701890 3.619383 2.369721 4.885665 4.835491 20 C 5.540979 4.073367 1.369626 3.766710 3.879887 21 C 2.808354 5.800103 2.875126 2.392901 2.691216 22 C 1.770006 6.632544 4.186625 2.862917 2.980023 23 C 1.685344 8.356474 6.605752 4.426656 4.359945 24 C 2.559465 8.495560 6.071030 4.893697 4.867468 25 C 3.989953 9.716110 7.075451 6.352777 6.303127 26 C 4.677051 10.781067 8.429678 7.296395 7.211689 27 C 6.055451 11.954838 9.444632 8.636677 8.544863 28 C 6.760637 12.169032 9.299231 9.129058 9.056177 29 C 6.313199 11.243269 8.095452 8.401964 8.358954 30 C 5.005411 9.990620 6.893053 7.019046 6.992129 31 C 8.184562 13.475971 10.543591 10.553623 10.473503 32 H 8.297043 5.787832 5.420531 5.614253 6.128206 33 H 4.994176 6.004954 5.570013 2.733181 3.434890 34 H 4.728330 2.553343 4.533202 2.447092 1.973234 35 H 8.024562 2.591453 4.539760 6.106692 5.795203 36 H 3.757353 6.091500 2.206420 3.374695 3.655241 37 H 2.418538 9.121428 7.673550 5.198240 5.086138 38 H 4.387435 10.811563 8.814734 7.138485 7.038127 39 H 6.741418 12.805048 10.471042 9.418896 9.309921 40 H 7.148840 11.606392 8.228305 9.035350 9.006190 41 H 4.959980 9.331407 5.952067 6.591672 6.598447 42 H 4.929402 6.230531 2.321209 3.301650 4.062594 43 H 3.917993 6.721445 3.881258 2.526302 3.471219 6 7 8 9 10 6 N 0.000000 7 N 2.261564 0.000000 8 N 2.187907 1.350408 0.000000 9 N 8.008965 6.934630 6.033651 0.000000 10 N 15.562652 14.362352 13.533296 7.600063 0.000000 11 C 1.358477 1.319822 2.079605 8.010343 15.522603 12 C 1.319532 2.205976 1.346236 6.796302 14.317751 13 C 3.592264 2.429195 1.440076 4.678511 12.115721 14 C 4.339287 3.387194 2.478156 3.777723 11.369215 15 C 4.484402 3.304261 2.948325 4.632970 12.043962 16 C 4.466717 3.853463 3.563198 5.553845 12.879105 17 C 5.176274 4.476011 4.552034 6.586764 13.653102 18 C 5.879257 4.697201 5.042650 6.827457 13.626936 19 C 5.858790 4.228511 4.605048 6.124606 12.875320 20 C 5.190036 3.492851 3.580442 5.033186 12.100841 21 C 5.766537 4.600030 3.768246 2.378645 9.926708 22 C 6.740223 5.839829 4.851589 1.340473 8.896643 23 C 8.459972 7.970560 6.814792 2.304407 7.769052 24 C 8.869328 8.021161 7.003959 1.338571 6.855544 25 C 10.291898 9.329645 8.367622 2.436265 5.384951 26 C 11.286673 10.495438 9.453244 3.715348 4.829042 27 C 12.605834 11.717651 10.720619 4.856431 3.506357 28 C 13.013881 11.901105 11.020442 5.057167 2.591658 29 C 12.168596 10.892787 10.111186 4.213472 3.508885 30 C 10.799280 9.571085 8.760215 2.828959 4.829957 31 C 14.417977 13.252632 12.402590 6.455122 1.161970 32 H 2.151095 2.098855 3.121902 8.958582 16.437304 33 H 2.150375 3.232350 2.133100 6.585731 14.010141 34 H 4.283024 4.214774 3.689981 5.762749 13.108948 35 H 6.718441 5.601832 6.056402 7.743015 14.279012 36 H 6.272174 4.752633 4.177051 2.555379 9.723897 37 H 9.177217 8.868216 7.660482 3.341384 7.707814 38 H 11.132841 10.555460 9.428036 4.074919 5.627895 39 H 13.403227 12.623069 11.578179 5.820039 3.487762 40 H 12.667536 11.238387 10.562615 4.851968 3.491571 41 H 10.205383 8.824177 8.118811 2.465749 5.649230 42 H 4.204130 2.494612 2.050849 4.783409 11.989716 43 H 3.978237 3.228810 2.077011 4.574940 11.838898 11 12 13 14 15 11 C 0.000000 12 C 2.087207 0.000000 13 C 3.464197 2.516966 0.000000 14 C 4.317941 3.259396 1.547343 0.000000 15 C 4.176972 3.770210 2.560759 1.564269 0.000000 16 C 4.341373 3.969877 3.594692 2.565999 1.398192 17 C 4.840756 4.972204 4.736819 3.836323 2.398415 18 C 5.238382 5.729342 5.117769 4.364854 2.800601 19 C 5.067476 5.565424 4.441421 3.859021 2.422356 20 C 4.526835 4.649291 3.162151 2.587237 1.395494 21 C 5.669381 4.641296 2.496340 1.476376 2.421578 22 C 6.831183 5.520558 3.575205 2.567072 3.604960 23 C 8.819961 7.177344 5.635675 4.726992 5.827859 24 C 9.022496 7.606666 5.685451 4.788743 5.745797 25 C 10.386160 9.031918 7.004848 6.157948 7.020385 26 C 11.494273 9.999794 8.124599 7.291096 8.226834 27 C 12.760359 11.322652 9.360054 8.550781 9.422680 28 C 13.024927 11.762203 9.618095 8.834757 9.576867 29 C 12.064819 10.958660 8.699046 7.932158 8.568943 30 C 10.721423 9.588472 7.357933 6.559010 7.238930 31 C 14.398600 13.170188 10.990465 10.229303 10.930663 32 H 1.081682 3.131404 4.451655 5.275504 4.929706 33 H 3.147705 1.080312 2.846960 3.368166 4.164731 34 H 4.487774 3.742130 3.832658 2.795778 2.180884 35 H 6.035364 6.692520 6.194198 5.448912 3.885058 36 H 5.947657 5.248892 2.897739 2.194026 2.665837 37 H 9.645535 7.894608 6.547252 5.672513 6.789659 38 H 11.467258 9.835010 8.168895 7.337269 8.364196 39 H 13.628235 12.107561 10.241310 9.438126 10.353503 40 H 12.455616 11.499429 9.151040 8.427020 8.942893 41 H 10.016316 9.045667 6.721557 5.948219 6.505662 42 H 3.742311 3.332293 1.087942 2.176232 2.831254 43 H 4.104099 2.767466 1.092845 2.151966 3.493105 16 17 18 19 20 16 C 0.000000 17 C 1.386640 0.000000 18 C 2.432473 1.396709 0.000000 19 C 2.793402 2.389786 1.381559 0.000000 20 C 2.397239 2.728342 2.376340 1.367615 0.000000 21 C 3.538606 4.669902 4.969337 4.258787 2.988527 22 C 4.474821 5.641116 6.060498 5.464975 4.278711 23 C 6.407729 7.592400 8.190653 7.760979 6.643822 24 C 6.517829 7.594372 7.960282 7.363368 6.287294 25 C 7.821504 8.807177 9.052447 8.396454 7.400165 26 C 8.936586 9.956975 10.296627 9.712327 8.709156 27 C 10.161768 11.118268 11.366461 10.739104 9.793470 28 C 10.403813 11.259608 11.336314 10.614461 9.749855 29 C 9.470123 10.263224 10.224605 9.429627 8.605447 30 C 8.146043 8.997503 9.027270 8.249330 7.355434 31 C 11.763081 12.570229 12.585444 11.844839 11.033375 32 H 4.996802 5.236218 5.486416 5.386990 5.083845 33 H 4.296969 5.443127 6.347703 6.235090 5.235107 34 H 1.083633 2.128762 3.398194 3.875486 3.399356 35 H 3.396821 2.140544 1.089774 2.175564 3.381672 36 H 3.941242 4.852464 4.840123 3.892045 2.682765 37 H 7.263575 8.453206 9.130696 8.772987 7.671901 38 H 8.977205 10.065718 10.544468 10.049485 9.003848 39 H 11.040218 12.019961 12.329088 11.745523 10.789594 40 H 9.890526 10.586530 10.407034 9.547059 8.813431 41 H 7.486780 8.271392 8.186764 7.333092 6.476474 42 H 4.065191 5.020131 5.103390 4.179769 2.924086 43 H 4.458043 5.693362 6.159455 5.492002 4.177790 21 22 23 24 25 21 C 0.000000 22 C 1.382773 0.000000 23 C 3.791312 2.424107 0.000000 24 C 3.528290 2.223189 1.402531 0.000000 25 C 4.805939 3.604279 2.553535 1.470848 0.000000 26 C 6.023824 4.728978 3.019151 2.507299 1.400913 27 C 7.221664 5.985889 4.403744 3.776017 2.420577 28 C 7.415107 6.329791 5.216514 4.263919 2.793295 29 C 6.470826 5.546920 4.969582 3.755922 2.420972 30 C 5.104987 4.162932 3.794445 2.477546 1.401571 31 C 8.794837 7.743724 6.620900 5.693584 4.222982 32 H 6.596988 7.810353 9.856896 10.014288 11.358313 33 H 4.651979 5.283728 6.628067 7.230541 8.675940 34 H 3.870517 4.582396 6.217247 6.558487 7.926361 35 H 6.000863 7.047781 9.122344 8.858556 9.887090 36 H 1.085265 2.090444 4.459589 3.869430 4.926491 37 H 4.837734 3.487078 1.081668 2.237850 2.942122 38 H 6.207803 4.844869 2.713546 2.746426 2.166890 39 H 8.157357 6.875233 5.058042 4.652627 3.404387 40 H 6.951821 6.188909 5.915329 4.624225 3.405288 41 H 4.473667 3.773305 4.068248 2.667124 2.148738 42 H 2.697359 3.899242 6.108047 5.916599 7.110981 43 H 2.776078 3.502088 5.234176 5.407206 6.721483 26 27 28 29 30 26 C 0.000000 27 C 1.385512 0.000000 28 C 2.409538 1.400813 0.000000 29 C 2.791221 2.428520 1.401432 0.000000 30 C 2.417132 2.790382 2.408940 1.384702 0.000000 31 C 3.715723 2.449759 1.429688 2.451708 3.716070 32 H 12.498078 13.747737 13.963667 12.959761 11.630714 33 H 9.530029 10.881091 11.436747 10.743446 9.374095 34 H 8.925543 10.206226 10.589436 9.769811 8.426090 35 H 11.125587 12.148069 12.064764 10.937924 9.797014 36 H 6.254048 7.325345 7.312835 6.220147 4.921302 37 H 2.886187 4.219582 5.268009 5.307078 4.317965 38 H 1.084587 2.129173 3.384905 3.875688 3.407986 39 H 2.147577 1.084385 2.157798 3.410408 3.874752 40 H 3.875748 3.410298 2.158233 1.084542 2.147602 41 H 3.396000 3.874472 3.395560 2.146076 1.084158 42 H 8.317097 9.466639 9.573357 8.551414 7.264415 43 H 7.733779 8.983316 9.337948 8.524856 7.199551 31 32 33 34 35 31 C 0.000000 32 H 15.323357 0.000000 33 H 12.855430 4.163687 0.000000 34 H 11.975507 5.216094 3.843102 0.000000 35 H 13.269302 6.136363 7.332767 4.262453 0.000000 36 H 8.629883 6.780739 5.429514 4.509657 5.818568 37 H 6.599696 10.698032 7.239634 6.963209 10.045986 38 H 4.577026 12.501025 9.261595 8.835835 11.402062 39 H 2.671654 14.634847 11.600115 11.015961 13.110989 40 H 2.674221 13.300239 11.371294 10.290940 11.062316 41 H 4.594834 10.879856 8.943110 7.881625 8.944588 42 H 10.896299 4.584391 3.830767 4.536992 6.142361 43 H 10.712210 5.131611 2.761745 4.514665 7.243086 36 37 38 39 40 36 H 0.000000 37 H 5.538128 0.000000 38 H 6.610486 2.213255 0.000000 39 H 8.327109 4.661735 2.451585 0.000000 40 H 6.543157 6.332584 4.960177 4.304864 0.000000 41 H 4.110484 4.801762 4.301778 4.958854 2.479309 42 H 2.671562 7.083313 8.492024 10.401464 8.886893 43 H 3.318080 6.064250 7.698072 9.807349 9.054008 41 42 43 41 H 0.000000 42 H 6.521107 0.000000 43 H 6.682662 1.782888 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167334 0.0585087 0.0554123 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5655714955 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000097 -0.000068 0.000014 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2676 2465. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856088 A.U. after 7 cycles NFock= 7 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 0.000005280 0.000004827 -0.000001060 2 9 -0.000002825 -0.000001608 -0.000000926 3 9 -0.000007489 -0.000002450 -0.000004157 4 8 0.000009267 0.000013188 0.000000107 5 1 -0.000008459 -0.000000936 -0.000001465 6 7 0.000003461 0.000003468 -0.000001026 7 7 0.000001389 0.000004096 0.000003820 8 7 0.000001705 0.000003061 -0.000005476 9 7 -0.000000829 0.000003065 0.000010415 10 7 0.000003212 -0.000000728 -0.000003384 11 6 -0.000007724 -0.000008161 0.000000954 12 6 -0.000003976 0.000000735 0.000002639 13 6 0.000001579 0.000003448 -0.000003197 14 6 -0.000008352 -0.000020302 0.000005712 15 6 -0.000003686 0.000009602 -0.000008865 16 6 0.000000175 -0.000006297 0.000004289 17 6 0.000001016 0.000007188 0.000005715 18 6 -0.000002823 -0.000005762 -0.000001336 19 6 -0.000008307 -0.000005582 -0.000005988 20 6 0.000012309 -0.000000469 0.000010759 21 6 0.000002990 0.000004747 -0.000000112 22 6 -0.000000469 -0.000010323 -0.000006005 23 6 -0.000003207 -0.000003025 0.000003233 24 6 0.000003766 0.000005010 -0.000004303 25 6 0.000002310 0.000000449 -0.000001460 26 6 0.000000609 0.000003625 0.000002584 27 6 0.000002945 0.000001696 -0.000004035 28 6 0.000002270 0.000000531 -0.000001417 29 6 0.000001067 -0.000003628 0.000001375 30 6 0.000000928 -0.000000795 -0.000000549 31 6 -0.000000630 0.000003211 0.000007017 32 1 -0.000001367 0.000000510 -0.000001017 33 1 -0.000000022 -0.000002199 -0.000001910 34 1 -0.000000750 -0.000001672 -0.000002898 35 1 -0.000000874 0.000000586 0.000000030 36 1 -0.000000613 0.000000022 0.000001490 37 1 0.000001338 -0.000000085 0.000000945 38 1 0.000002182 -0.000001437 -0.000000453 39 1 0.000002097 0.000000143 0.000002019 40 1 0.000000431 0.000001458 0.000000696 41 1 0.000000714 0.000000416 -0.000000745 42 1 -0.000002695 0.000001946 -0.000000781 43 1 0.000002058 -0.000001568 -0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020302 RMS 0.000004537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012558 RMS 0.000002134 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= -5.48D-09 DEPred=-4.82D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.16D-04 DXMaxT set to 1.26D-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 --- 0.00057 0.00251 0.00292 0.00624 0.01141 Eigenvalues --- 0.01226 0.01510 0.01549 0.01720 0.01796 Eigenvalues --- 0.01817 0.01865 0.02028 0.02054 0.02074 Eigenvalues --- 0.02075 0.02137 0.02142 0.02152 0.02178 Eigenvalues --- 0.02181 0.02209 0.02215 0.02219 0.02251 Eigenvalues --- 0.02298 0.02331 0.02417 0.02473 0.02529 Eigenvalues --- 0.02614 0.02698 0.03973 0.04218 0.04910 Eigenvalues --- 0.05536 0.06347 0.06460 0.06954 0.07412 Eigenvalues --- 0.07899 0.08420 0.09454 0.12265 0.13040 Eigenvalues --- 0.15529 0.15694 0.15900 0.15986 0.15998 Eigenvalues --- 0.16004 0.16005 0.16015 0.16102 0.16174 Eigenvalues --- 0.16342 0.16647 0.19151 0.22038 0.22416 Eigenvalues --- 0.22510 0.23032 0.23641 0.23796 0.23854 Eigenvalues --- 0.24113 0.24214 0.24335 0.24962 0.25008 Eigenvalues --- 0.25070 0.25127 0.25478 0.25863 0.26442 Eigenvalues --- 0.27805 0.28225 0.32222 0.32949 0.34385 Eigenvalues --- 0.34738 0.34904 0.34977 0.35197 0.35325 Eigenvalues --- 0.35372 0.35448 0.35475 0.35531 0.35758 Eigenvalues --- 0.35831 0.35901 0.36591 0.37235 0.39939 Eigenvalues --- 0.40193 0.41209 0.41773 0.42179 0.42476 Eigenvalues --- 0.43452 0.44753 0.44955 0.45655 0.46263 Eigenvalues --- 0.46613 0.46685 0.47127 0.47405 0.48734 Eigenvalues --- 0.49313 0.51034 0.51790 0.52365 0.52537 Eigenvalues --- 0.54119 0.54897 0.55417 0.56430 0.58215 Eigenvalues --- 0.60888 0.67933 1.27209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.14951723D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65819 -0.65819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025933 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 3.34483 -0.00000 -0.00001 -0.00001 -0.00002 3.34481 R2 3.18484 0.00000 -0.00001 0.00001 -0.00000 3.18484 R3 2.54188 0.00000 0.00001 0.00000 0.00001 2.54188 R4 2.58822 -0.00001 -0.00001 -0.00001 -0.00003 2.58819 R5 1.82621 0.00001 0.00000 0.00001 0.00001 1.82622 R6 2.65883 -0.00001 0.00000 -0.00002 -0.00002 2.65881 R7 2.56715 -0.00000 0.00000 -0.00001 -0.00001 2.56714 R8 2.49355 -0.00000 0.00001 -0.00000 0.00001 2.49356 R9 2.55190 -0.00000 0.00000 -0.00000 -0.00000 2.55190 R10 2.49410 0.00000 -0.00000 0.00000 0.00000 2.49410 R11 2.54402 0.00000 -0.00001 0.00000 -0.00001 2.54401 R12 2.72135 -0.00000 0.00001 -0.00000 0.00000 2.72135 R13 2.53313 0.00001 0.00001 0.00000 0.00001 2.53314 R14 2.52953 -0.00001 -0.00000 -0.00000 -0.00001 2.52953 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04149 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92406 0.00000 0.00002 0.00000 0.00002 2.92408 R19 2.05591 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00001 2.06518 R21 2.95604 0.00000 -0.00003 0.00002 -0.00000 2.95603 R22 2.78995 0.00000 -0.00000 -0.00000 -0.00001 2.78994 R23 2.64220 0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63710 -0.00000 -0.00000 -0.00001 -0.00001 2.63710 R25 2.62037 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63940 -0.00001 -0.00001 -0.00000 -0.00002 2.63938 R28 2.61077 -0.00000 0.00000 -0.00001 -0.00001 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 0.00000 2.05937 R30 2.58442 0.00000 0.00000 0.00000 0.00001 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05086 R33 2.65040 0.00000 0.00001 -0.00000 0.00001 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 -0.00000 -0.00000 -0.00001 2.77949 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 -0.00000 -0.00000 -0.00001 2.64858 R38 2.61824 -0.00000 0.00000 -0.00000 0.00000 2.61824 R39 2.04957 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70172 0.00000 0.00001 0.00000 0.00001 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00001 2.61671 R45 2.04949 0.00000 -0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55453 0.00000 0.00000 0.00000 0.00001 1.55454 A2 1.90510 -0.00000 -0.00002 -0.00000 -0.00002 1.90508 A3 1.78721 -0.00000 0.00000 -0.00000 0.00000 1.78721 A4 1.78543 -0.00000 0.00000 -0.00001 -0.00001 1.78543 A5 1.91601 0.00000 0.00000 0.00001 0.00001 1.91601 A6 2.11196 -0.00000 0.00001 -0.00000 0.00000 2.11197 A7 2.25441 -0.00000 -0.00001 -0.00001 -0.00001 2.25440 A8 1.95766 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01077 0.00000 -0.00000 0.00001 0.00000 2.01077 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00001 -0.00001 0.00000 2.12113 A12 1.92535 -0.00000 -0.00000 -0.00000 -0.00001 1.92534 A13 2.21661 -0.00000 0.00000 -0.00001 -0.00001 2.21660 A14 2.14123 0.00000 -0.00000 0.00001 0.00001 2.14124 A15 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 0.00000 -0.00001 0.00000 -0.00001 1.87833 A17 1.90951 -0.00000 -0.00000 -0.00000 -0.00001 1.90950 A18 1.92194 -0.00000 -0.00000 -0.00001 -0.00001 1.92192 A19 1.88411 0.00000 0.00001 0.00001 0.00002 1.88413 A20 1.91426 0.00000 -0.00000 0.00001 0.00000 1.91427 A21 1.83744 0.00000 -0.00000 0.00002 0.00002 1.83746 A22 1.95398 -0.00000 0.00000 -0.00001 -0.00001 1.95397 A23 1.95746 0.00000 -0.00002 0.00002 0.00000 1.95747 A24 1.93321 -0.00000 -0.00002 -0.00002 -0.00005 1.93317 A25 1.94210 -0.00000 -0.00004 -0.00001 -0.00005 1.94206 A26 1.84201 0.00000 0.00008 -0.00001 0.00008 1.84209 A27 2.09316 -0.00000 0.00000 -0.00001 -0.00001 2.09315 A28 2.12550 0.00000 0.00000 0.00000 0.00000 2.12550 A29 2.06308 0.00000 -0.00000 0.00001 0.00001 2.06309 A30 2.07541 -0.00000 0.00001 -0.00001 -0.00000 2.07541 A31 2.13760 0.00000 -0.00000 0.00001 0.00001 2.13761 A32 2.06845 -0.00000 -0.00000 -0.00001 -0.00001 2.06845 A33 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A34 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A35 2.12648 0.00000 0.00000 0.00000 0.00001 2.12649 A36 2.07119 -0.00000 -0.00001 -0.00001 -0.00002 2.07118 A37 2.06484 0.00000 0.00001 0.00001 0.00002 2.06486 A38 2.14547 -0.00000 0.00000 -0.00000 -0.00000 2.14547 A39 2.08783 0.00000 0.00001 0.00002 0.00003 2.08786 A40 2.05148 0.00000 0.00000 0.00001 0.00002 2.05150 A41 2.09323 0.00000 0.00001 0.00001 0.00001 2.09324 A42 2.13777 -0.00001 -0.00001 -0.00002 -0.00003 2.13774 A43 2.22917 0.00000 -0.00001 0.00000 -0.00000 2.22917 A44 2.04254 0.00000 0.00001 0.00000 0.00002 2.04256 A45 2.01142 -0.00000 -0.00001 -0.00001 -0.00002 2.01141 A46 1.96731 0.00000 -0.00000 0.00000 0.00000 1.96731 A47 2.19021 0.00000 0.00000 0.00001 0.00001 2.19023 A48 2.12439 -0.00000 0.00000 -0.00001 -0.00001 2.12438 A49 1.94849 -0.00000 0.00000 -0.00001 -0.00000 1.94848 A50 2.09945 0.00000 -0.00001 -0.00000 -0.00001 2.09945 A51 2.23522 0.00000 0.00000 0.00001 0.00001 2.23523 A52 1.99675 0.00000 -0.00001 0.00001 -0.00000 1.99675 A53 2.09774 -0.00000 -0.00000 -0.00001 -0.00001 2.09773 A54 2.18866 -0.00000 0.00001 0.00000 0.00001 2.18867 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 0.00000 0.00000 -0.00000 0.00000 2.08015 A57 2.08036 -0.00000 -0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 -0.00000 0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 -0.00000 0.00000 0.00000 2.09983 A63 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09683 -0.00000 -0.00000 -0.00000 -0.00000 2.09683 A65 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A66 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 0.00000 2.10590 A71 2.07842 -0.00000 0.00000 -0.00000 0.00000 2.07842 A72 2.09887 0.00000 -0.00000 0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14137 0.00000 0.00001 0.00001 0.00002 3.14139 D1 -0.00557 0.00000 -0.00007 0.00014 0.00007 -0.00550 D2 3.08235 0.00000 -0.00001 0.00010 0.00009 3.08243 D3 0.00047 -0.00000 0.00007 -0.00014 -0.00006 0.00040 D4 3.13547 -0.00000 0.00003 -0.00003 0.00000 3.13547 D5 -2.86649 0.00000 -0.00002 0.00007 0.00005 -2.86643 D6 -0.76472 -0.00000 -0.00005 0.00005 0.00000 -0.76472 D7 1.30218 0.00000 0.00004 0.00005 0.00010 1.30228 D8 0.00240 0.00000 -0.00003 0.00009 0.00006 0.00245 D9 3.13670 -0.00000 0.00000 -0.00000 0.00000 3.13670 D10 -0.00525 -0.00000 0.00001 -0.00007 -0.00006 -0.00531 D11 3.13725 -0.00000 0.00001 -0.00003 -0.00002 3.13723 D12 -0.00463 0.00000 -0.00003 0.00002 -0.00001 -0.00463 D13 -3.10694 0.00000 0.00000 0.00004 0.00004 -3.10690 D14 0.00136 -0.00000 0.00004 -0.00007 -0.00003 0.00133 D15 -3.13308 0.00000 0.00001 0.00002 0.00002 -3.13305 D16 0.00656 0.00000 0.00001 0.00003 0.00004 0.00660 D17 -3.13589 -0.00000 0.00001 -0.00001 0.00000 -3.13589 D18 3.10472 0.00000 -0.00002 0.00001 -0.00001 3.10471 D19 -0.03773 -0.00000 -0.00002 -0.00002 -0.00005 -0.03778 D20 1.78214 -0.00000 -0.00001 -0.00000 -0.00001 1.78212 D21 -0.33323 0.00000 -0.00000 0.00001 0.00001 -0.33322 D22 -2.41211 0.00000 0.00001 0.00000 0.00001 -2.41210 D23 -1.31177 -0.00000 0.00003 0.00001 0.00004 -1.31173 D24 2.85605 0.00000 0.00004 0.00003 0.00007 2.85612 D25 0.77717 0.00000 0.00005 0.00002 0.00007 0.77724 D26 0.00931 -0.00000 0.00004 -0.00010 -0.00005 0.00926 D27 -3.08091 -0.00000 -0.00001 -0.00006 -0.00007 -3.08098 D28 -0.00911 -0.00000 0.00001 -0.00001 0.00000 -0.00911 D29 -3.14106 0.00000 -0.00002 0.00003 0.00001 -3.14105 D30 1.14673 -0.00000 0.00002 0.00004 0.00006 1.14678 D31 -0.96866 0.00000 0.00003 0.00005 0.00008 -0.96858 D32 -3.01194 0.00000 -0.00003 0.00008 0.00004 -3.01189 D33 -3.04642 -0.00000 0.00001 0.00003 0.00004 -3.04639 D34 1.12138 0.00000 0.00002 0.00005 0.00006 1.12144 D35 -0.92190 0.00000 -0.00004 0.00007 0.00003 -0.92188 D36 -0.95702 -0.00000 0.00001 0.00004 0.00005 -0.95697 D37 -3.07240 0.00000 0.00002 0.00005 0.00007 -3.07233 D38 1.16750 0.00000 -0.00004 0.00008 0.00004 1.16754 D39 -0.04431 0.00000 -0.00009 0.00002 -0.00007 -0.04439 D40 -3.12714 0.00000 -0.00011 0.00002 -0.00008 -3.12722 D41 2.00074 0.00000 -0.00011 0.00002 -0.00009 2.00065 D42 -1.08209 0.00000 -0.00012 0.00002 -0.00010 -1.08218 D43 -2.17856 -0.00000 -0.00012 -0.00000 -0.00012 -2.17868 D44 1.02180 -0.00000 -0.00013 0.00000 -0.00013 1.02166 D45 0.09539 0.00000 0.00007 -0.00002 0.00005 0.09544 D46 -3.03487 0.00000 0.00004 -0.00001 0.00003 -3.03483 D47 -1.95774 -0.00000 0.00011 -0.00005 0.00006 -1.95767 D48 1.19520 -0.00000 0.00008 -0.00004 0.00004 1.19524 D49 2.22739 0.00000 0.00011 -0.00002 0.00010 2.22749 D50 -0.90286 0.00000 0.00008 -0.00001 0.00007 -0.90278 D51 -3.10757 -0.00000 -0.00003 -0.00000 -0.00003 -3.10761 D52 -0.03007 -0.00000 0.00000 -0.00003 -0.00003 -0.03010 D53 -0.02266 -0.00000 -0.00001 -0.00001 -0.00002 -0.02268 D54 3.05484 -0.00000 0.00001 -0.00004 -0.00002 3.05482 D55 0.05801 -0.00000 0.00006 -0.00005 0.00001 0.05802 D56 -3.12413 -0.00000 0.00003 0.00001 0.00004 -3.12409 D57 -3.02579 -0.00000 0.00005 -0.00005 -0.00000 -3.02579 D58 0.07525 -0.00000 0.00001 0.00002 0.00003 0.07528 D59 3.13922 -0.00000 -0.00002 -0.00001 -0.00003 3.13919 D60 -0.05992 0.00000 0.00002 -0.00000 0.00002 -0.05990 D61 0.05915 0.00000 -0.00004 0.00001 -0.00003 0.05912 D62 -3.13999 0.00000 -0.00001 0.00002 0.00002 -3.13997 D63 -3.10803 0.00000 0.00001 0.00001 0.00003 -3.10801 D64 0.09396 -0.00000 0.00001 -0.00000 0.00001 0.09396 D65 0.09192 -0.00000 -0.00002 0.00000 -0.00002 0.09190 D66 -2.98928 -0.00000 -0.00002 -0.00001 -0.00004 -2.98932 D67 -0.03949 0.00000 0.00002 0.00001 0.00003 -0.03946 D68 3.03875 0.00000 0.00002 0.00003 0.00005 3.03880 D69 3.05638 0.00000 -0.00005 0.00005 -0.00000 3.05638 D70 -0.04372 0.00000 -0.00002 -0.00002 -0.00003 -0.04375 D71 0.08475 0.00000 -0.00014 0.00007 -0.00007 0.08468 D72 -3.11506 -0.00000 -0.00008 0.00003 -0.00005 -3.11511 D73 -3.06802 0.00000 -0.00010 0.00006 -0.00005 -3.06806 D74 0.01537 -0.00000 -0.00004 0.00002 -0.00003 0.01534 D75 0.00478 0.00000 -0.00007 0.00011 0.00005 0.00483 D76 3.13615 0.00000 -0.00003 0.00008 0.00005 3.13619 D77 -3.12958 0.00000 -0.00002 -0.00000 -0.00002 -3.12960 D78 0.00178 -0.00000 0.00001 -0.00004 -0.00003 0.00176 D79 -3.08767 -0.00000 -0.00016 -0.00015 -0.00032 -3.08798 D80 0.05439 -0.00000 -0.00016 -0.00014 -0.00031 0.05408 D81 0.06470 -0.00000 -0.00020 -0.00011 -0.00031 0.06439 D82 -3.07643 0.00000 -0.00020 -0.00010 -0.00030 -3.07673 D83 -3.13877 0.00000 -0.00001 0.00000 -0.00000 -3.13877 D84 0.00757 0.00000 -0.00002 -0.00001 -0.00003 0.00754 D85 0.00236 -0.00000 -0.00001 -0.00001 -0.00001 0.00235 D86 -3.13448 -0.00000 -0.00002 -0.00002 -0.00004 -3.13452 D87 3.13905 -0.00000 0.00001 -0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00001 -0.00001 -0.00000 -0.00138 D89 -0.00209 0.00000 0.00000 0.00001 0.00001 -0.00208 D90 3.14067 0.00000 0.00000 0.00000 0.00001 3.14068 D91 -0.00085 0.00000 0.00000 0.00000 0.00001 -0.00084 D92 -3.14092 0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D93 3.13610 0.00000 0.00002 0.00001 0.00003 3.13613 D94 -0.00396 0.00000 0.00001 0.00001 0.00002 -0.00394 D95 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00001 0.00001 0.00001 3.13912 D98 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D102 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 -0.00000 0.00000 -0.00000 3.14072 D105 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001455 0.000006 NO RMS Displacement 0.000259 0.000004 NO Predicted change in Energy=-2.757352D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198868 5.352515 7.722992 2 9 0 -0.353138 7.413152 1.487398 3 9 0 2.966589 10.152361 4.811370 4 8 0 2.742760 5.923895 5.048033 5 1 0 1.796938 5.734357 4.989644 6 7 0 5.148974 6.095067 1.614838 7 7 0 4.904273 8.154354 2.517133 8 7 0 4.749855 7.200369 3.460354 9 7 0 1.889767 7.722694 8.747261 10 7 0 -0.115223 9.158153 15.936160 11 6 0 5.141968 7.441204 1.432305 12 6 0 4.893933 5.982696 2.904606 13 6 0 4.426413 7.547056 4.820140 14 6 0 2.929981 7.315426 5.138488 15 6 0 2.021675 8.094445 4.130996 16 6 0 1.198374 7.391199 3.246373 17 6 0 0.432472 8.101816 2.334673 18 6 0 0.407760 9.498250 2.323235 19 6 0 1.253095 10.183124 3.174735 20 6 0 2.054990 9.486301 4.036005 21 6 0 2.579182 7.838761 6.473681 22 6 0 2.214491 7.117872 7.595901 23 6 0 1.759279 5.500518 9.343251 24 6 0 1.640903 6.844514 9.726358 25 6 0 1.266465 7.318422 11.067474 26 6 0 1.061362 6.428842 12.130082 27 6 0 0.705816 6.897875 13.384371 28 6 0 0.550855 8.274422 13.592643 29 6 0 0.755723 9.173253 12.537116 30 6 0 1.110514 8.693805 11.287452 31 6 0 0.183516 8.762133 14.885401 32 1 0 5.323271 7.910976 0.474975 33 1 0 4.805795 5.068033 3.472672 34 1 0 1.178521 6.308503 3.205913 35 1 0 -0.319450 9.997013 1.682915 36 1 0 2.596141 8.916386 6.601114 37 1 0 1.599255 4.618037 9.947921 38 1 0 1.181329 5.359945 11.990800 39 1 0 0.548885 6.204917 14.203562 40 1 0 0.635408 10.238435 12.701878 41 1 0 1.270521 9.380685 10.464049 42 1 0 4.681386 8.595095 4.962362 43 1 0 5.015511 6.929120 5.502368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045679 0.000000 3 F 5.666168 5.438073 0.000000 4 O 2.788852 4.947787 4.240994 0.000000 5 H 2.789004 4.439246 4.573689 0.966392 0.000000 6 N 6.823786 5.659225 5.607340 4.195950 4.770280 7 N 6.501575 5.408336 3.606962 4.006562 4.650293 8 N 5.300206 5.475251 3.703990 2.859815 3.634232 9 N 2.600465 7.604738 4.749112 4.200900 4.252269 10 N 9.343127 14.555698 11.586499 11.712377 11.627767 11 C 7.252392 5.495454 4.847755 4.596946 5.172737 12 C 5.556739 5.620181 4.973582 3.037315 3.741715 13 C 4.266675 5.828311 2.986433 2.349739 3.198242 14 C 3.326741 4.911097 2.855967 1.406980 1.950826 15 C 4.522390 3.618357 2.364485 2.464185 2.521468 16 C 5.019695 2.345562 3.633155 2.789998 2.478386 17 C 6.301808 1.345108 4.093960 4.176493 3.809921 18 C 7.039358 2.371755 3.628537 5.064856 4.817307 19 C 6.701933 3.619370 2.369721 4.885630 4.835410 20 C 5.541007 4.073379 1.369613 3.766691 3.879833 21 C 2.808351 5.800229 2.875084 2.392894 2.691243 22 C 1.769995 6.632775 4.186572 2.862914 2.980108 23 C 1.685343 8.356727 6.605693 4.426666 4.360045 24 C 2.559465 8.495882 6.070948 4.893705 4.867572 25 C 3.989953 9.716477 7.075342 6.352780 6.303228 26 C 4.677055 10.781298 8.429593 7.296402 7.211744 27 C 6.055457 11.955118 9.444529 8.636684 8.544927 28 C 6.760643 12.169468 9.299096 9.129063 9.056283 29 C 6.313200 11.243833 8.095291 8.401964 8.359096 30 C 5.005408 9.991167 6.892898 7.019044 6.992275 31 C 8.184573 13.476432 10.543449 10.553631 10.473613 32 H 8.297069 5.787439 5.420524 5.614302 6.128208 33 H 4.994218 6.004622 5.570026 2.733199 3.434881 34 H 4.728533 2.553335 4.533203 2.447075 1.973266 35 H 8.024700 2.591466 4.539759 6.106672 5.795152 36 H 3.757341 6.091637 2.206366 3.374694 3.655253 37 H 2.418534 9.121675 7.673494 5.198247 5.086233 38 H 4.387440 10.811647 8.814683 7.138496 7.038136 39 H 6.741426 12.805245 10.470954 9.418905 9.309960 40 H 7.148841 11.607067 8.228119 9.035349 9.006355 41 H 4.959977 9.332080 5.951883 6.591670 6.598632 42 H 4.929330 6.230473 2.321295 3.301654 4.062587 43 H 3.917950 6.721359 3.881346 2.526320 3.471248 6 7 8 9 10 6 N 0.000000 7 N 2.261565 0.000000 8 N 2.187903 1.350407 0.000000 9 N 8.008936 6.934556 6.033599 0.000000 10 N 15.562600 14.362215 13.533205 7.600052 0.000000 11 C 1.358474 1.319823 2.079600 8.010283 15.522492 12 C 1.319536 2.205979 1.346233 6.796265 14.317701 13 C 3.592259 2.429198 1.440078 4.678429 12.115609 14 C 4.339276 3.387201 2.478167 3.777718 11.369196 15 C 4.484258 3.304166 2.948237 4.633087 12.044073 16 C 4.466442 3.853294 3.563035 5.554069 12.879377 17 C 5.175963 4.475830 4.551875 6.587012 13.653434 18 C 5.878996 4.697050 5.042528 6.827669 13.627212 19 C 5.858615 4.228410 4.604969 6.124713 12.875434 20 C 5.189919 3.492774 3.580385 5.033243 12.100875 21 C 5.766511 4.599991 3.768223 2.378641 9.926687 22 C 6.740210 5.839786 4.851559 1.340480 8.896642 23 C 8.460017 7.970553 6.814801 2.304408 7.769073 24 C 8.869329 8.021109 7.003929 1.338568 6.855548 25 C 10.291880 9.329564 8.367569 2.436253 5.384958 26 C 11.286733 10.495435 9.453276 3.715345 4.829049 27 C 12.605874 11.717621 10.720628 4.856424 3.506364 28 C 13.013843 11.900991 11.020366 5.057155 2.591661 29 C 12.168486 10.892598 10.111032 4.213452 3.508885 30 C 10.799170 9.570900 8.760058 2.828934 4.829961 31 C 14.417935 13.252509 12.402510 6.455113 1.161969 32 H 2.151091 2.098857 3.121899 8.958522 16.437180 33 H 2.150377 3.232357 2.133106 6.585722 14.010140 34 H 4.282706 4.214595 3.689796 5.763016 13.109289 35 H 6.718146 5.601660 6.056267 7.743265 14.279368 36 H 6.272141 4.752585 4.177029 2.555350 9.723838 37 H 9.177276 8.868219 7.660500 3.341389 7.707859 38 H 11.132978 10.555539 9.428152 4.074925 5.627903 39 H 13.403315 12.623087 11.578238 5.820037 3.487770 40 H 12.667369 11.238133 10.562400 4.851944 3.491565 41 H 10.205206 8.823917 8.118576 2.465717 5.649230 42 H 4.204128 2.494610 2.050847 4.783271 11.989526 43 H 3.978234 3.228808 2.077010 4.574862 11.838793 11 12 13 14 15 11 C 0.000000 12 C 2.087208 0.000000 13 C 3.464195 2.516956 0.000000 14 C 4.317927 3.259372 1.547355 0.000000 15 C 4.176827 3.770064 2.560726 1.564266 0.000000 16 C 4.341114 3.969615 3.594617 2.565990 1.398191 17 C 4.840458 4.971934 4.736757 3.836318 2.398416 18 C 5.238122 5.729124 5.117741 4.364856 2.800606 19 C 5.067300 5.565274 4.441414 3.859010 2.422340 20 C 4.526711 4.649184 3.162149 2.587232 1.395491 21 C 5.669338 4.641265 2.496307 1.476374 2.421644 22 C 6.831147 5.520533 3.575143 2.567067 3.605057 23 C 8.819972 7.177374 5.635641 4.726993 5.827942 24 C 9.022462 7.606657 5.685386 4.788741 5.745902 25 C 10.386100 9.031893 7.004765 6.157935 7.020490 26 C 11.494288 9.999853 8.124607 7.291102 8.226896 27 C 12.760350 11.322692 9.360039 8.550781 9.422749 28 C 13.024838 11.762163 9.617995 8.834742 9.576976 29 C 12.064658 10.958544 8.698862 7.932126 8.569090 30 C 10.721267 9.588352 7.357741 6.558975 7.239082 31 C 14.398503 13.170146 10.990362 10.229288 10.930775 32 H 1.081683 3.131406 4.451657 5.275497 4.929573 33 H 3.147706 1.080313 2.846956 3.368145 4.164599 34 H 4.487495 3.741821 3.832564 2.795774 2.180890 35 H 6.035069 6.692282 6.194165 5.448916 3.885065 36 H 5.947603 5.248863 2.897728 2.194037 2.665910 37 H 9.645559 7.894649 6.547222 5.672512 6.789733 38 H 11.467350 9.835150 8.168990 7.337294 8.364221 39 H 13.628273 12.107652 10.241346 9.438137 10.353551 40 H 12.455395 11.499256 9.150794 8.426976 8.943067 41 H 10.016091 9.045475 6.721277 5.948168 6.505859 42 H 3.742312 3.332291 1.087945 2.176234 2.831234 43 H 4.104099 2.767466 1.092848 2.151994 3.493093 16 17 18 19 20 16 C 0.000000 17 C 1.386643 0.000000 18 C 2.432472 1.396700 0.000000 19 C 2.793380 2.389764 1.381556 0.000000 20 C 2.397240 2.728350 2.376361 1.367620 0.000000 21 C 3.538709 4.670005 4.969425 4.258824 2.988549 22 C 4.474997 5.641299 6.060650 5.465048 4.278756 23 C 6.407902 7.592583 8.190793 7.761031 6.643851 24 C 6.518045 7.594612 7.960477 7.363456 6.287338 25 C 7.821736 8.807443 9.052665 8.396548 7.400204 26 C 8.936733 9.957127 10.296734 9.712344 8.709158 27 C 10.161938 11.118454 11.366597 10.739135 9.793475 28 C 10.404070 11.259916 11.336569 10.614570 9.749893 29 C 9.470458 10.263640 10.224973 9.429814 8.605520 30 C 8.146378 8.997914 9.027635 8.249520 7.355513 31 C 11.763349 12.570551 12.585713 11.844952 11.033414 32 H 4.996558 5.235916 5.486142 5.386808 5.083723 33 H 4.296719 5.442870 6.347499 6.234951 5.235013 34 H 1.083634 2.128760 3.398188 3.875464 3.399360 35 H 3.396831 2.140549 1.089774 2.175560 3.381690 36 H 3.941349 4.852577 4.840230 3.892103 2.682803 37 H 7.263738 8.453381 9.130826 8.773031 7.671926 38 H 8.977266 10.065756 10.544468 10.049438 9.003825 39 H 11.040340 12.020079 12.329158 11.745513 10.789581 40 H 9.890919 10.587033 10.407495 9.547306 8.813528 41 H 7.487196 8.271916 8.187248 7.333369 6.476596 42 H 4.065139 5.020094 5.103388 4.179788 2.924097 43 H 4.457978 5.693308 6.159439 5.492012 4.177808 21 22 23 24 25 21 C 0.000000 22 C 1.382772 0.000000 23 C 3.791313 2.424105 0.000000 24 C 3.528287 2.223191 1.402536 0.000000 25 C 4.805925 3.604274 2.553543 1.470844 0.000000 26 C 6.023830 4.728982 3.019156 2.507297 1.400913 27 C 7.221662 5.985891 4.403753 3.776015 2.420578 28 C 7.415089 6.329788 5.216529 4.263919 2.793299 29 C 6.470790 5.546909 4.969596 3.755919 2.420972 30 C 5.104947 4.162918 3.794456 2.477541 1.401568 31 C 8.794821 7.743724 6.620920 5.693589 4.222990 32 H 6.596947 7.810320 9.856909 10.014253 11.358249 33 H 4.651966 5.283721 6.628121 7.230561 8.675950 34 H 3.870640 4.582609 6.217478 6.558759 7.926652 35 H 6.000963 7.047957 9.122517 8.858793 9.887361 36 H 1.085266 2.090433 4.459574 3.869404 4.926449 37 H 4.837734 3.487076 1.081669 2.237862 2.942146 38 H 6.207829 4.844882 2.713541 2.746425 2.166890 39 H 8.157366 6.875240 5.058049 4.652627 3.404389 40 H 6.951772 6.188895 5.915346 4.624223 3.405288 41 H 4.473607 3.773284 4.068264 2.667121 2.148737 42 H 2.697293 3.899139 6.107970 5.916480 7.110835 43 H 2.776075 3.502031 5.234150 5.407146 6.721406 26 27 28 29 30 26 C 0.000000 27 C 1.385513 0.000000 28 C 2.409537 1.400811 0.000000 29 C 2.791216 2.428513 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384704 0.000000 31 C 3.715729 2.449764 1.429693 2.451710 3.716077 32 H 12.498084 13.747718 13.963569 12.959594 11.630555 33 H 9.530127 10.881173 11.436750 10.743373 9.374013 34 H 8.925750 10.206460 10.589758 9.770205 8.426481 35 H 11.125726 12.148246 12.065089 10.938384 9.797463 36 H 6.254032 7.325318 7.312783 6.220068 4.921219 37 H 2.886203 4.219607 5.268045 5.307115 4.317997 38 H 1.084589 2.129174 3.384904 3.875684 3.407982 39 H 2.147579 1.084386 2.157795 3.410403 3.874750 40 H 3.875743 3.410291 2.158230 1.084543 2.147605 41 H 3.395997 3.874470 3.395562 2.146079 1.084159 42 H 8.317058 9.466570 9.573185 8.551141 7.264134 43 H 7.733833 8.983341 9.337855 8.524647 7.199328 31 32 33 34 35 31 C 0.000000 32 H 15.323248 0.000000 33 H 12.855435 4.163688 0.000000 34 H 11.975841 5.215831 3.842791 0.000000 35 H 13.269646 6.136039 7.332545 4.262458 0.000000 36 H 8.629830 6.780683 5.429507 4.509777 5.818686 37 H 6.599739 10.698059 7.239699 6.963431 10.046150 38 H 4.577033 12.501107 9.261775 8.835951 11.402071 39 H 2.671657 14.634873 11.600249 11.016146 13.111087 40 H 2.674218 13.300011 11.371166 10.291390 11.062892 41 H 4.594838 10.879633 8.942957 7.882088 8.945176 42 H 10.896121 4.584394 3.830773 4.536925 6.142354 43 H 10.712115 5.131611 2.761756 4.514573 7.243066 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610498 2.213243 0.000000 39 H 8.327097 4.661753 2.451587 0.000000 40 H 6.543058 6.332626 4.960174 4.304858 0.000000 41 H 4.110366 4.801799 4.301776 4.958853 2.479311 42 H 2.671514 7.083243 8.492087 10.401457 8.886542 43 H 3.318105 6.064228 7.698248 9.807446 9.053718 41 42 43 41 H 0.000000 42 H 6.520714 0.000000 43 H 6.682320 1.782896 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167479 0.0585075 0.0554121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5685948581 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000358 -0.000207 0.000114 Rot= 1.000000 0.000004 -0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 992 466. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2126 407. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 6 cycles NFock= 6 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 -0.000000119 0.000001085 -0.000003949 2 9 -0.000002243 -0.000000639 0.000001754 3 9 -0.000002248 0.000001533 -0.000001058 4 8 0.000003527 0.000006098 -0.000000016 5 1 -0.000003273 -0.000001396 0.000000140 6 7 -0.000005286 0.000001316 0.000000009 7 7 -0.000000373 0.000002200 0.000002715 8 7 -0.000003129 0.000002877 -0.000000618 9 7 -0.000002043 0.000001254 0.000005862 10 7 0.000001762 0.000000049 -0.000001090 11 6 0.000000255 -0.000006058 0.000000687 12 6 0.000003971 -0.000000111 -0.000002112 13 6 0.000002067 0.000003812 -0.000004546 14 6 0.000000133 -0.000013005 0.000003063 15 6 -0.000005541 0.000009023 -0.000006522 16 6 -0.000001347 -0.000005226 0.000002978 17 6 0.000000665 0.000000358 0.000001501 18 6 -0.000002461 -0.000001532 -0.000000470 19 6 -0.000003562 -0.000002684 -0.000003043 20 6 0.000001164 -0.000003300 0.000003934 21 6 0.000000519 0.000003964 0.000003574 22 6 0.000002449 -0.000004413 -0.000003603 23 6 0.000001546 -0.000000807 0.000006375 24 6 0.000001568 0.000001998 -0.000006766 25 6 0.000001402 -0.000001477 0.000000600 26 6 0.000000848 0.000002116 0.000003425 27 6 0.000002826 -0.000001157 -0.000003169 28 6 0.000000679 0.000002195 0.000001445 29 6 0.000001618 -0.000001949 -0.000001209 30 6 0.000000106 0.000002866 0.000001646 31 6 0.000002448 0.000001066 0.000001682 32 1 -0.000002069 0.000000422 -0.000000402 33 1 0.000000149 -0.000000761 -0.000001601 34 1 0.000000175 -0.000000939 -0.000001600 35 1 -0.000000903 -0.000000427 0.000000172 36 1 -0.000000067 -0.000000709 -0.000000042 37 1 0.000001781 0.000000752 0.000000866 38 1 0.000002243 -0.000000248 0.000000093 39 1 0.000002203 0.000000379 0.000001177 40 1 0.000000557 0.000001025 0.000000298 41 1 0.000000537 -0.000000041 -0.000000166 42 1 -0.000002234 0.000000732 -0.000000664 43 1 -0.000000301 -0.000000238 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013005 RMS 0.000002806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006443 RMS 0.000001249 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= -2.74D-09 DEPred=-2.76D-09 R= 9.93D-01 Trust test= 9.93D-01 RLast= 7.82D-04 DXMaxT set to 1.26D-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 0.00245 0.00311 0.00600 0.01132 Eigenvalues --- 0.01216 0.01516 0.01555 0.01725 0.01797 Eigenvalues --- 0.01819 0.01871 0.02020 0.02045 0.02074 Eigenvalues --- 0.02076 0.02134 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02209 0.02215 0.02216 0.02272 Eigenvalues --- 0.02324 0.02330 0.02421 0.02480 0.02533 Eigenvalues --- 0.02585 0.03087 0.04142 0.04457 0.05014 Eigenvalues --- 0.05525 0.06226 0.06487 0.07054 0.07308 Eigenvalues --- 0.07594 0.08420 0.09498 0.11896 0.12788 Eigenvalues --- 0.15302 0.15737 0.15912 0.15984 0.15993 Eigenvalues --- 0.16002 0.16005 0.16015 0.16038 0.16103 Eigenvalues --- 0.16280 0.16569 0.19199 0.21550 0.22044 Eigenvalues --- 0.22515 0.23003 0.23503 0.23664 0.23849 Eigenvalues --- 0.23987 0.24153 0.24401 0.24931 0.25018 Eigenvalues --- 0.25050 0.25146 0.25495 0.25870 0.26339 Eigenvalues --- 0.27939 0.28299 0.32337 0.32762 0.34376 Eigenvalues --- 0.34712 0.34920 0.34968 0.35213 0.35322 Eigenvalues --- 0.35372 0.35408 0.35450 0.35534 0.35762 Eigenvalues --- 0.35840 0.35883 0.36641 0.37562 0.39963 Eigenvalues --- 0.40775 0.40892 0.41332 0.41820 0.42480 Eigenvalues --- 0.43335 0.44402 0.44826 0.45595 0.46367 Eigenvalues --- 0.46517 0.46695 0.46966 0.47591 0.49016 Eigenvalues --- 0.49319 0.51200 0.51621 0.52360 0.52848 Eigenvalues --- 0.54214 0.54896 0.55486 0.56008 0.57585 Eigenvalues --- 0.60966 0.67938 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=-1.23214465D-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=T Rises=F RFO-DIIS coefs: 0.74536 0.25464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009148 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 3.34481 -0.00000 0.00001 -0.00001 -0.00001 3.34480 R2 3.18484 0.00000 0.00000 0.00001 0.00001 3.18485 R3 2.54188 -0.00000 -0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00001 -0.00002 -0.00001 2.58818 R5 1.82622 0.00000 -0.00000 0.00001 0.00001 1.82622 R6 2.65881 -0.00001 0.00000 -0.00003 -0.00002 2.65879 R7 2.56714 -0.00000 0.00000 -0.00001 -0.00001 2.56714 R8 2.49356 -0.00000 -0.00000 0.00000 -0.00000 2.49356 R9 2.55190 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49410 0.00000 -0.00000 0.00000 0.00000 2.49411 R11 2.54401 0.00000 0.00000 0.00000 0.00000 2.54401 R12 2.72135 -0.00000 -0.00000 -0.00000 -0.00000 2.72135 R13 2.53314 0.00000 -0.00000 0.00001 0.00001 2.53315 R14 2.52953 -0.00000 0.00000 -0.00001 -0.00001 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 -0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92408 0.00000 -0.00001 0.00002 0.00001 2.92409 R19 2.05592 -0.00000 -0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 -0.00000 0.00000 0.00000 2.06519 R21 2.95603 0.00001 0.00000 0.00002 0.00003 2.95606 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63710 -0.00000 0.00000 -0.00001 -0.00001 2.63709 R25 2.62038 0.00000 -0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00001 -0.00001 2.63937 R28 2.61076 -0.00000 0.00000 -0.00001 -0.00001 2.61076 R29 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 -0.00000 0.00001 0.00001 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 0.00000 2.61306 R32 2.05086 -0.00000 -0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 -0.00000 0.00000 -0.00000 2.04406 R35 2.77949 0.00000 0.00000 -0.00000 -0.00000 2.77949 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61824 -0.00000 -0.00000 -0.00000 -0.00000 2.61824 R39 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 -0.00000 0.00000 2.64715 R41 2.04919 0.00000 -0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 -0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 -0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 -0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 -0.00000 0.00000 0.00000 1.55454 A2 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A3 1.78721 -0.00000 -0.00000 -0.00000 -0.00000 1.78720 A4 1.78543 -0.00000 0.00000 -0.00001 -0.00000 1.78542 A5 1.91601 0.00000 -0.00000 0.00001 0.00000 1.91602 A6 2.11197 -0.00000 -0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 -0.00001 -0.00000 2.25439 A8 1.95765 -0.00000 0.00000 -0.00001 -0.00001 1.95765 A9 2.01077 0.00000 -0.00000 0.00001 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 0.00000 2.15126 A11 2.12113 -0.00000 -0.00000 -0.00000 -0.00000 2.12113 A12 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21660 -0.00000 0.00000 -0.00001 -0.00001 2.21659 A14 2.14124 0.00000 -0.00000 0.00001 0.00001 2.14125 A15 1.95567 0.00000 -0.00000 0.00000 0.00000 1.95567 A16 1.87833 0.00000 0.00000 0.00000 0.00001 1.87834 A17 1.90950 -0.00000 0.00000 -0.00001 -0.00001 1.90949 A18 1.92192 -0.00000 0.00000 -0.00001 -0.00001 1.92192 A19 1.88413 -0.00000 -0.00001 0.00001 0.00000 1.88413 A20 1.91427 0.00000 -0.00000 0.00001 0.00001 1.91427 A21 1.83746 0.00000 -0.00000 0.00001 0.00001 1.83747 A22 1.95397 -0.00000 0.00000 -0.00001 -0.00001 1.95397 A23 1.95747 -0.00000 -0.00000 0.00001 0.00001 1.95748 A24 1.93317 -0.00000 0.00001 -0.00004 -0.00002 1.93314 A25 1.94206 -0.00000 0.00001 -0.00002 -0.00001 1.94204 A26 1.84209 0.00000 -0.00002 0.00004 0.00002 1.84211 A27 2.09315 -0.00000 0.00000 -0.00002 -0.00002 2.09313 A28 2.12550 0.00000 -0.00000 0.00001 0.00001 2.12551 A29 2.06309 0.00000 -0.00000 0.00001 0.00001 2.06310 A30 2.07541 -0.00000 0.00000 -0.00001 -0.00001 2.07540 A31 2.13761 0.00000 -0.00000 0.00001 0.00001 2.13762 A32 2.06845 -0.00000 0.00000 -0.00001 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 0.00000 2.06504 A34 2.09023 -0.00000 0.00000 -0.00001 -0.00001 2.09022 A35 2.12649 0.00000 -0.00000 0.00001 0.00001 2.12650 A36 2.07118 -0.00000 0.00000 -0.00001 -0.00001 2.07117 A37 2.06486 0.00000 -0.00001 0.00002 0.00001 2.06487 A38 2.14547 -0.00000 0.00000 -0.00001 -0.00000 2.14547 A39 2.08786 0.00000 -0.00001 0.00002 0.00002 2.08787 A40 2.05150 0.00000 -0.00000 0.00002 0.00002 2.05151 A41 2.09324 -0.00000 -0.00000 0.00000 0.00000 2.09324 A42 2.13774 -0.00000 0.00001 -0.00002 -0.00002 2.13772 A43 2.22917 -0.00000 0.00000 -0.00001 -0.00001 2.22916 A44 2.04256 0.00000 -0.00000 0.00001 0.00001 2.04257 A45 2.01141 0.00000 0.00000 -0.00001 -0.00000 2.01140 A46 1.96731 0.00000 -0.00000 0.00000 0.00000 1.96731 A47 2.19023 0.00000 -0.00000 0.00001 0.00001 2.19023 A48 2.12438 -0.00000 0.00000 -0.00001 -0.00001 2.12437 A49 1.94848 -0.00000 0.00000 -0.00001 -0.00001 1.94848 A50 2.09945 0.00000 0.00000 0.00000 0.00001 2.09945 A51 2.23523 0.00000 -0.00000 0.00000 0.00000 2.23523 A52 1.99675 0.00000 0.00000 0.00001 0.00001 1.99675 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18867 -0.00000 -0.00000 -0.00000 -0.00001 2.18866 A55 2.12267 -0.00000 -0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 -0.00000 0.00000 0.00000 2.08016 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 -0.00000 0.00000 0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00001 -0.00001 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 -0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 -0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09683 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 -0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 -0.00000 -0.00000 -0.00000 2.10590 A71 2.07842 -0.00000 -0.00000 -0.00000 -0.00000 2.07842 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 A74 3.14139 -0.00000 -0.00001 -0.00001 -0.00001 3.14138 D1 -0.00550 -0.00000 -0.00002 -0.00001 -0.00003 -0.00553 D2 3.08243 -0.00000 -0.00002 0.00001 -0.00001 3.08242 D3 0.00040 0.00000 0.00002 0.00001 0.00003 0.00043 D4 3.13547 0.00000 -0.00000 0.00000 0.00000 3.13547 D5 -2.86643 0.00000 -0.00001 0.00001 -0.00000 -2.86644 D6 -0.76472 -0.00000 -0.00000 -0.00003 -0.00003 -0.76475 D7 1.30228 0.00000 -0.00002 0.00002 -0.00000 1.30228 D8 0.00245 -0.00000 -0.00001 -0.00002 -0.00003 0.00242 D9 3.13670 -0.00000 -0.00000 -0.00001 -0.00001 3.13668 D10 -0.00531 0.00000 0.00001 0.00003 0.00005 -0.00526 D11 3.13723 0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00463 0.00000 0.00000 0.00002 0.00003 -0.00461 D13 -3.10690 0.00000 -0.00001 0.00003 0.00002 -3.10687 D14 0.00133 0.00000 0.00001 -0.00000 0.00000 0.00134 D15 -3.13305 -0.00000 -0.00001 -0.00001 -0.00001 -3.13307 D16 0.00660 -0.00000 -0.00001 -0.00004 -0.00005 0.00656 D17 -3.13589 -0.00000 -0.00000 -0.00000 -0.00000 -3.13589 D18 3.10471 -0.00000 0.00000 -0.00005 -0.00005 3.10467 D19 -0.03778 0.00000 0.00001 -0.00001 -0.00000 -0.03778 D20 1.78212 0.00000 0.00000 0.00002 0.00003 1.78215 D21 -0.33322 0.00000 -0.00000 0.00003 0.00003 -0.33318 D22 -2.41210 0.00000 -0.00000 0.00003 0.00002 -2.41207 D23 -1.31173 0.00000 -0.00001 0.00004 0.00003 -1.31170 D24 2.85612 0.00000 -0.00002 0.00005 0.00003 2.85615 D25 0.77724 -0.00000 -0.00002 0.00004 0.00002 0.77726 D26 0.00926 0.00000 0.00001 0.00001 0.00002 0.00928 D27 -3.08098 0.00000 0.00002 -0.00001 0.00001 -3.08097 D28 -0.00911 0.00000 -0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D30 1.14678 -0.00000 -0.00001 -0.00006 -0.00008 1.14670 D31 -0.96858 -0.00000 -0.00002 -0.00004 -0.00006 -0.96864 D32 -3.01189 -0.00000 -0.00001 -0.00005 -0.00006 -3.01196 D33 -3.04639 -0.00000 -0.00001 -0.00006 -0.00007 -3.04646 D34 1.12144 0.00000 -0.00002 -0.00004 -0.00006 1.12138 D35 -0.92188 -0.00000 -0.00001 -0.00005 -0.00006 -0.92194 D36 -0.95697 -0.00000 -0.00001 -0.00005 -0.00007 -0.95704 D37 -3.07233 0.00000 -0.00002 -0.00003 -0.00005 -3.07238 D38 1.16754 0.00000 -0.00001 -0.00004 -0.00005 1.16748 D39 -0.04439 -0.00000 0.00002 -0.00004 -0.00002 -0.04441 D40 -3.12722 -0.00000 0.00002 -0.00004 -0.00002 -3.12724 D41 2.00065 -0.00000 0.00002 -0.00005 -0.00003 2.00062 D42 -1.08218 -0.00000 0.00002 -0.00005 -0.00003 -1.08221 D43 -2.17868 -0.00000 0.00003 -0.00008 -0.00005 -2.17873 D44 1.02166 -0.00000 0.00003 -0.00007 -0.00004 1.02162 D45 0.09544 -0.00000 -0.00001 -0.00000 -0.00001 0.09542 D46 -3.03483 -0.00000 -0.00001 -0.00001 -0.00001 -3.03485 D47 -1.95767 -0.00000 -0.00002 -0.00001 -0.00003 -1.95770 D48 1.19524 -0.00000 -0.00001 -0.00001 -0.00003 1.19521 D49 2.22749 -0.00000 -0.00002 0.00002 -0.00000 2.22749 D50 -0.90278 -0.00000 -0.00002 0.00002 -0.00000 -0.90279 D51 -3.10761 0.00000 0.00001 -0.00000 0.00001 -3.10760 D52 -0.03010 -0.00000 0.00001 -0.00003 -0.00002 -0.03012 D53 -0.02268 0.00000 0.00001 -0.00000 0.00000 -0.02268 D54 3.05482 -0.00000 0.00001 -0.00003 -0.00003 3.05479 D55 0.05802 -0.00000 -0.00000 -0.00003 -0.00003 0.05799 D56 -3.12409 -0.00000 -0.00001 -0.00001 -0.00002 -3.12411 D57 -3.02579 -0.00000 0.00000 -0.00002 -0.00002 -3.02581 D58 0.07528 -0.00000 -0.00001 -0.00000 -0.00001 0.07527 D59 3.13919 0.00000 0.00001 -0.00000 0.00000 3.13920 D60 -0.05990 0.00000 -0.00000 0.00002 0.00001 -0.05989 D61 0.05912 0.00000 0.00001 0.00002 0.00003 0.05916 D62 -3.13997 0.00000 -0.00000 0.00004 0.00004 -3.13993 D63 -3.10801 -0.00000 -0.00001 -0.00000 -0.00001 -3.10802 D64 0.09396 -0.00000 -0.00000 -0.00002 -0.00002 0.09394 D65 0.09190 -0.00000 0.00000 -0.00002 -0.00002 0.09188 D66 -2.98932 -0.00000 0.00001 -0.00004 -0.00003 -2.98935 D67 -0.03946 0.00000 -0.00001 0.00002 0.00001 -0.03945 D68 3.03880 0.00000 -0.00001 0.00003 0.00002 3.03882 D69 3.05638 0.00000 0.00000 0.00002 0.00002 3.05640 D70 -0.04375 0.00000 0.00001 -0.00000 0.00001 -0.04375 D71 0.08468 -0.00000 0.00002 -0.00003 -0.00002 0.08466 D72 -3.11511 0.00000 0.00001 -0.00001 0.00000 -3.11511 D73 -3.06806 -0.00000 0.00001 -0.00003 -0.00002 -3.06808 D74 0.01534 0.00000 0.00001 -0.00001 -0.00000 0.01534 D75 0.00483 -0.00000 -0.00001 -0.00001 -0.00002 0.00481 D76 3.13619 -0.00000 -0.00001 -0.00001 -0.00002 3.13617 D77 -3.12960 -0.00000 0.00001 0.00000 0.00001 -3.12960 D78 0.00176 0.00000 0.00001 0.00000 0.00001 0.00177 D79 -3.08798 0.00000 0.00008 0.00004 0.00012 -3.08787 D80 0.05408 0.00000 0.00008 0.00004 0.00012 0.05420 D81 0.06439 -0.00000 0.00008 0.00003 0.00011 0.06450 D82 -3.07673 -0.00000 0.00008 0.00003 0.00011 -3.07662 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00754 0.00000 0.00001 0.00000 0.00001 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 0.00000 0.00235 D86 -3.13452 0.00000 0.00001 0.00000 0.00001 -3.13451 D87 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D90 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 -0.00001 -0.00000 -0.00001 3.13612 D94 -0.00394 -0.00000 -0.00001 0.00000 -0.00001 -0.00395 D95 -0.00096 0.00000 -0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00031 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.106890D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198775 5.352533 7.722960 2 9 0 -0.353045 7.413191 1.487292 3 9 0 2.966499 10.152433 4.811427 4 8 0 2.742719 5.923944 5.048013 5 1 0 1.796891 5.734414 4.989628 6 7 0 5.148934 6.094944 1.614917 7 7 0 4.904289 8.154282 2.517116 8 7 0 4.749848 7.200346 3.460380 9 7 0 1.889757 7.722706 8.747271 10 7 0 -0.115174 9.158102 15.936197 11 6 0 5.141967 7.441069 1.432323 12 6 0 4.893926 5.982642 2.904698 13 6 0 4.426387 7.547100 4.820142 14 6 0 2.929951 7.315461 5.138492 15 6 0 2.021663 8.094501 4.130980 16 6 0 1.198408 7.391244 3.246322 17 6 0 0.432529 8.101858 2.334600 18 6 0 0.407803 9.498289 2.323159 19 6 0 1.253092 10.183161 3.174703 20 6 0 2.054965 9.486354 4.036011 21 6 0 2.579169 7.838788 6.473692 22 6 0 2.214464 7.117887 7.595900 23 6 0 1.759230 5.500523 9.343237 24 6 0 1.640884 6.844518 9.726355 25 6 0 1.266467 7.318415 11.067479 26 6 0 1.061489 6.428834 12.130110 27 6 0 0.705958 6.897855 13.384406 28 6 0 0.550888 8.274392 13.592668 29 6 0 0.755633 9.173222 12.537118 30 6 0 1.110411 8.693789 11.287445 31 6 0 0.183563 8.762092 14.885435 32 1 0 5.323270 7.910793 0.474969 33 1 0 4.805776 5.068002 3.472801 34 1 0 1.178588 6.308548 3.205832 35 1 0 -0.319367 9.997057 1.682799 36 1 0 2.596151 8.916410 6.601148 37 1 0 1.599186 4.618040 9.947900 38 1 0 1.181551 5.359945 11.990835 39 1 0 0.549126 6.204896 14.203617 40 1 0 0.635232 10.238396 12.701872 41 1 0 1.270324 9.380670 10.464024 42 1 0 4.681335 8.595152 4.962317 43 1 0 5.015492 6.929202 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045683 0.000000 3 F 5.666168 5.438077 0.000000 4 O 2.788858 4.947761 4.241010 0.000000 5 H 2.788988 4.439242 4.573689 0.966396 0.000000 6 N 6.823694 5.659137 5.607487 4.195862 4.770204 7 N 6.501570 5.408263 3.607146 4.006523 4.650269 8 N 5.300187 5.475208 3.704116 2.859781 3.634214 9 N 2.600466 7.604818 4.749086 4.200905 4.252272 10 N 9.343124 14.555829 11.586454 11.712382 11.627769 11 C 7.252343 5.495357 4.847937 4.596876 5.172680 12 C 5.556666 5.620162 4.973706 3.037258 3.741681 13 C 4.266700 5.828275 2.986487 2.349743 3.198250 14 C 3.326737 4.911097 2.855996 1.406969 1.950819 15 C 4.522397 3.618357 2.364489 2.464181 2.521470 16 C 5.019698 2.345564 3.633162 2.789974 2.478382 17 C 6.301812 1.345109 4.093963 4.176469 3.809914 18 C 7.039370 2.371749 3.628541 5.064839 4.817299 19 C 6.701935 3.619359 2.369720 4.885612 4.835392 20 C 5.541006 4.073387 1.369608 3.766685 3.879825 21 C 2.808351 5.800275 2.875083 2.392893 2.691245 22 C 1.769990 6.632827 4.186564 2.862915 2.980104 23 C 1.685348 8.356786 6.605684 4.426679 4.360050 24 C 2.559463 8.495957 6.070920 4.893708 4.867571 25 C 3.989949 9.716572 7.075306 6.352782 6.303228 26 C 4.677052 10.781439 8.429553 7.296406 7.211763 27 C 6.055451 11.955266 9.444485 8.636686 8.544942 28 C 6.760640 12.169588 9.299054 9.129067 9.056286 29 C 6.313196 11.243911 8.095251 8.401965 8.359081 30 C 5.005405 9.991227 6.892860 7.019044 6.992257 31 C 8.184571 13.476561 10.543407 10.553636 10.473617 32 H 8.297020 5.787309 5.420718 5.614226 6.128141 33 H 4.994123 6.004631 5.570125 2.733154 3.434859 34 H 4.728551 2.553334 4.533212 2.447050 1.973285 35 H 8.024723 2.591470 4.539755 6.106659 5.795152 36 H 3.757338 6.091711 2.206357 3.374694 3.655258 37 H 2.418542 9.121730 7.673487 5.198264 5.086241 38 H 4.387432 10.811809 8.814640 7.138496 7.038166 39 H 6.741422 12.805421 10.470911 9.418910 9.309988 40 H 7.148838 11.607122 8.228081 9.035350 9.006332 41 H 4.959973 9.332095 5.951847 6.591667 6.598596 42 H 4.929385 6.230393 2.321326 3.301655 4.062584 43 H 3.917992 6.721349 3.881370 2.526363 3.471289 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934587 6.033589 0.000000 10 N 15.562546 14.362256 13.533191 7.600050 0.000000 11 C 1.358471 1.319825 2.079596 8.010284 15.522502 12 C 1.319536 2.205980 1.346234 6.796214 14.317633 13 C 3.592256 2.429195 1.440076 4.678426 12.115601 14 C 4.339254 3.387218 2.478172 3.777716 11.369193 15 C 4.484264 3.304189 2.948256 4.633117 12.044105 16 C 4.466378 3.853249 3.563003 5.554122 12.879449 17 C 5.175918 4.475791 4.551852 6.587080 13.653537 18 C 5.879003 4.697058 5.042536 6.827745 13.627327 19 C 5.858672 4.228477 4.605009 6.124761 12.875505 20 C 5.189990 3.492865 3.580444 5.033262 12.100896 21 C 5.766487 4.600023 3.768223 2.378640 9.926685 22 C 6.740154 5.839805 4.851546 1.340484 8.896643 23 C 8.459926 7.970556 6.814778 2.304411 7.769067 24 C 8.869256 8.021123 7.003907 1.338565 6.855549 25 C 10.291810 9.329583 8.367547 2.436248 5.384960 26 C 11.286628 10.495425 9.453224 3.715337 4.829051 27 C 12.605775 11.717619 10.720580 4.856416 3.506367 28 C 13.013782 11.901024 11.020349 5.057153 2.591662 29 C 12.168458 10.892660 10.111042 4.213452 3.508884 30 C 10.799142 9.570959 8.760070 2.828933 4.829963 31 C 14.417879 13.252547 12.402495 6.455112 1.161968 32 H 2.151088 2.098856 3.121894 8.958536 16.437214 33 H 2.150372 3.232362 2.133114 6.585640 14.010029 34 H 4.282555 4.214488 3.689715 5.763086 13.109385 35 H 6.718140 5.601651 6.056264 7.743363 14.279527 36 H 6.272150 4.752647 4.177045 2.555341 9.723829 37 H 9.177176 8.868217 7.660476 3.341391 7.707846 38 H 11.132835 10.555494 9.428069 4.074911 5.627910 39 H 13.403197 12.623069 11.578175 5.820030 3.487772 40 H 12.667370 11.238222 10.562433 4.851948 3.491562 41 H 10.205209 8.824005 8.118616 2.465721 5.649232 42 H 4.204138 2.494610 2.050851 4.783299 11.989557 43 H 3.978231 3.228794 2.077001 4.574828 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087204 0.000000 13 C 3.464190 2.516953 0.000000 14 C 4.317925 3.259363 1.547360 0.000000 15 C 4.176843 3.770095 2.560720 1.564279 0.000000 16 C 4.341052 3.969600 3.594586 2.565987 1.398192 17 C 4.840408 4.971937 4.736726 3.836319 2.398413 18 C 5.238133 5.729159 5.117722 4.364867 2.800604 19 C 5.067376 5.565334 4.441406 3.859019 2.422327 20 C 4.526804 4.649255 3.162153 2.587246 1.395486 21 C 5.669348 4.641239 2.496302 1.476373 2.421673 22 C 6.831134 5.520478 3.575144 2.567063 3.605082 23 C 8.819931 7.177294 5.635653 4.726993 5.827968 24 C 9.022439 7.606584 5.685382 4.788733 5.745926 25 C 10.386085 9.031819 7.004756 6.157928 7.020516 26 C 11.494240 9.999745 8.124573 7.291089 8.226935 27 C 12.760311 11.322587 9.360007 8.550768 9.422788 28 C 13.024838 11.762092 9.617986 8.834737 9.577008 29 C 12.064690 10.958504 8.698875 7.932125 8.569109 30 C 10.721295 9.588314 7.357758 6.558974 7.239096 31 C 14.398510 13.170077 10.990354 10.229286 10.930809 32 H 1.081683 3.131403 4.451651 5.275494 4.929581 33 H 3.147701 1.080314 2.846962 3.368133 4.164635 34 H 4.487349 3.741742 3.832519 2.795768 2.180895 35 H 6.035062 6.692308 6.194142 5.448930 3.885065 36 H 5.947651 5.248858 2.897715 2.194042 2.665952 37 H 9.645509 7.894565 6.547240 5.672515 6.789759 38 H 11.467264 9.835008 8.168931 7.337271 8.364264 39 H 13.628215 12.107529 10.241302 9.438123 10.353598 40 H 12.455457 11.499241 9.150825 8.426981 8.943079 41 H 10.016151 9.045468 6.721317 5.948171 6.505857 42 H 3.742317 3.332296 1.087946 2.176234 2.831188 43 H 4.104087 2.767457 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432473 1.396696 0.000000 19 C 2.793371 2.389753 1.381553 0.000000 20 C 2.397246 2.728356 2.376372 1.367623 0.000000 21 C 3.538745 4.670049 4.969477 4.258861 2.988570 22 C 4.475033 5.641344 6.060704 5.465082 4.278772 23 C 6.407942 7.592633 8.190847 7.761062 6.643866 24 C 6.518091 7.594673 7.960546 7.363495 6.287350 25 C 7.821792 8.807520 9.052750 8.396598 7.400218 26 C 8.936815 9.957239 10.296851 9.712415 8.709183 27 C 10.162022 11.118570 11.366721 10.739210 9.793500 28 C 10.404139 11.260012 11.336677 10.614636 9.749913 29 C 9.470501 10.263703 10.225049 9.429860 8.605530 30 C 8.146412 8.997963 9.027697 8.249556 7.355518 31 C 11.763421 12.570654 12.585827 11.845023 11.033436 32 H 4.996480 5.235846 5.486142 5.386889 5.083820 33 H 4.296726 5.442892 6.347541 6.235005 5.235074 34 H 1.083634 2.128758 3.398186 3.875455 3.399365 35 H 3.396838 2.140554 1.089774 2.175555 3.381697 36 H 3.941405 4.852647 4.840314 3.892171 2.682843 37 H 7.263775 8.453426 9.130877 8.773059 7.671939 38 H 8.977359 10.065883 10.544598 10.049513 9.003851 39 H 11.040439 12.020217 12.329302 11.745600 10.789612 40 H 9.890949 10.587078 10.407554 9.547343 8.813533 41 H 7.487203 8.271928 8.187274 7.333382 6.476587 42 H 4.065072 5.020019 5.103321 4.179735 2.924056 43 H 4.457971 5.693297 6.159430 5.492002 4.177804 21 22 23 24 25 21 C 0.000000 22 C 1.382772 0.000000 23 C 3.791315 2.424106 0.000000 24 C 3.528281 2.223187 1.402536 0.000000 25 C 4.805918 3.604271 2.553538 1.470844 0.000000 26 C 6.023818 4.728975 3.019150 2.507295 1.400912 27 C 7.221651 5.985884 4.403745 3.776013 2.420577 28 C 7.415085 6.329788 5.216522 4.263919 2.793300 29 C 6.470791 5.546912 4.969588 3.755919 2.420971 30 C 5.104948 4.162920 3.794451 2.477540 1.401567 31 C 8.794819 7.743726 6.620915 5.693591 4.222993 32 H 6.596965 7.810315 9.856873 10.014242 11.358249 33 H 4.651922 5.283642 6.628011 7.230455 8.675840 34 H 3.870681 4.582659 6.217539 6.558826 7.926730 35 H 6.001024 7.048027 9.122592 8.858886 9.887477 36 H 1.085265 2.090431 4.459571 3.869391 4.926435 37 H 4.837738 3.487077 1.081669 2.237862 2.942140 38 H 6.207807 4.844866 2.713531 2.746419 2.166888 39 H 8.157354 6.875233 5.058042 4.652626 3.404389 40 H 6.951779 6.188902 5.915340 4.624224 3.405288 41 H 4.473614 3.773290 4.068259 2.667121 2.148736 42 H 2.697303 3.899170 6.108018 5.916513 7.110864 43 H 2.776044 3.502013 5.234156 5.407119 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385511 0.000000 28 C 2.409537 1.400811 0.000000 29 C 2.791213 2.428510 1.401429 0.000000 30 C 2.417125 2.790377 2.408944 1.384705 0.000000 31 C 3.715731 2.449768 1.429694 2.451710 3.716079 32 H 12.498051 13.747697 13.963590 12.959648 11.630602 33 H 9.529981 10.881029 11.436639 10.743293 9.373938 34 H 8.925857 10.206568 10.589849 9.770269 8.426535 35 H 11.125883 12.148414 12.065235 10.938491 9.797551 36 H 6.254010 7.325298 7.312772 6.220065 4.921216 37 H 2.886197 4.219596 5.268033 5.307101 4.317987 38 H 1.084590 2.129177 3.384908 3.875682 3.407980 39 H 2.147579 1.084387 2.157794 3.410400 3.874750 40 H 3.875741 3.410289 2.158227 1.084544 2.147606 41 H 3.395996 3.874469 3.395564 2.146081 1.084159 42 H 8.317060 9.466575 9.573215 8.551195 7.264192 43 H 7.733760 8.983266 9.337807 8.524628 7.199317 31 32 33 34 35 31 C 0.000000 32 H 15.323277 0.000000 33 H 12.855324 4.163683 0.000000 34 H 11.975937 5.215667 3.842749 0.000000 35 H 13.269803 6.136017 7.332584 4.262464 0.000000 36 H 8.629821 6.780745 5.429479 4.509833 5.818780 37 H 6.599727 10.698011 7.239585 6.963491 10.046222 38 H 4.577039 12.501033 9.261595 8.836070 11.402244 39 H 2.671659 14.634832 11.600087 11.016272 13.111279 40 H 2.674215 13.300097 11.371111 10.291439 11.062978 41 H 4.594841 10.879711 8.942914 7.882112 8.945220 42 H 10.896151 4.584399 3.830787 4.536852 6.142279 43 H 10.712066 5.131600 2.761761 4.514562 7.243053 36 37 38 39 40 36 H 0.000000 37 H 5.538111 0.000000 38 H 6.610466 2.213239 0.000000 39 H 8.327074 4.661745 2.451593 0.000000 40 H 6.543064 6.332612 4.960174 4.304855 0.000000 41 H 4.110373 4.801789 4.301774 4.958853 2.479315 42 H 2.671510 7.083298 8.492063 10.401448 8.886615 43 H 3.318049 6.064246 7.698146 9.807355 9.053719 41 42 43 41 H 0.000000 42 H 6.520799 0.000000 43 H 6.682341 1.782902 0.000000 Symmetry turned off 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 0.0585074 0.0554118 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5672182132 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000130 0.000074 -0.000045 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2452 2227. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 6 cycles NFock= 6 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 0.000002052 -0.000000455 -0.000001153 2 9 -0.000001555 -0.000000994 0.000001910 3 9 0.000000139 0.000001554 -0.000000027 4 8 -0.000001151 0.000000285 0.000001327 5 1 0.000000506 -0.000000862 0.000000133 6 7 0.000000866 0.000000570 0.000001677 7 7 -0.000001876 0.000000434 0.000000057 8 7 -0.000000183 0.000001662 0.000001478 9 7 -0.000000101 0.000000047 0.000001820 10 7 0.000001746 0.000000648 0.000000540 11 6 -0.000002050 -0.000001569 -0.000001715 12 6 -0.000002883 -0.000000962 -0.000003460 13 6 0.000002247 0.000001532 -0.000002260 14 6 0.000001501 -0.000003761 0.000000234 15 6 -0.000003272 0.000004075 -0.000003507 16 6 -0.000001062 -0.000002576 0.000001201 17 6 -0.000001237 -0.000002532 -0.000000151 18 6 -0.000002138 0.000000171 -0.000000275 19 6 -0.000000850 -0.000000904 -0.000000460 20 6 -0.000003690 -0.000002682 0.000000479 21 6 -0.000000532 0.000001298 0.000003008 22 6 0.000000162 -0.000000132 -0.000002968 23 6 0.000000001 -0.000000059 0.000003093 24 6 0.000002453 0.000000627 -0.000003412 25 6 0.000001001 -0.000001118 0.000001264 26 6 0.000001140 0.000000451 0.000002386 27 6 0.000002395 -0.000001680 -0.000000877 28 6 0.000000969 0.000001799 0.000001726 29 6 0.000001541 0.000000108 -0.000001654 30 6 0.000000197 0.000002977 0.000001661 31 6 0.000002330 0.000000001 -0.000000793 32 1 -0.000001852 0.000000266 -0.000000429 33 1 0.000000009 0.000000485 -0.000000988 34 1 0.000000050 -0.000000503 -0.000000261 35 1 -0.000001420 -0.000001218 0.000000197 36 1 -0.000000102 -0.000000530 -0.000000685 37 1 0.000001634 0.000000740 0.000000531 38 1 0.000001949 0.000000718 0.000000737 39 1 0.000002312 0.000000517 0.000000600 40 1 0.000000776 0.000000520 0.000000004 41 1 0.000000420 -0.000000056 0.000000260 42 1 -0.000001722 0.000000172 -0.000000481 43 1 -0.000000718 0.000000934 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004075 RMS 0.000001553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003876 RMS 0.000000637 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= -1.11D-09 DEPred=-1.11D-09 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.60D-04 DXMaxT set to 1.26D-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 --- 0.00072 0.00253 0.00310 0.00610 0.01133 Eigenvalues --- 0.01185 0.01517 0.01563 0.01723 0.01796 Eigenvalues --- 0.01820 0.01864 0.01953 0.02036 0.02074 Eigenvalues --- 0.02075 0.02127 0.02138 0.02142 0.02179 Eigenvalues --- 0.02181 0.02197 0.02209 0.02215 0.02240 Eigenvalues --- 0.02308 0.02366 0.02427 0.02492 0.02526 Eigenvalues --- 0.02557 0.03714 0.04178 0.04704 0.05245 Eigenvalues --- 0.05532 0.06365 0.06486 0.06983 0.07268 Eigenvalues --- 0.07643 0.08419 0.09479 0.11538 0.12715 Eigenvalues --- 0.15056 0.15733 0.15869 0.15919 0.15990 Eigenvalues --- 0.16002 0.16005 0.16014 0.16020 0.16108 Eigenvalues --- 0.16261 0.16577 0.19178 0.20992 0.22042 Eigenvalues --- 0.22535 0.22990 0.23353 0.23664 0.23854 Eigenvalues --- 0.23935 0.24170 0.24387 0.24877 0.25028 Eigenvalues --- 0.25104 0.25158 0.25468 0.25870 0.26721 Eigenvalues --- 0.27809 0.28347 0.32293 0.32859 0.34368 Eigenvalues --- 0.34542 0.34786 0.34962 0.35201 0.35322 Eigenvalues --- 0.35366 0.35386 0.35450 0.35535 0.35777 Eigenvalues --- 0.35847 0.35909 0.36641 0.36976 0.40020 Eigenvalues --- 0.40295 0.41100 0.41509 0.41919 0.42480 Eigenvalues --- 0.43323 0.44421 0.44862 0.45570 0.46417 Eigenvalues --- 0.46573 0.46714 0.46920 0.47915 0.49277 Eigenvalues --- 0.49452 0.51157 0.51688 0.52377 0.53427 Eigenvalues --- 0.54104 0.54543 0.55654 0.57181 0.57433 Eigenvalues --- 0.60632 0.66020 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=-3.07255340D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74360 0.25640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006120 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34479 R2 3.18485 0.00000 -0.00000 0.00001 0.00001 3.18485 R3 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R4 2.58818 0.00000 0.00000 -0.00000 0.00000 2.58818 R5 1.82622 -0.00000 -0.00000 0.00000 0.00000 1.82623 R6 2.65879 0.00000 0.00001 -0.00001 -0.00001 2.65878 R7 2.56714 -0.00000 0.00000 -0.00001 -0.00000 2.56713 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 -0.00000 0.00000 0.00000 2.49411 R11 2.54401 0.00000 -0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72135 R13 2.53315 0.00000 -0.00000 0.00001 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 -0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 -0.00000 0.00001 0.00000 2.92409 R19 2.05592 -0.00000 -0.00000 -0.00000 -0.00000 2.05592 R20 2.06519 -0.00000 -0.00000 0.00000 -0.00000 2.06519 R21 2.95606 0.00000 -0.00001 0.00002 0.00002 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 -0.00000 -0.00000 0.00000 0.00000 2.64220 R24 2.63709 -0.00000 0.00000 -0.00001 -0.00000 2.63708 R25 2.62038 0.00000 -0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R27 2.63937 0.00000 0.00000 -0.00000 -0.00000 2.63937 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 -0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 -0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77949 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61824 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R40 2.64715 0.00000 -0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 -0.00000 0.00000 0.00000 2.04920 R42 2.64832 0.00000 0.00000 -0.00000 0.00000 2.64832 R43 2.70173 -0.00000 -0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 -0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 -0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 -0.00000 0.00000 0.00000 1.55454 A2 1.90508 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78720 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91602 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 -0.00000 -0.00000 -0.00000 -0.00000 2.11197 A7 2.25439 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 0.00000 1.95765 A9 2.01078 0.00000 -0.00000 0.00000 -0.00000 2.01078 A10 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00001 -0.00001 2.21659 A14 2.14125 0.00000 -0.00000 0.00001 0.00000 2.14126 A15 1.95567 -0.00000 -0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 -0.00000 0.00001 0.00000 1.87834 A17 1.90949 0.00000 0.00000 -0.00000 0.00000 1.90949 A18 1.92192 -0.00000 0.00000 -0.00001 -0.00001 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91427 0.00000 -0.00000 0.00001 0.00000 1.91428 A21 1.83747 0.00000 -0.00000 0.00001 0.00001 1.83747 A22 1.95397 0.00000 0.00000 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2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00001 -0.00001 2.13772 A43 2.22916 -0.00000 0.00000 -0.00001 -0.00000 2.22916 A44 2.04257 0.00000 -0.00000 0.00000 0.00000 2.04257 A45 2.01140 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 -0.00000 -0.00000 -0.00000 1.96731 A47 2.19023 0.00000 -0.00000 0.00001 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00001 -0.00000 2.12437 A49 1.94848 -0.00000 0.00000 -0.00001 -0.00000 1.94847 A50 2.09945 0.00000 -0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 -0.00000 0.00000 0.00000 2.23523 A52 1.99675 0.00000 -0.00000 0.00001 0.00000 1.99676 A53 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18866 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08016 -0.00000 -0.00000 0.00000 -0.00000 2.08016 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 -0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 -0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 -0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 -0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 -0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 -0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 0.00000 2.10590 A71 2.07842 -0.00000 0.00000 -0.00000 -0.00000 2.07842 A72 2.09887 0.00000 -0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00001 -0.00000 0.00001 -0.00553 D2 3.08242 -0.00000 0.00000 -0.00000 0.00000 3.08242 D3 0.00043 -0.00000 -0.00001 0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 -0.00000 0.00001 0.00001 3.13548 D5 -2.86644 0.00000 0.00000 0.00000 0.00000 -2.86643 D6 -0.76475 -0.00000 0.00001 -0.00001 -0.00000 -0.76475 D7 1.30228 0.00000 0.00000 0.00000 0.00000 1.30228 D8 0.00242 0.00000 0.00001 0.00001 0.00001 0.00244 D9 3.13668 0.00000 0.00000 0.00000 0.00001 3.13669 D10 -0.00526 -0.00000 -0.00001 -0.00001 -0.00002 -0.00529 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00461 -0.00000 -0.00001 -0.00001 -0.00001 -0.00462 D13 -3.10687 -0.00000 -0.00001 -0.00000 -0.00001 -3.10688 D14 0.00134 -0.00000 -0.00000 0.00000 -0.00000 0.00133 D15 -3.13307 0.00000 0.00000 0.00000 0.00001 -3.13306 D16 0.00656 0.00000 0.00001 0.00001 0.00002 0.00658 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10467 0.00000 0.00001 0.00000 0.00002 3.10468 D19 -0.03778 -0.00000 0.00000 -0.00001 -0.00001 -0.03779 D20 1.78215 -0.00000 -0.00001 0.00002 0.00001 1.78217 D21 -0.33318 0.00000 -0.00001 0.00003 0.00002 -0.33317 D22 -2.41207 -0.00000 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0.00000 -0.00001 -0.00001 -3.12725 D41 2.00062 0.00000 0.00001 -0.00002 -0.00001 2.00061 D42 -1.08221 0.00000 0.00001 -0.00001 -0.00000 -1.08221 D43 -2.17873 0.00000 0.00001 -0.00003 -0.00002 -2.17874 D44 1.02162 0.00000 0.00001 -0.00002 -0.00001 1.02161 D45 0.09542 -0.00000 0.00000 -0.00001 -0.00001 0.09541 D46 -3.03485 -0.00000 0.00000 -0.00001 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00001 -0.00003 -0.00002 -1.95772 D48 1.19521 -0.00000 0.00001 -0.00002 -0.00001 1.19520 D49 2.22749 0.00000 0.00000 -0.00001 -0.00001 2.22748 D50 -0.90279 0.00000 0.00000 -0.00000 -0.00000 -0.90279 D51 -3.10760 0.00000 -0.00000 0.00002 0.00001 -3.10758 D52 -0.03012 -0.00000 0.00001 -0.00001 -0.00001 -0.03013 D53 -0.02268 0.00000 -0.00000 0.00001 0.00001 -0.02267 D54 3.05479 -0.00000 0.00001 -0.00002 -0.00001 3.05478 D55 0.05799 0.00000 0.00001 -0.00001 -0.00000 0.05799 D56 -3.12411 -0.00000 0.00000 -0.00004 -0.00004 -3.12415 D57 -3.02581 0.00000 0.00001 -0.00000 0.00000 -3.02581 D58 0.07527 -0.00000 0.00000 -0.00003 -0.00003 0.07524 D59 3.13920 0.00000 -0.00000 0.00002 0.00002 3.13921 D60 -0.05989 0.00000 -0.00000 0.00002 0.00002 -0.05988 D61 0.05916 0.00000 -0.00001 0.00004 0.00004 0.05919 D62 -3.13993 0.00000 -0.00001 0.00005 0.00004 -3.13990 D63 -3.10802 -0.00000 0.00000 -0.00003 -0.00002 -3.10804 D64 0.09394 -0.00000 0.00001 -0.00003 -0.00002 0.09392 D65 0.09188 -0.00000 0.00000 -0.00003 -0.00002 0.09186 D66 -2.98935 -0.00000 0.00001 -0.00003 -0.00002 -2.98937 D67 -0.03945 -0.00000 -0.00000 0.00000 0.00000 -0.03945 D68 3.03882 -0.00000 -0.00001 0.00001 0.00000 3.03882 D69 3.05640 -0.00000 -0.00000 -0.00000 -0.00001 3.05639 D70 -0.04375 0.00000 -0.00000 0.00003 0.00002 -0.04372 D71 0.08466 0.00000 0.00000 0.00001 0.00002 0.08468 D72 -3.11511 0.00000 -0.00000 0.00001 0.00001 -3.11509 D73 -3.06808 0.00000 0.00000 0.00001 0.00001 -3.06807 D74 0.01534 0.00000 0.00000 0.00001 0.00001 0.01535 D75 0.00481 0.00000 0.00001 -0.00001 0.00000 0.00481 D76 3.13617 0.00000 0.00000 -0.00000 0.00000 3.13618 D77 -3.12960 0.00000 -0.00000 -0.00001 -0.00001 -3.12961 D78 0.00177 -0.00000 -0.00000 -0.00001 -0.00001 0.00176 D79 -3.08787 -0.00000 -0.00003 -0.00007 -0.00010 -3.08797 D80 0.05420 -0.00000 -0.00003 -0.00007 -0.00010 0.05410 D81 0.06450 -0.00000 -0.00003 -0.00007 -0.00010 0.06440 D82 -3.07662 0.00000 -0.00003 -0.00007 -0.00010 -3.07672 D83 -3.13877 0.00000 -0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 -0.00000 -0.00000 -0.00001 0.00755 D85 0.00235 0.00000 -0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 0.00000 -0.00000 -0.00001 -0.00001 -3.13452 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14068 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 -0.00000 0.00000 0.00001 0.00001 3.13613 D94 -0.00395 -0.00000 0.00000 0.00000 0.00001 -0.00394 D95 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13912 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 -0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.923794D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198821 5.352529 7.722978 2 9 0 -0.353045 7.413140 1.487298 3 9 0 2.966449 10.152446 4.811435 4 8 0 2.742736 5.923945 5.048023 5 1 0 1.796908 5.734402 4.989646 6 7 0 5.148933 6.094973 1.614905 7 7 0 4.904267 8.154307 2.517103 8 7 0 4.749839 7.200372 3.460369 9 7 0 1.889769 7.722701 8.747281 10 7 0 -0.115197 9.158109 15.936195 11 6 0 5.141950 7.441096 1.432310 12 6 0 4.893912 5.982667 2.904682 13 6 0 4.426385 7.547125 4.820132 14 6 0 2.929954 7.315460 5.138499 15 6 0 2.021648 8.094496 4.130985 16 6 0 1.198409 7.391219 3.246327 17 6 0 0.432529 8.101819 2.334595 18 6 0 0.407800 9.498250 2.323130 19 6 0 1.253069 10.183135 3.174682 20 6 0 2.054929 9.486347 4.036019 21 6 0 2.579181 7.838788 6.473703 22 6 0 2.214484 7.117882 7.595909 23 6 0 1.759265 5.500518 9.343256 24 6 0 1.640902 6.844514 9.726365 25 6 0 1.266476 7.318413 11.067489 26 6 0 1.061388 6.428827 12.130095 27 6 0 0.705850 6.897849 13.384387 28 6 0 0.550881 8.274394 13.592673 29 6 0 0.755733 9.173230 12.537148 30 6 0 1.110517 8.693795 11.287478 31 6 0 0.183547 8.762096 14.885436 32 1 0 5.323252 7.910823 0.474957 33 1 0 4.805768 5.068024 3.472780 34 1 0 1.178616 6.308523 3.205830 35 1 0 -0.319355 9.997010 1.682748 36 1 0 2.596158 8.916408 6.601158 37 1 0 1.599238 4.618036 9.947925 38 1 0 1.181364 5.359931 11.990802 39 1 0 0.548932 6.204885 14.203578 40 1 0 0.635411 10.238410 12.701920 41 1 0 1.270513 9.380680 10.464076 42 1 0 4.681309 8.595184 4.962301 43 1 0 5.015507 6.929241 5.502387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045696 0.000000 3 F 5.666176 5.438081 0.000000 4 O 2.788861 4.947759 4.241019 0.000000 5 H 2.788990 4.439245 4.573697 0.966398 0.000000 6 N 6.823705 5.659117 5.607507 4.195871 4.770215 7 N 6.501579 5.408249 3.607168 4.006530 4.650278 8 N 5.300194 5.475190 3.704133 2.859785 3.634220 9 N 2.600466 7.604827 4.749083 4.200903 4.252268 10 N 9.343128 14.555827 11.586438 11.712382 11.627762 11 C 7.252354 5.495341 4.847960 4.596885 5.172693 12 C 5.556669 5.620123 4.973719 3.037255 3.741676 13 C 4.266710 5.828265 2.986501 2.349749 3.198257 14 C 3.326738 4.911099 2.856010 1.406965 1.950819 15 C 4.522410 3.618355 2.364492 2.464186 2.521478 16 C 5.019710 2.345564 3.633167 2.789972 2.478388 17 C 6.301830 1.345109 4.093966 4.176468 3.809920 18 C 7.039397 2.371747 3.628542 5.064841 4.817310 19 C 6.701955 3.619356 2.369720 4.885612 4.835399 20 C 5.541013 4.073390 1.369608 3.766688 3.879829 21 C 2.808353 5.800289 2.875087 2.392892 2.691248 22 C 1.769989 6.632836 4.186566 2.862911 2.980100 23 C 1.685352 8.356797 6.605689 4.426684 4.360051 24 C 2.559463 8.495962 6.070917 4.893707 4.867566 25 C 3.989952 9.716577 7.075300 6.352783 6.303223 26 C 4.677056 10.781402 8.429554 7.296409 7.211743 27 C 6.055454 11.955229 9.444481 8.636687 8.544923 28 C 6.760644 12.169590 9.299042 9.129068 9.056281 29 C 6.313199 11.243953 8.095231 8.401966 8.359089 30 C 5.005409 9.991277 6.892843 7.019046 6.992270 31 C 8.184575 13.476561 10.543392 10.553637 10.473611 32 H 8.297033 5.787303 5.420741 5.614239 6.128158 33 H 4.994127 6.004586 5.570139 2.733147 3.434848 34 H 4.728569 2.553334 4.533217 2.447048 1.973296 35 H 8.024761 2.591471 4.539752 6.106663 5.795168 36 H 3.757338 6.091730 2.206358 3.374692 3.655262 37 H 2.418546 9.121744 7.673493 5.198271 5.086244 38 H 4.387436 10.811738 8.814650 7.138500 7.038133 39 H 6.741426 12.805359 10.470911 9.418912 9.309960 40 H 7.148842 11.607193 8.228055 9.035351 9.006350 41 H 4.959977 9.332186 5.951821 6.591668 6.598623 42 H 4.929391 6.230376 2.321330 3.301655 4.062584 43 H 3.918005 6.721342 3.881380 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008897 6.934594 6.033595 0.000000 10 N 15.562558 14.362265 13.533201 7.600051 0.000000 11 C 1.358469 1.319826 2.079597 8.010293 15.522513 12 C 1.319535 2.205979 1.346235 6.796216 14.317644 13 C 3.592256 2.429193 1.440074 4.678434 12.115614 14 C 4.339259 3.387225 2.478174 3.777716 11.369192 15 C 4.484268 3.304192 2.948255 4.633121 12.044101 16 C 4.466366 3.853239 3.562989 5.554129 12.879449 17 C 5.175892 4.475769 4.551828 6.587095 13.653544 18 C 5.878964 4.697023 5.042505 6.827775 13.627353 19 C 5.858646 4.228452 4.604986 6.124784 12.875521 20 C 5.189997 3.492873 3.580446 5.033261 12.100883 21 C 5.766492 4.600028 3.768224 2.378639 9.926683 22 C 6.740159 5.839810 4.851549 1.340486 8.896646 23 C 8.459943 7.970570 6.814792 2.304412 7.769068 24 C 8.869266 8.021132 7.003915 1.338564 6.855552 25 C 10.291823 9.329595 8.367558 2.436249 5.384961 26 C 11.286661 10.495457 9.453259 3.715341 4.829051 27 C 12.605804 11.717647 10.720611 4.856419 3.506368 28 C 13.013796 11.901035 11.020361 5.057154 2.591661 29 C 12.168454 10.892650 10.111032 4.213450 3.508884 30 C 10.799136 9.570949 8.760058 2.828932 4.829962 31 C 14.417892 13.252557 12.402506 6.455113 1.161968 32 H 2.151088 2.098855 3.121895 8.958545 16.437224 33 H 2.150368 3.232362 2.133118 6.585645 14.010047 34 H 4.282530 4.214468 3.689691 5.763099 13.109397 35 H 6.718086 5.601601 6.056224 7.743406 14.279572 36 H 6.272151 4.752649 4.177042 2.555340 9.723825 37 H 9.177194 8.868232 7.660491 3.341392 7.707849 38 H 11.132885 10.555544 9.428124 4.074917 5.627909 39 H 13.403238 12.623109 11.578219 5.820034 3.487773 40 H 12.667354 11.238199 10.562408 4.851946 3.491561 41 H 10.205187 8.823975 8.118581 2.465716 5.649231 42 H 4.204140 2.494609 2.050853 4.783303 11.989566 43 H 3.978231 3.228789 2.077000 4.574839 11.838764 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464190 2.516954 0.000000 14 C 4.317934 3.259357 1.547363 0.000000 15 C 4.176849 3.770084 2.560721 1.564289 0.000000 16 C 4.341044 3.969569 3.594578 2.565990 1.398192 17 C 4.840385 4.971895 4.736714 3.836323 2.398410 18 C 5.238093 5.729111 5.117707 4.364875 2.800602 19 C 5.067350 5.565300 4.441394 3.859026 2.422322 20 C 4.526815 4.649249 3.162153 2.587253 1.395484 21 C 5.669355 4.641236 2.496302 1.476375 2.421684 22 C 6.831141 5.520477 3.575150 2.567061 3.605088 23 C 8.819948 7.177306 5.635671 4.726998 5.827979 24 C 9.022450 7.606590 5.685394 4.788733 5.745929 25 C 10.386098 9.031828 7.004770 6.157929 7.020518 26 C 11.494272 9.999777 8.124615 7.291096 8.226926 27 C 12.760339 11.322616 9.360043 8.550772 9.422778 28 C 13.024851 11.762104 9.618000 8.834738 9.577007 29 C 12.064685 10.958495 8.698864 7.932121 8.569118 30 C 10.721290 9.588303 7.357744 6.558971 7.239110 31 C 14.398521 13.170088 10.990368 10.229286 10.930806 32 H 1.081683 3.131402 4.451650 5.275505 4.929591 33 H 3.147699 1.080313 2.846969 3.368126 4.164624 34 H 4.487328 3.741697 3.832507 2.795768 2.180898 35 H 6.035004 6.692251 6.194123 5.448939 3.885064 36 H 5.947655 5.248852 2.897710 2.194043 2.665963 37 H 9.645526 7.894578 6.547258 5.672520 6.789771 38 H 11.467312 9.835059 8.168996 7.337283 8.364248 39 H 13.628255 12.107572 10.241353 9.438130 10.353582 40 H 12.455440 11.499220 9.150797 8.426974 8.943095 41 H 10.016128 9.045438 6.721276 5.948163 6.505883 42 H 3.742319 3.332302 1.087945 2.176231 2.831178 43 H 4.104085 2.767464 1.092849 2.152001 3.493100 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396696 0.000000 19 C 2.793370 2.389750 1.381553 0.000000 20 C 2.397249 2.728359 2.376376 1.367624 0.000000 21 C 3.538757 4.670066 4.969503 4.258882 2.988577 22 C 4.475041 5.641359 6.060731 5.465103 4.278774 23 C 6.407952 7.592650 8.190878 7.761085 6.643871 24 C 6.518096 7.594685 7.960574 7.363515 6.287347 25 C 7.821797 8.807532 9.052780 8.396619 7.400214 26 C 8.936795 9.957218 10.296849 9.712415 8.709169 27 C 10.162003 11.118550 11.366720 10.739210 9.793484 28 C 10.404142 11.260022 11.336705 10.614654 9.749904 29 C 9.470527 10.263745 10.225109 9.429900 8.605530 30 C 8.146443 8.998012 9.027762 8.249601 7.355523 31 C 11.763422 12.570663 12.585855 11.845040 11.033425 32 H 4.996479 5.235829 5.486104 5.386864 5.083834 33 H 4.296691 5.442849 6.347497 6.234974 5.235068 34 H 1.083634 2.128758 3.398187 3.875453 3.399368 35 H 3.396842 2.140557 1.089774 2.175552 3.381699 36 H 3.941421 4.852670 4.840348 3.892200 2.682853 37 H 7.263788 8.453446 9.130909 8.773083 7.671945 38 H 8.977320 10.065836 10.544571 10.049498 9.003833 39 H 11.040406 12.020178 12.329283 11.745588 10.789591 40 H 9.890991 10.587143 10.407637 9.547398 8.813539 41 H 7.487260 8.272011 8.187374 7.333451 6.476604 42 H 4.065057 5.019998 5.103296 4.179713 2.924045 43 H 4.457966 5.693289 6.159419 5.491992 4.177804 21 22 23 24 25 21 C 0.000000 22 C 1.382772 0.000000 23 C 3.791319 2.424110 0.000000 24 C 3.528280 2.223188 1.402536 0.000000 25 C 4.805919 3.604274 2.553538 1.470846 0.000000 26 C 6.023825 4.728982 3.019149 2.507300 1.400913 27 C 7.221655 5.985889 4.403743 3.776016 2.420577 28 C 7.415085 6.329792 5.216524 4.263923 2.793301 29 C 6.470786 5.546913 4.969591 3.755921 2.420972 30 C 5.104943 4.162922 3.794455 2.477544 1.401569 31 C 8.794818 7.743729 6.620916 5.693595 4.222994 32 H 6.596974 7.810324 9.856891 10.014253 11.358262 33 H 4.651920 5.283642 6.628026 7.230465 8.675854 34 H 3.870695 4.582672 6.217558 6.558839 7.926744 35 H 6.001057 7.048063 9.122636 8.858928 9.887522 36 H 1.085265 2.090431 4.459573 3.869390 4.926434 37 H 4.837742 3.487081 1.081669 2.237863 2.942140 38 H 6.207819 4.844875 2.713528 2.746423 2.166888 39 H 8.157360 6.875239 5.058040 4.652630 3.404390 40 H 6.951771 6.188902 5.915344 4.624227 3.405289 41 H 4.473603 3.773290 4.068264 2.667123 2.148737 42 H 2.697297 3.899172 6.108032 5.916521 7.110875 43 H 2.776043 3.502021 5.234179 5.407137 6.721387 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400812 0.000000 29 C 2.791212 2.428510 1.401429 0.000000 30 C 2.417126 2.790377 2.408944 1.384704 0.000000 31 C 3.715730 2.449768 1.429694 2.451710 3.716078 32 H 12.498081 13.747724 13.963602 12.959643 11.630597 33 H 9.530020 10.881064 11.436657 10.743290 9.373932 34 H 8.925846 10.206559 10.589863 9.770305 8.426577 35 H 11.125891 12.148424 12.065281 10.938575 9.797639 36 H 6.254016 7.325301 7.312771 6.220056 4.921207 37 H 2.886194 4.219593 5.268035 5.307106 4.317993 38 H 1.084590 2.129175 3.384907 3.875681 3.407981 39 H 2.147578 1.084387 2.157794 3.410400 3.874750 40 H 3.875741 3.410289 2.158227 1.084544 2.147605 41 H 3.395996 3.874469 3.395564 2.146080 1.084159 42 H 8.317103 9.466612 9.573226 8.551174 7.264168 43 H 7.733821 8.983321 9.337829 8.524613 7.199297 31 32 33 34 35 31 C 0.000000 32 H 15.323287 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975950 5.215654 3.842698 0.000000 35 H 13.269849 6.135956 7.332531 4.262468 0.000000 36 H 8.629818 6.780751 5.429475 4.509850 5.818821 37 H 6.599730 10.698030 7.239601 6.963513 10.046268 38 H 4.577038 12.501079 9.261653 8.836038 11.402221 39 H 2.671659 14.634869 11.600136 11.016247 13.111267 40 H 2.674215 13.300080 11.371095 10.291492 11.063091 41 H 4.594841 10.879691 8.942889 7.882178 8.945349 42 H 10.896161 4.584397 3.830799 4.536834 6.142249 43 H 10.712087 5.131595 2.761779 4.514554 7.243038 36 37 38 39 40 36 H 0.000000 37 H 5.538113 0.000000 38 H 6.610479 2.213227 0.000000 39 H 8.327081 4.661740 2.451591 0.000000 40 H 6.543050 6.332619 4.960173 4.304855 0.000000 41 H 4.110355 4.801796 4.301774 4.958853 2.479315 42 H 2.671496 7.083312 8.492132 10.401503 8.886573 43 H 3.318039 6.064269 7.698241 9.807431 9.053680 41 42 43 41 H 0.000000 42 H 6.520741 0.000000 43 H 6.682282 1.782904 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167504 0.0585072 0.0554118 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661682178 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000099 -0.000056 0.000033 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2619 2486. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3187 1093. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000001029 -0.000000709 0.000000180 2 9 -0.000001045 -0.000001331 0.000001144 3 9 -0.000000418 0.000000799 0.000000555 4 8 -0.000001845 -0.000001360 0.000000814 5 1 0.000001663 -0.000000297 0.000000279 6 7 -0.000001971 -0.000000410 0.000000452 7 7 -0.000000707 0.000000906 -0.000000827 8 7 -0.000002073 0.000000388 -0.000000577 9 7 0.000000388 0.000000088 -0.000000135 10 7 0.000001626 0.000000814 0.000001068 11 6 -0.000001127 0.000000455 -0.000000500 12 6 0.000000575 -0.000000833 -0.000001705 13 6 -0.000000145 0.000000219 -0.000001044 14 6 0.000000470 0.000000724 -0.000000099 15 6 -0.000001636 0.000000279 -0.000000846 16 6 -0.000000770 -0.000000827 0.000000423 17 6 -0.000001967 -0.000002615 -0.000000264 18 6 -0.000002370 0.000000090 0.000000616 19 6 -0.000000544 -0.000000482 0.000000650 20 6 -0.000002663 -0.000001458 -0.000002354 21 6 -0.000000423 -0.000000359 0.000001075 22 6 0.000000236 0.000000915 -0.000000449 23 6 0.000000966 0.000000436 0.000000699 24 6 0.000001515 0.000000174 -0.000000862 25 6 0.000000982 -0.000000146 0.000000859 26 6 0.000001715 -0.000000078 0.000000642 27 6 0.000001921 -0.000000418 0.000000784 28 6 0.000001255 0.000000894 0.000001064 29 6 0.000001112 0.000000899 -0.000000593 30 6 0.000000655 0.000001186 0.000000635 31 6 0.000002370 -0.000000066 -0.000001096 32 1 -0.000001911 0.000000119 -0.000000547 33 1 -0.000000088 0.000000666 -0.000000397 34 1 -0.000000325 -0.000000534 0.000000679 35 1 -0.000001767 -0.000001603 0.000000125 36 1 -0.000000352 -0.000000042 -0.000000614 37 1 0.000001703 0.000000451 0.000000405 38 1 0.000001955 0.000000793 0.000000776 39 1 0.000002367 0.000000615 0.000000385 40 1 0.000000803 0.000000211 -0.000000078 41 1 0.000000363 0.000000106 0.000000148 42 1 -0.000001097 0.000000214 -0.000000783 43 1 -0.000000424 0.000001127 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002663 RMS 0.000001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001630 RMS 0.000000356 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= -3.05D-10 DEPred=-2.92D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.36D-04 DXMaxT set to 1.26D-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 --- 0.00083 0.00257 0.00322 0.00615 0.01070 Eigenvalues --- 0.01208 0.01518 0.01561 0.01726 0.01772 Eigenvalues --- 0.01797 0.01821 0.01882 0.02031 0.02074 Eigenvalues --- 0.02075 0.02130 0.02138 0.02143 0.02179 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02222 Eigenvalues --- 0.02306 0.02406 0.02440 0.02492 0.02511 Eigenvalues --- 0.02552 0.04045 0.04198 0.04723 0.05317 Eigenvalues --- 0.05543 0.06375 0.06490 0.07134 0.07325 Eigenvalues --- 0.07639 0.08423 0.09389 0.11694 0.12731 Eigenvalues --- 0.15292 0.15723 0.15756 0.15920 0.15990 Eigenvalues --- 0.16002 0.16005 0.16013 0.16042 0.16116 Eigenvalues --- 0.16220 0.16588 0.19220 0.20977 0.22044 Eigenvalues --- 0.22568 0.22998 0.23246 0.23677 0.23876 Eigenvalues --- 0.23897 0.24323 0.24356 0.24779 0.25029 Eigenvalues --- 0.25108 0.25204 0.25330 0.25862 0.26597 Eigenvalues --- 0.27521 0.28425 0.32165 0.32948 0.34378 Eigenvalues --- 0.34414 0.34799 0.34962 0.35195 0.35325 Eigenvalues --- 0.35367 0.35398 0.35450 0.35536 0.35771 Eigenvalues --- 0.35831 0.35923 0.36304 0.36885 0.40064 Eigenvalues --- 0.40109 0.41107 0.41455 0.41858 0.42476 Eigenvalues --- 0.43390 0.44676 0.44896 0.45546 0.46343 Eigenvalues --- 0.46575 0.46706 0.46753 0.47721 0.48772 Eigenvalues --- 0.49378 0.50921 0.51709 0.52378 0.52787 Eigenvalues --- 0.54114 0.54444 0.55496 0.56712 0.58164 Eigenvalues --- 0.60185 0.65670 1.27245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.90846003D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.31398460D-04 Quartic linear search produced a step of -0.06336. Iteration 1 RMS(Cart)= 0.00007183 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 3.34479 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58818 0.00000 -0.00000 0.00000 0.00000 2.58819 R5 1.82623 -0.00000 -0.00000 -0.00000 -0.00000 1.82623 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56713 0.00000 0.00000 0.00000 0.00000 2.56713 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 -0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 -0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 -0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 -0.00000 0.00001 0.00000 2.95608 R22 2.78994 -0.00000 -0.00000 0.00000 0.00000 2.78995 R23 2.64220 -0.00000 -0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 -0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63937 0.00000 0.00000 0.00000 0.00000 2.63937 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 -0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 -0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 -0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 -0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 -0.00000 0.00000 0.00000 2.64715 R41 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 -0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 -0.00000 0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 -0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 -0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 -0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 -0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91602 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 -0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 -0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 -0.00000 0.00000 2.21659 A14 2.14126 -0.00000 -0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 -0.00000 0.00000 0.00000 1.95567 A16 1.87834 -0.00000 -0.00000 0.00000 -0.00000 1.87834 A17 1.90949 0.00000 -0.00000 0.00000 0.00000 1.90949 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 -0.00000 0.00000 0.00000 1.91428 A21 1.83747 0.00000 -0.00000 0.00000 0.00000 1.83747 A22 1.95397 0.00000 -0.00000 0.00000 0.00000 1.95397 A23 1.95748 -0.00000 -0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 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A44 2.04257 -0.00000 -0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 0.00000 -0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 -0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 -0.00000 -0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 -0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 -0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18866 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 0.00000 -0.00000 -0.00000 -0.00000 2.12267 A56 2.08016 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 -0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 -0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -2.17875 D44 1.02161 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09541 -0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 -0.00000 0.00000 0.00001 0.00001 -3.03484 D47 -1.95772 -0.00000 0.00000 0.00002 0.00002 -1.95770 D48 1.19520 -0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22748 0.00000 0.00000 0.00002 0.00002 2.22750 D50 -0.90279 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 -0.00000 0.00001 0.00001 -3.10758 D52 -0.03013 0.00000 0.00000 0.00000 0.00000 -0.03013 D53 -0.02267 -0.00000 -0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00001 -0.00000 3.05478 D55 0.05799 -0.00000 0.00000 -0.00002 -0.00002 0.05797 D56 -3.12415 -0.00000 0.00000 -0.00002 -0.00002 -3.12416 D57 -3.02581 -0.00000 -0.00000 -0.00001 -0.00001 -3.02582 D58 0.07524 0.00000 0.00000 -0.00001 -0.00001 0.07523 D59 3.13921 0.00000 -0.00000 0.00000 0.00000 3.13922 D60 -0.05988 0.00000 -0.00000 0.00001 0.00001 -0.05987 D61 0.05919 0.00000 -0.00000 0.00001 0.00001 0.05920 D62 -3.13990 0.00000 -0.00000 0.00002 0.00001 -3.13988 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10805 D64 0.09392 -0.00000 0.00000 -0.00002 -0.00001 0.09390 D65 0.09186 0.00000 0.00000 -0.00001 -0.00001 0.09185 D66 -2.98937 -0.00000 0.00000 -0.00002 -0.00002 -2.98939 D67 -0.03945 -0.00000 -0.00000 -0.00000 -0.00000 -0.03945 D68 3.03882 0.00000 -0.00000 0.00001 0.00001 3.03883 D69 3.05639 0.00000 0.00000 0.00001 0.00001 3.05640 D70 -0.04372 0.00000 -0.00000 0.00001 0.00001 -0.04371 D71 0.08468 0.00000 -0.00000 -0.00000 -0.00000 0.08468 D72 -3.11509 -0.00000 -0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00001 0.00000 -3.06806 D74 0.01535 -0.00000 -0.00000 -0.00001 -0.00001 0.01534 D75 0.00481 0.00000 -0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 -0.00000 -0.00000 -0.00000 3.13618 D77 -3.12961 0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 -0.00000 0.00000 0.00001 0.00001 0.00176 D79 -3.08797 0.00000 0.00001 0.00009 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3.13911 D98 -0.00196 0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-9.989051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198780 5.352527 7.722980 2 9 0 -0.353014 7.413174 1.487249 3 9 0 2.966472 10.152434 4.811436 4 8 0 2.742685 5.923936 5.048031 5 1 0 1.796856 5.734406 4.989649 6 7 0 5.148902 6.094987 1.614901 7 7 0 4.904291 8.154308 2.517146 8 7 0 4.749821 7.200355 3.460386 9 7 0 1.889745 7.722702 8.747283 10 7 0 -0.115163 9.158101 15.936217 11 6 0 5.141961 7.441115 1.432337 12 6 0 4.893871 5.982658 2.904672 13 6 0 4.426363 7.547089 4.820151 14 6 0 2.929925 7.315449 5.138502 15 6 0 2.021648 8.094498 4.130970 16 6 0 1.198411 7.391231 3.246303 17 6 0 0.432562 8.101842 2.334552 18 6 0 0.407871 9.498274 2.323070 19 6 0 1.253139 10.183147 3.174633 20 6 0 2.054960 9.486347 4.035997 21 6 0 2.579150 7.838784 6.473703 22 6 0 2.214449 7.117881 7.595909 23 6 0 1.759239 5.500520 9.343262 24 6 0 1.640887 6.844517 9.726370 25 6 0 1.266474 7.318414 11.067499 26 6 0 1.061505 6.428834 12.130134 27 6 0 0.705977 6.897854 13.384429 28 6 0 0.550899 8.274391 13.592689 29 6 0 0.755634 9.173221 12.537136 30 6 0 1.110409 8.693789 11.287464 31 6 0 0.183575 8.762090 14.885455 32 1 0 5.323285 7.910861 0.474998 33 1 0 4.805697 5.068004 3.472747 34 1 0 1.178601 6.308536 3.205812 35 1 0 -0.319249 9.997047 1.682659 36 1 0 2.596135 8.916404 6.601155 37 1 0 1.599206 4.618042 9.947933 38 1 0 1.181576 5.359946 11.990861 39 1 0 0.549153 6.204896 14.203642 40 1 0 0.635228 10.238395 12.701889 41 1 0 1.270316 9.380668 10.464040 42 1 0 4.681303 8.595141 4.962341 43 1 0 5.015467 6.929183 5.502403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666176 5.438083 0.000000 4 O 2.788851 4.947762 4.241021 0.000000 5 H 2.788991 4.439258 4.573700 0.966397 0.000000 6 N 6.823716 5.659063 5.607469 4.195894 4.770237 7 N 6.501575 5.408255 3.607134 4.006555 4.650307 8 N 5.300188 5.475170 3.704112 2.859801 3.634234 9 N 2.600468 7.604859 4.749088 4.200897 4.252266 10 N 9.343126 14.555893 11.586455 11.712374 11.627762 11 C 7.252358 5.495321 4.847918 4.596912 5.172722 12 C 5.556678 5.620077 4.973695 3.037274 3.741692 13 C 4.266690 5.828260 2.986500 2.349751 3.198259 14 C 3.326734 4.911099 2.856010 1.406966 1.950820 15 C 4.522424 3.618354 2.364493 2.464191 2.521487 16 C 5.019730 2.345564 3.633170 2.789975 2.478399 17 C 6.301858 1.345108 4.093969 4.176471 3.809933 18 C 7.039432 2.371747 3.628543 5.064845 4.817325 19 C 6.701984 3.619357 2.369720 4.885616 4.835412 20 C 5.541029 4.073389 1.369610 3.766690 3.879837 21 C 2.808353 5.800298 2.875088 2.392891 2.691246 22 C 1.769991 6.632857 4.186568 2.862904 2.980097 23 C 1.685352 8.356841 6.605692 4.426675 4.360053 24 C 2.559463 8.496006 6.070920 4.893698 4.867565 25 C 3.989952 9.716630 7.075309 6.352776 6.303225 26 C 4.677054 10.781502 8.429557 7.296401 7.211760 27 C 6.055452 11.955330 9.444487 8.636679 8.544937 28 C 6.760643 12.169652 9.299057 9.129061 9.056281 29 C 6.313199 11.243971 8.095252 8.401960 8.359076 30 C 5.005410 9.991286 6.892863 7.019040 6.992254 31 C 8.184573 13.476625 10.543408 10.553629 10.473611 32 H 8.297038 5.787289 5.420692 5.614267 6.128192 33 H 4.994141 6.004526 5.570123 2.733159 3.434852 34 H 4.728585 2.553337 4.533218 2.447048 1.973306 35 H 8.024807 2.591471 4.539753 6.106669 5.795187 36 H 3.757340 6.091733 2.206358 3.374691 3.655258 37 H 2.418548 9.121793 7.673495 5.198264 5.086248 38 H 4.387434 10.811872 8.814644 7.138490 7.038165 39 H 6.741423 12.805487 10.470914 9.418903 9.309984 40 H 7.148842 11.607181 8.228083 9.035346 9.006328 41 H 4.959978 9.332149 5.951849 6.591663 6.598593 42 H 4.929360 6.230381 2.321332 3.301653 4.062583 43 H 3.917976 6.721331 3.881387 2.526364 3.471292 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008898 6.934579 6.033587 0.000000 10 N 15.562556 14.362242 13.533189 7.600052 0.000000 11 C 1.358469 1.319826 2.079596 8.010283 15.522497 12 C 1.319534 2.205980 1.346236 6.796222 14.317647 13 C 3.592254 2.429190 1.440073 4.678423 12.115599 14 C 4.339257 3.387229 2.478174 3.777715 11.369194 15 C 4.484236 3.304186 2.948238 4.633139 12.044130 16 C 4.466330 3.853247 3.562974 5.554152 12.879488 17 C 5.175832 4.475764 4.551803 6.587128 13.653607 18 C 5.878881 4.696989 5.042464 6.827819 13.627437 19 C 5.858565 4.228402 4.604942 6.124825 12.875597 20 C 5.189943 3.492839 3.580415 5.033285 12.100927 21 C 5.766491 4.600021 3.768221 2.378638 9.926685 22 C 6.740163 5.839801 4.851543 1.340486 8.896647 23 C 8.459951 7.970559 6.814782 2.304412 7.769063 24 C 8.869267 8.021114 7.003902 1.338563 6.855552 25 C 10.291824 9.329575 8.367545 2.436250 5.384959 26 C 11.286647 10.495418 9.453224 3.715340 4.829049 27 C 12.605791 11.717609 10.720579 4.856419 3.506367 28 C 13.013795 11.901013 11.020348 5.057156 2.591661 29 C 12.168466 10.892647 10.111040 4.213454 3.508884 30 C 10.799151 9.570949 8.760069 2.828938 4.829961 31 C 14.417889 13.252534 12.402493 6.455114 1.161968 32 H 2.151089 2.098854 3.121893 8.958532 16.437202 33 H 2.150367 3.232363 2.133119 6.585661 14.010062 34 H 4.282511 4.214488 3.689684 5.763115 13.109426 35 H 6.717987 5.601556 6.056177 7.743463 14.279685 36 H 6.272140 4.752632 4.177035 2.555343 9.723834 37 H 9.177208 8.868223 7.660483 3.341391 7.707836 38 H 11.132858 10.555490 9.428070 4.074914 5.627908 39 H 13.403216 12.623060 11.578174 5.820033 3.487772 40 H 12.667375 11.238208 10.562431 4.851951 3.491561 41 H 10.205214 8.823994 8.118614 2.465724 5.649231 42 H 4.204137 2.494602 2.050851 4.783276 11.989536 43 H 3.978235 3.228785 2.077001 4.574829 11.838747 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516956 0.000000 14 C 4.317934 3.259357 1.547363 0.000000 15 C 4.176827 3.770059 2.560720 1.564291 0.000000 16 C 4.341031 3.969536 3.594575 2.565990 1.398192 17 C 4.840351 4.971847 4.736708 3.836323 2.398409 18 C 5.238026 5.729049 5.117696 4.364876 2.800601 19 C 5.067274 5.565241 4.441383 3.859027 2.422321 20 C 4.526764 4.649209 3.162148 2.587254 1.395483 21 C 5.669349 4.641241 2.496301 1.476375 2.421693 22 C 6.831137 5.520484 3.575139 2.567058 3.605101 23 C 8.819946 7.177312 5.635648 4.726994 5.827998 24 C 9.022440 7.606593 5.685373 4.788729 5.745949 25 C 10.386087 9.031832 7.004752 6.157928 7.020543 26 C 11.494246 9.999762 8.124568 7.291090 8.226963 27 C 12.760313 11.322603 9.360002 8.550768 9.422815 28 C 13.024836 11.762107 9.617984 8.834739 9.577034 29 C 12.064685 10.958515 8.698875 7.932127 8.569134 30 C 10.721293 9.588326 7.357758 6.558977 7.239123 31 C 14.398505 13.170091 10.990352 10.229286 10.930834 32 H 1.081683 3.131402 4.451646 5.275505 4.929570 33 H 3.147698 1.080313 2.846973 3.368125 4.164596 34 H 4.487335 3.741673 3.832501 2.795765 2.180896 35 H 6.034921 6.692179 6.194110 5.448941 3.885064 36 H 5.947637 5.248851 2.897712 2.194043 2.665966 37 H 9.645529 7.894588 6.547235 5.672517 6.789791 38 H 11.467273 9.835026 8.168925 7.337271 8.364292 39 H 13.628219 12.107547 10.241296 9.438123 10.353625 40 H 12.455449 11.499252 9.150827 8.426985 8.943103 41 H 10.016145 9.045477 6.721319 5.948175 6.505882 42 H 3.742313 3.332304 1.087945 2.176228 2.831181 43 H 4.104084 2.767471 1.092849 2.152001 3.493099 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432476 1.396697 0.000000 19 C 2.793372 2.389752 1.381553 0.000000 20 C 2.397249 2.728359 2.376375 1.367623 0.000000 21 C 3.538765 4.670076 4.969518 4.258897 2.988587 22 C 4.475056 5.641381 6.060761 5.465131 4.278791 23 C 6.407981 7.592691 8.190929 7.761128 6.643894 24 C 6.518124 7.594727 7.960628 7.363563 6.287374 25 C 7.821831 8.807583 9.052846 8.396678 7.400248 26 C 8.936856 9.957306 10.296951 9.712496 8.709213 27 C 10.162062 11.118638 11.366825 10.739296 9.793530 28 C 10.404179 11.260081 11.336783 10.614725 9.749944 29 C 9.470540 10.263769 10.225152 9.429948 8.605560 30 C 8.146451 8.998028 9.027796 8.249641 7.355549 31 C 11.763461 12.570723 12.585936 11.845114 11.033466 32 H 4.996472 5.235799 5.486031 5.386780 5.083780 33 H 4.296647 5.442791 6.347434 6.234920 5.235032 34 H 1.083633 2.128759 3.398189 3.875454 3.399367 35 H 3.396844 2.140557 1.089773 2.175552 3.381698 36 H 3.941423 4.852675 4.840359 3.892214 2.682861 37 H 7.263819 8.453490 9.130963 8.773127 7.671969 38 H 8.977400 10.065949 10.544694 10.049591 9.003880 39 H 11.040481 12.020287 12.329408 11.745686 10.789643 40 H 9.890987 10.587143 10.407658 9.547433 8.813564 41 H 7.487240 8.271989 8.187370 7.333466 6.476618 42 H 4.065061 5.020002 5.103295 4.179709 2.924045 43 H 4.457958 5.693279 6.159409 5.491986 4.177803 21 22 23 24 25 21 C 0.000000 22 C 1.382771 0.000000 23 C 3.791318 2.424110 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805919 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420971 30 C 5.104951 4.162927 3.794452 2.477545 1.401569 31 C 8.794819 7.743730 6.620911 5.693594 4.222992 32 H 6.596964 7.810317 9.856889 10.014241 11.358247 33 H 4.651932 5.283657 6.628040 7.230478 8.675869 34 H 3.870698 4.582682 6.217581 6.558860 7.926770 35 H 6.001077 7.048103 9.122703 8.858999 9.887609 36 H 1.085264 2.090433 4.459575 3.869391 4.926439 37 H 4.837742 3.487081 1.081669 2.237861 2.942133 38 H 6.207808 4.844870 2.713529 2.746423 2.166888 39 H 8.157355 6.875237 5.058038 4.652630 3.404390 40 H 6.951781 6.188908 5.915339 4.624227 3.405289 41 H 4.473616 3.773297 4.068260 2.667123 2.148737 42 H 2.697284 3.899147 6.107995 5.916484 7.110840 43 H 2.776048 3.502011 5.234147 5.407112 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385509 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408944 1.384703 0.000000 31 C 3.715729 2.449768 1.429693 2.451710 3.716077 32 H 12.498054 13.747695 13.963583 12.959636 11.630594 33 H 9.530014 10.881061 11.436671 10.743322 9.373967 34 H 8.925900 10.206611 10.589892 9.770308 8.426575 35 H 11.126022 12.148560 12.065385 10.938635 9.797688 36 H 6.254015 7.325302 7.312778 6.220070 4.921222 37 H 2.886189 4.219586 5.268025 5.307094 4.317983 38 H 1.084590 2.129175 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875741 3.410291 2.158228 1.084544 2.147605 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317035 9.466550 9.573193 8.551174 7.264172 43 H 7.733756 8.983264 9.337810 8.524633 7.199322 31 32 33 34 35 31 C 0.000000 32 H 15.323266 0.000000 33 H 12.855357 4.163680 0.000000 34 H 11.975979 5.215669 3.842656 0.000000 35 H 13.269958 6.135862 7.332459 4.262472 0.000000 36 H 8.629826 6.780727 5.429483 4.509848 5.818836 37 H 6.599718 10.698034 7.239619 6.963539 10.046340 38 H 4.577037 12.501041 9.261628 8.836114 11.402378 39 H 2.671659 14.634833 11.600121 11.016316 13.111429 40 H 2.674215 13.300081 11.371140 10.291478 11.063124 41 H 4.594840 10.879699 8.942939 7.882149 8.945351 42 H 10.896129 4.584389 3.830803 4.536835 6.142245 43 H 10.712068 5.131592 2.761791 4.514540 7.243027 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610470 2.213231 0.000000 39 H 8.327078 4.661735 2.451591 0.000000 40 H 6.543071 6.332606 4.960174 4.304857 0.000000 41 H 4.110379 4.801786 4.301775 4.958854 2.479315 42 H 2.671488 7.083274 8.492036 10.401422 8.886597 43 H 3.318053 6.064236 7.698138 9.807351 9.053728 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682349 1.782904 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167533 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663526274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000082 0.000045 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2878 1740. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3174 3052. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000708 -0.000000170 0.000000741 2 9 -0.000001334 -0.000001618 0.000000683 3 9 -0.000001103 0.000000007 -0.000000216 4 8 -0.000000995 -0.000000979 0.000000049 5 1 0.000000918 -0.000000299 0.000000198 6 7 -0.000000926 -0.000000233 -0.000000654 7 7 -0.000001723 -0.000000042 -0.000001057 8 7 -0.000000438 0.000000006 -0.000000361 9 7 0.000000543 0.000000112 -0.000000424 10 7 0.000001780 0.000000710 0.000000765 11 6 -0.000000950 0.000000666 -0.000000720 12 6 -0.000001084 0.000000271 -0.000000863 13 6 -0.000000803 0.000000396 -0.000000564 14 6 -0.000000182 0.000001044 0.000000309 15 6 -0.000000981 -0.000000530 -0.000000095 16 6 -0.000000570 -0.000000378 0.000000343 17 6 -0.000001563 -0.000001509 -0.000000102 18 6 -0.000001991 -0.000000865 0.000000416 19 6 -0.000001265 -0.000000417 0.000000429 20 6 -0.000001542 -0.000000797 -0.000001073 21 6 -0.000000130 -0.000000486 -0.000000276 22 6 0.000000321 0.000000525 0.000000385 23 6 0.000001378 0.000000461 -0.000000122 24 6 0.000000929 0.000000102 0.000000547 25 6 0.000001083 0.000000340 0.000000413 26 6 0.000001867 0.000000100 0.000000022 27 6 0.000001734 0.000000441 0.000001011 28 6 0.000001520 0.000000394 0.000000448 29 6 0.000000996 0.000000800 0.000000162 30 6 0.000000881 0.000000164 0.000000054 31 6 0.000001997 0.000000274 -0.000000257 32 1 -0.000001802 -0.000000003 -0.000000840 33 1 -0.000000189 0.000000503 -0.000000146 34 1 -0.000000653 -0.000000731 0.000000750 35 1 -0.000002073 -0.000001597 0.000000282 36 1 -0.000000478 0.000000127 -0.000000401 37 1 0.000001680 0.000000232 0.000000451 38 1 0.000001908 0.000000579 0.000000674 39 1 0.000002327 0.000000588 0.000000459 40 1 0.000000808 0.000000221 -0.000000016 41 1 0.000000407 0.000000226 0.000000051 42 1 -0.000000717 0.000000415 -0.000000900 43 1 -0.000000291 0.000000949 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002327 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000875 RMS 0.000000163 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 25 DE= -7.73D-11 DEPred=-9.99D-11 R= 7.74D-01 Trust test= 7.74D-01 RLast= 2.16D-04 DXMaxT set to 1.26D-01 ITU= 0 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 --- 0.00073 0.00265 0.00327 0.00638 0.01017 Eigenvalues --- 0.01184 0.01501 0.01544 0.01720 0.01797 Eigenvalues --- 0.01817 0.01844 0.01872 0.02032 0.02074 Eigenvalues --- 0.02075 0.02137 0.02142 0.02168 0.02178 Eigenvalues --- 0.02182 0.02183 0.02209 0.02216 0.02224 Eigenvalues --- 0.02309 0.02416 0.02438 0.02497 0.02518 Eigenvalues --- 0.02564 0.04085 0.04232 0.04730 0.05363 Eigenvalues --- 0.05535 0.06329 0.06495 0.07174 0.07376 Eigenvalues --- 0.07627 0.08421 0.09388 0.11934 0.12793 Eigenvalues --- 0.15311 0.15728 0.15823 0.15924 0.15992 Eigenvalues --- 0.16002 0.16005 0.16015 0.16039 0.16127 Eigenvalues --- 0.16222 0.16505 0.19078 0.20976 0.22048 Eigenvalues --- 0.22561 0.23008 0.23388 0.23678 0.23801 Eigenvalues --- 0.23939 0.24183 0.24350 0.24750 0.25001 Eigenvalues --- 0.25121 0.25168 0.25294 0.25854 0.26450 Eigenvalues --- 0.27499 0.28367 0.32295 0.33114 0.34387 Eigenvalues --- 0.34548 0.34788 0.34964 0.35196 0.35324 Eigenvalues --- 0.35370 0.35416 0.35449 0.35536 0.35762 Eigenvalues --- 0.35817 0.35931 0.36178 0.36851 0.39964 Eigenvalues --- 0.40163 0.40771 0.41204 0.41813 0.42476 Eigenvalues --- 0.43397 0.44505 0.44768 0.45541 0.45813 Eigenvalues --- 0.46493 0.46592 0.46803 0.47181 0.48646 Eigenvalues --- 0.49380 0.50938 0.51608 0.52235 0.52399 Eigenvalues --- 0.54135 0.54511 0.55107 0.56321 0.57593 Eigenvalues --- 0.60259 0.65941 1.27051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.16675539D-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: 0.61419 0.38581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002664 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 3.34480 0.00000 -0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 -0.00000 0.00000 0.00000 2.58819 R5 1.82623 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 -0.00000 0.00000 0.00000 2.65878 R7 2.56713 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 0.00000 2.72134 R13 2.53315 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1.78542 0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91602 -0.00000 -0.00000 0.00000 0.00000 1.91602 A6 2.11197 0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 -0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 -0.00000 0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 -0.00000 0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 -0.00000 0.00000 1.92534 A13 2.21659 0.00000 -0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 -0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 -0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 0.00000 1.87834 A17 1.90949 0.00000 -0.00000 0.00000 0.00000 1.90949 A18 1.92191 0.00000 0.00000 -0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 -0.00000 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0.00000 0.00000 2.10855 A60 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 -0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 -0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 -0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 -0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 -0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 0.00000 2.07841 A72 2.09887 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 -0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 0.00000 0.00043 D4 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-0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.523158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198795 5.352531 7.722976 2 9 0 -0.353036 7.413160 1.487275 3 9 0 2.966466 10.152441 4.811428 4 8 0 2.742706 5.923943 5.048031 5 1 0 1.796880 5.734404 4.989640 6 7 0 5.148915 6.094973 1.614911 7 7 0 4.904290 8.154304 2.517130 8 7 0 4.749827 7.200361 3.460382 9 7 0 1.889752 7.722705 8.747281 10 7 0 -0.115175 9.158095 15.936211 11 6 0 5.141966 7.441099 1.432331 12 6 0 4.893882 5.982658 2.904683 13 6 0 4.426369 7.547110 4.820143 14 6 0 2.929935 7.315458 5.138501 15 6 0 2.021646 8.094500 4.130974 16 6 0 1.198404 7.391228 3.246315 17 6 0 0.432543 8.101833 2.334570 18 6 0 0.407845 9.498265 2.323088 19 6 0 1.253119 10.183145 3.174641 20 6 0 2.054951 9.486349 4.035996 21 6 0 2.579158 7.838790 6.473702 22 6 0 2.214459 7.117885 7.595908 23 6 0 1.759250 5.500522 9.343257 24 6 0 1.640893 6.844518 9.726366 25 6 0 1.266475 7.318413 11.067495 26 6 0 1.061465 6.428829 12.130118 27 6 0 0.705933 6.897848 13.384413 28 6 0 0.550894 8.274388 13.592684 29 6 0 0.755671 9.173223 12.537142 30 6 0 1.110448 8.693790 11.287471 31 6 0 0.183567 8.762086 14.885450 32 1 0 5.323288 7.910834 0.474986 33 1 0 4.805713 5.068011 3.472770 34 1 0 1.178597 6.308532 3.205829 35 1 0 -0.319285 9.997033 1.682683 36 1 0 2.596139 8.916411 6.601154 37 1 0 1.599220 4.618042 9.947927 38 1 0 1.181502 5.359939 11.990838 39 1 0 0.549076 6.204887 14.203618 40 1 0 0.635294 10.238398 12.701903 41 1 0 1.270387 9.380673 10.464056 42 1 0 4.681299 8.595165 4.962319 43 1 0 5.015480 6.929219 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045708 0.000000 3 F 5.666177 5.438083 0.000000 4 O 2.788850 4.947764 4.241019 0.000000 5 H 2.788995 4.439247 4.573701 0.966396 0.000000 6 N 6.823701 5.659096 5.607482 4.195880 4.770215 7 N 6.501574 5.408268 3.607148 4.006546 4.650292 8 N 5.300184 5.475184 3.704116 2.859791 3.634220 9 N 2.600468 7.604841 4.749091 4.200897 4.252274 10 N 9.343126 14.555863 11.586459 11.712374 11.627770 11 C 7.252351 5.495348 4.847935 4.596901 5.172703 12 C 5.556663 5.620100 4.973700 3.037259 3.741670 13 C 4.266697 5.828264 2.986493 2.349750 3.198256 14 C 3.326735 4.911099 2.856008 1.406967 1.950821 15 C 4.522417 3.618354 2.364492 2.464192 2.521483 16 C 5.019717 2.345564 3.633169 2.789978 2.478390 17 C 6.301844 1.345108 4.093969 4.176474 3.809925 18 C 7.039418 2.371748 3.628543 5.064847 4.817319 19 C 6.701977 3.619359 2.369721 4.885618 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879836 21 C 2.808353 5.800292 2.875090 2.392891 2.691253 22 C 1.769991 6.632844 4.186570 2.862904 2.980105 23 C 1.685352 8.356817 6.605693 4.426673 4.360057 24 C 2.559463 8.495983 6.070923 4.893697 4.867572 25 C 3.989952 9.716605 7.075313 6.352775 6.303232 26 C 4.677055 10.781458 8.429563 7.296400 7.211761 27 C 6.055453 11.955286 9.444493 8.636678 8.544939 28 C 6.760644 12.169624 9.299060 9.129060 9.056289 29 C 6.313200 11.243960 8.095254 8.401959 8.359090 30 C 5.005411 9.991278 6.892865 7.019041 6.992269 31 C 8.184573 13.476596 10.543411 10.553628 10.473619 32 H 8.297031 5.787318 5.420714 5.614256 6.128172 33 H 4.994119 6.004549 5.570122 2.733142 3.434829 34 H 4.728569 2.553337 4.533217 2.447051 1.973292 35 H 8.024791 2.591471 4.539753 6.106670 5.795181 36 H 3.757341 6.091729 2.206361 3.374691 3.655265 37 H 2.418547 9.121766 7.673496 5.198261 5.086250 38 H 4.387435 10.811816 8.814652 7.138489 7.038160 39 H 6.741424 12.805433 10.470920 9.418902 9.309981 40 H 7.148843 11.607182 8.228083 9.035346 9.006345 41 H 4.959978 9.332160 5.951849 6.591664 6.598613 42 H 4.929375 6.230377 2.321320 3.301654 4.062582 43 H 3.917985 6.721340 3.881374 2.526367 3.471295 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934587 6.033587 0.000000 10 N 15.562551 14.362255 13.533192 7.600052 0.000000 11 C 1.358469 1.319826 2.079596 8.010287 15.522505 12 C 1.319534 2.205980 1.346236 6.796213 14.317639 13 C 3.592254 2.429190 1.440073 4.678426 12.115604 14 C 4.339256 3.387230 2.478172 3.777715 11.369193 15 C 4.484250 3.304195 2.948245 4.633133 12.044121 16 C 4.466351 3.853256 3.562984 5.554140 12.879471 17 C 5.175863 4.475779 4.551817 6.587113 13.653583 18 C 5.878917 4.697009 5.042480 6.827805 13.627413 19 C 5.858596 4.228424 4.604956 6.124817 12.875582 20 C 5.189961 3.492854 3.580423 5.033283 12.100922 21 C 5.766490 4.600027 3.768222 2.378638 9.926684 22 C 6.740156 5.839806 4.851543 1.340486 8.896646 23 C 8.459937 7.970561 6.814779 2.304412 7.769064 24 C 8.869259 8.021121 7.003903 1.338563 6.855551 25 C 10.291817 9.329585 8.367547 2.436251 5.384959 26 C 11.286643 10.495433 9.453233 3.715341 4.829049 27 C 12.605788 11.717625 10.720587 4.856419 3.506367 28 C 13.013789 11.901024 11.020350 5.057156 2.591660 29 C 12.168458 10.892653 10.111036 4.213453 3.508884 30 C 10.799143 9.570954 8.760064 2.828937 4.829960 31 C 14.417884 13.252545 12.402495 6.455113 1.161968 32 H 2.151089 2.098854 3.121893 8.958539 16.437214 33 H 2.150367 3.232362 2.133118 6.585643 14.010042 34 H 4.282529 4.214494 3.689693 5.763100 13.109405 35 H 6.718026 5.601579 6.056194 7.743446 14.279654 36 H 6.272145 4.752643 4.177038 2.555343 9.723833 37 H 9.177190 8.868223 7.660478 3.341391 7.707839 38 H 11.132857 10.555509 9.428085 4.074917 5.627906 39 H 13.403214 12.623078 11.578186 5.820034 3.487771 40 H 12.667366 11.238211 10.562422 4.851949 3.491562 41 H 10.205203 8.823993 8.118603 2.465722 5.649231 42 H 4.204137 2.494601 2.050851 4.783290 11.989552 43 H 3.978236 3.228784 2.077002 4.574826 11.838745 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516956 0.000000 14 C 4.317935 3.259354 1.547362 0.000000 15 C 4.176842 3.770067 2.560719 1.564290 0.000000 16 C 4.341049 3.969551 3.594578 2.565990 1.398191 17 C 4.840379 4.971868 4.736712 3.836323 2.398409 18 C 5.238061 5.729072 5.117698 4.364875 2.800600 19 C 5.067307 5.565260 4.441383 3.859026 2.422323 20 C 4.526785 4.649220 3.162145 2.587253 1.395483 21 C 5.669354 4.641236 2.496302 1.476375 2.421690 22 C 6.831138 5.520474 3.575143 2.567059 3.605096 23 C 8.819941 7.177298 5.635654 4.726994 5.827990 24 C 9.022441 7.606583 5.685379 4.788729 5.745941 25 C 10.386090 9.031823 7.004758 6.157928 7.020535 26 C 11.494253 9.999758 8.124584 7.291091 8.226951 27 C 12.760321 11.322598 9.360016 8.550769 9.422803 28 C 13.024842 11.762098 9.617989 8.834738 9.577026 29 C 12.064687 10.958502 8.698870 7.932125 8.569131 30 C 10.721294 9.588313 7.357753 6.558976 7.239121 31 C 14.398511 13.170082 10.990356 10.229285 10.930826 32 H 1.081683 3.131402 4.451646 5.275507 4.929586 33 H 3.147698 1.080313 2.846971 3.368119 4.164601 34 H 4.487349 3.741687 3.832507 2.795766 2.180895 35 H 6.034960 6.692204 6.194111 5.448940 3.885063 36 H 5.947648 5.248850 2.897710 2.194043 2.665965 37 H 9.645521 7.894571 6.547241 5.672516 6.789782 38 H 11.467283 9.835027 8.168950 7.337275 8.364277 39 H 13.628229 12.107545 10.241316 9.438125 10.353611 40 H 12.455450 11.499236 9.150815 8.426981 8.943104 41 H 10.016143 9.045459 6.721304 5.948171 6.505886 42 H 3.742312 3.332304 1.087945 2.176228 2.831176 43 H 4.104083 2.767473 1.092848 2.152000 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432476 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728358 2.376374 1.367623 0.000000 21 C 3.538760 4.670071 4.969513 4.258895 2.988587 22 C 4.475046 5.641370 6.060750 5.465125 4.278789 23 C 6.407965 7.592672 8.190910 7.761118 6.643890 24 C 6.518109 7.594709 7.960610 7.363552 6.287371 25 C 7.821815 8.807563 9.052826 8.396667 7.400244 26 C 8.936830 9.957272 10.296917 9.712476 8.709205 27 C 10.162037 11.118604 11.366791 10.739276 9.793523 28 C 10.404162 11.260059 11.336760 10.614711 9.749940 29 C 9.470533 10.263760 10.225143 9.429943 8.605560 30 C 8.146446 8.998022 9.027790 8.249639 7.355550 31 C 11.763443 12.570700 12.585912 11.845100 11.033462 32 H 4.996490 5.235830 5.486073 5.386818 5.083804 33 H 4.296661 5.442811 6.347454 6.234934 5.235038 34 H 1.083633 2.128759 3.398189 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381697 36 H 3.941420 4.852672 4.840355 3.892211 2.682862 37 H 7.263802 8.453469 9.130943 8.773116 7.671964 38 H 8.977366 10.065905 10.544652 10.049566 9.003871 39 H 11.040449 12.020245 12.329366 11.745661 10.789633 40 H 9.890987 10.587144 10.407658 9.547434 8.813566 41 H 7.487246 8.271998 8.187378 7.333473 6.476624 42 H 4.065057 5.019997 5.103287 4.179700 2.924036 43 H 4.457964 5.693285 6.159410 5.491982 4.177798 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791318 2.424110 0.000000 24 C 3.528277 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477545 1.401569 31 C 8.794818 7.743729 6.620912 5.693594 4.222992 32 H 6.596971 7.810320 9.856885 10.014244 11.358254 33 H 4.651920 5.283639 6.628018 7.230458 8.675849 34 H 3.870692 4.582669 6.217561 6.558842 7.926751 35 H 6.001071 7.048090 9.122681 8.858978 9.887585 36 H 1.085264 2.090433 4.459575 3.869391 4.926439 37 H 4.837741 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844873 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652631 3.404389 40 H 6.951778 6.188906 5.915340 4.624227 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697291 3.899160 6.108011 5.916501 7.110858 43 H 2.776042 3.502010 5.234154 5.407114 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385509 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408944 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498063 13.747705 13.963592 12.959643 11.630600 33 H 9.530000 10.881046 11.436652 10.743298 9.373943 34 H 8.925869 10.206581 10.589871 9.770299 8.426567 35 H 11.125981 12.148519 12.065357 10.938623 9.797679 36 H 6.254018 7.325304 7.312778 6.220067 4.921219 37 H 2.886190 4.219587 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317065 9.466578 9.573210 8.551179 7.264176 43 H 7.733773 8.983277 9.337809 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323277 0.000000 33 H 12.855337 4.163680 0.000000 34 H 11.975957 5.215681 3.842672 0.000000 35 H 13.269928 6.135910 7.332481 4.262471 0.000000 36 H 8.629825 6.780741 5.429474 4.509844 5.818831 37 H 6.599720 10.698026 7.239594 6.963517 10.046316 38 H 4.577036 12.501052 9.261620 8.836076 11.402327 39 H 2.671659 14.634844 11.600109 11.016279 13.111378 40 H 2.674216 13.300088 11.371112 10.291475 11.063123 41 H 4.594840 10.879703 8.942911 7.882153 8.945360 42 H 10.896145 4.584388 3.830803 4.536835 6.142238 43 H 10.712066 5.131591 2.761793 4.514551 7.243028 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213230 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543065 6.332610 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958854 2.479314 42 H 2.671493 7.083291 8.492076 10.401457 8.886593 43 H 3.318041 6.064244 7.698170 9.807373 9.053701 41 42 43 41 H 0.000000 42 H 6.520771 0.000000 43 H 6.682316 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585071 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662624476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000026 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2163 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000789 0.000000092 0.000000518 2 9 -0.000001371 -0.000001494 0.000000708 3 9 -0.000001212 -0.000000008 -0.000000426 4 8 -0.000000331 -0.000000232 0.000000193 5 1 0.000000273 -0.000000344 0.000000302 6 7 -0.000001038 0.000000126 -0.000000806 7 7 -0.000001159 -0.000000139 -0.000000835 8 7 -0.000000983 0.000000248 -0.000000342 9 7 0.000000476 0.000000135 -0.000000045 10 7 0.000001905 0.000000619 0.000000500 11 6 -0.000001267 0.000000360 -0.000000986 12 6 -0.000000552 0.000000350 -0.000000486 13 6 -0.000000598 0.000000308 -0.000000583 14 6 -0.000000399 0.000000060 0.000000313 15 6 -0.000000936 -0.000000216 -0.000000278 16 6 -0.000000791 -0.000000624 0.000000296 17 6 -0.000001463 -0.000001194 0.000000166 18 6 -0.000001822 -0.000001266 0.000000190 19 6 -0.000001562 -0.000000549 0.000000062 20 6 -0.000001368 -0.000000711 -0.000000334 21 6 -0.000000099 -0.000000248 -0.000000364 22 6 0.000000352 0.000000260 0.000000050 23 6 0.000001276 0.000000328 0.000000191 24 6 0.000000872 0.000000138 0.000000445 25 6 0.000001169 0.000000302 0.000000326 26 6 0.000001776 0.000000334 0.000000223 27 6 0.000001864 0.000000581 0.000000669 28 6 0.000001571 0.000000399 0.000000346 29 6 0.000000978 0.000000473 0.000000220 30 6 0.000000860 0.000000186 0.000000080 31 6 0.000001785 0.000000435 0.000000168 32 1 -0.000001790 0.000000010 -0.000000907 33 1 -0.000000206 0.000000368 -0.000000262 34 1 -0.000000661 -0.000000783 0.000000531 35 1 -0.000002094 -0.000001465 0.000000286 36 1 -0.000000458 0.000000127 -0.000000340 37 1 0.000001683 0.000000249 0.000000514 38 1 0.000001973 0.000000451 0.000000586 39 1 0.000002331 0.000000553 0.000000574 40 1 0.000000763 0.000000303 0.000000025 41 1 0.000000402 0.000000237 -0.000000019 42 1 -0.000000813 0.000000468 -0.000000851 43 1 -0.000000120 0.000000775 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000077 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= -2.41D-11 DEPred=-3.52D-11 R= 6.84D-01 Trust test= 6.84D-01 RLast= 8.98D-05 DXMaxT set to 1.26D-01 ITU= 0 0 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 --- 0.00088 0.00264 0.00345 0.00582 0.00867 Eigenvalues --- 0.01191 0.01501 0.01554 0.01715 0.01797 Eigenvalues --- 0.01820 0.01886 0.01899 0.02032 0.02074 Eigenvalues --- 0.02076 0.02137 0.02142 0.02159 0.02165 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02229 Eigenvalues --- 0.02308 0.02412 0.02436 0.02495 0.02521 Eigenvalues --- 0.02566 0.04176 0.04297 0.04757 0.05366 Eigenvalues --- 0.05525 0.06393 0.06512 0.07111 0.07375 Eigenvalues --- 0.07682 0.08419 0.09445 0.11663 0.12720 Eigenvalues --- 0.15140 0.15726 0.15888 0.15925 0.15954 Eigenvalues --- 0.15997 0.16004 0.16006 0.16045 0.16110 Eigenvalues --- 0.16242 0.16405 0.18762 0.21124 0.22038 Eigenvalues --- 0.22585 0.22992 0.23392 0.23620 0.23728 Eigenvalues --- 0.23882 0.24209 0.24481 0.24782 0.24969 Eigenvalues --- 0.25079 0.25156 0.25305 0.25847 0.26307 Eigenvalues --- 0.27605 0.28512 0.32497 0.33231 0.34347 Eigenvalues --- 0.34703 0.34776 0.34963 0.35198 0.35318 Eigenvalues --- 0.35369 0.35382 0.35451 0.35540 0.35787 Eigenvalues --- 0.35841 0.35935 0.36525 0.36835 0.40091 Eigenvalues --- 0.40322 0.40659 0.41183 0.41855 0.42470 Eigenvalues --- 0.43137 0.43988 0.44740 0.45548 0.45942 Eigenvalues --- 0.46536 0.46580 0.46827 0.47053 0.48826 Eigenvalues --- 0.49435 0.51371 0.51677 0.52376 0.52643 Eigenvalues --- 0.54241 0.54723 0.54803 0.56148 0.57342 Eigenvalues --- 0.60318 0.66970 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.92833191D-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: 0.65720 0.34280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001398 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 3.34480 0.00000 -0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 -0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 -0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 0.00000 2.49356 R9 2.55189 0.00000 -0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 0.00000 -0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 -0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 -0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 -0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 -0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 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D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.395477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198788 5.352532 7.722976 2 9 0 -0.353026 7.413164 1.487259 3 9 0 2.966463 10.152442 4.811430 4 8 0 2.742696 5.923944 5.048032 5 1 0 1.796870 5.734407 4.989634 6 7 0 5.148911 6.094967 1.614917 7 7 0 4.904299 8.154299 2.517136 8 7 0 4.749823 7.200358 3.460387 9 7 0 1.889746 7.722707 8.747282 10 7 0 -0.115164 9.158089 15.936218 11 6 0 5.141977 7.441093 1.432338 12 6 0 4.893869 5.982654 2.904688 13 6 0 4.426362 7.547109 4.820147 14 6 0 2.929926 7.315460 5.138501 15 6 0 2.021643 8.094503 4.130969 16 6 0 1.198405 7.391232 3.246307 17 6 0 0.432551 8.101838 2.334556 18 6 0 0.407857 9.498270 2.323072 19 6 0 1.253127 10.183149 3.174629 20 6 0 2.054952 9.486351 4.035990 21 6 0 2.579149 7.838792 6.473702 22 6 0 2.214452 7.117887 7.595908 23 6 0 1.759247 5.500524 9.343257 24 6 0 1.640890 6.844519 9.726367 25 6 0 1.266476 7.318413 11.067497 26 6 0 1.061486 6.428829 12.130125 27 6 0 0.705958 6.897847 13.384421 28 6 0 0.550900 8.274385 13.592689 29 6 0 0.755656 9.173219 12.537143 30 6 0 1.110431 8.693789 11.287470 31 6 0 0.183576 8.762081 14.885455 32 1 0 5.323307 7.910828 0.474995 33 1 0 4.805690 5.068008 3.472775 34 1 0 1.178595 6.308536 3.205823 35 1 0 -0.319267 9.997038 1.682660 36 1 0 2.596130 8.916413 6.601153 37 1 0 1.599217 4.618043 9.947927 38 1 0 1.181539 5.359940 11.990847 39 1 0 0.549117 6.204886 14.203629 40 1 0 0.635266 10.238394 12.701901 41 1 0 1.270354 9.380671 10.464052 42 1 0 4.681292 8.595165 4.962321 43 1 0 5.015470 6.929220 5.502409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045716 0.000000 3 F 5.666177 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789000 4.439247 4.573701 0.966396 0.000000 6 N 6.823695 5.659086 5.607484 4.195879 4.770210 7 N 6.501573 5.408272 3.607155 4.006551 4.650295 8 N 5.300179 5.475179 3.704118 2.859791 3.634218 9 N 2.600469 7.604853 4.749091 4.200895 4.252279 10 N 9.343125 14.555884 11.586461 11.712372 11.627776 11 C 7.252349 5.495348 4.847941 4.596904 5.172704 12 C 5.556655 5.620087 4.973700 3.037255 3.741662 13 C 4.266693 5.828262 2.986493 2.349750 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618353 2.364492 2.464193 2.521484 16 C 5.019723 2.345564 3.633169 2.789978 2.478390 17 C 6.301851 1.345108 4.093970 4.176475 3.809925 18 C 7.039427 2.371749 3.628544 5.064848 4.817320 19 C 6.701984 3.619360 2.369721 4.885620 4.835411 20 C 5.541030 4.073388 1.369612 3.766691 3.879836 21 C 2.808353 5.800296 2.875089 2.392891 2.691255 22 C 1.769991 6.632852 4.186569 2.862903 2.980110 23 C 1.685351 8.356829 6.605693 4.426671 4.360063 24 C 2.559463 8.495997 6.070923 4.893695 4.867578 25 C 3.989952 9.716622 7.075314 6.352773 6.303238 26 C 4.677054 10.781482 8.429563 7.296397 7.211769 27 C 6.055452 11.955311 9.444494 8.636676 8.544947 28 C 6.760643 12.169643 9.299062 9.129058 9.056295 29 C 6.313199 11.243972 8.095257 8.401958 8.359093 30 C 5.005410 9.991288 6.892868 7.019039 6.992272 31 C 8.184572 13.476616 10.543413 10.553626 10.473624 32 H 8.297031 5.787323 5.420721 5.614261 6.128175 33 H 4.994106 6.004530 5.570119 2.733131 3.434814 34 H 4.728573 2.553337 4.533217 2.447051 1.973290 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091731 2.206360 3.374691 3.655266 37 H 2.418546 9.121779 7.673496 5.198258 5.086256 38 H 4.387434 10.811845 8.814651 7.138487 7.038170 39 H 6.741423 12.805462 10.470920 9.418899 9.309991 40 H 7.148842 11.607190 8.228087 9.035345 9.006347 41 H 4.959978 9.332162 5.951853 6.591663 6.598614 42 H 4.929372 6.230373 2.321319 3.301655 4.062582 43 H 3.917979 6.721338 3.881372 2.526369 3.471297 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934589 6.033585 0.000000 10 N 15.562547 14.362255 13.533188 7.600052 0.000000 11 C 1.358469 1.319826 2.079596 8.010288 15.522504 12 C 1.319534 2.205980 1.346236 6.796208 14.317632 13 C 3.592255 2.429190 1.440073 4.678423 12.115599 14 C 4.339256 3.387234 2.478172 3.777714 11.369193 15 C 4.484247 3.304200 2.948243 4.633139 12.044130 16 C 4.466345 3.853260 3.562981 5.554148 12.879483 17 C 5.175854 4.475782 4.551813 6.587125 13.653602 18 C 5.878907 4.697011 5.042475 6.827818 13.627436 19 C 5.858589 4.228426 4.604952 6.124828 12.875602 20 C 5.189958 3.492859 3.580421 5.033290 12.100933 21 C 5.766489 4.600031 3.768221 2.378638 9.926685 22 C 6.740153 5.839807 4.851540 1.340486 8.896646 23 C 8.459930 7.970559 6.814773 2.304412 7.769063 24 C 8.869254 8.021121 7.003898 1.338563 6.855551 25 C 10.291812 9.329584 8.367543 2.436251 5.384959 26 C 11.286634 10.495428 9.453224 3.715341 4.829049 27 C 12.605779 11.717620 10.720579 4.856419 3.506366 28 C 13.013785 11.901024 11.020346 5.057156 2.591660 29 C 12.168457 10.892657 10.111036 4.213454 3.508884 30 C 10.799142 9.570958 8.760065 2.828937 4.829960 31 C 14.417879 13.252545 12.402491 6.455113 1.161968 32 H 2.151090 2.098854 3.121893 8.958541 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010031 34 H 4.282523 4.214499 3.689690 5.763106 13.109414 35 H 6.718015 5.601578 6.056187 7.743462 14.279685 36 H 6.272145 4.752648 4.177039 2.555344 9.723834 37 H 9.177182 8.868220 7.660472 3.341391 7.707837 38 H 11.132845 10.555501 9.428072 4.074916 5.627906 39 H 13.403203 12.623072 11.578175 5.820033 3.487771 40 H 12.667368 11.238218 10.562426 4.851950 3.491562 41 H 10.205207 8.824002 8.118608 2.465723 5.649231 42 H 4.204137 2.494599 2.050851 4.783288 11.989550 43 H 3.978238 3.228782 2.077002 4.574819 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516956 0.000000 14 C 4.317939 3.259351 1.547362 0.000000 15 C 4.176845 3.770060 2.560718 1.564291 0.000000 16 C 4.341051 3.969540 3.594576 2.565990 1.398191 17 C 4.840379 4.971856 4.736709 3.836324 2.398409 18 C 5.238060 5.729061 5.117694 4.364875 2.800600 19 C 5.067307 5.565252 4.441380 3.859027 2.422323 20 C 4.526788 4.649214 3.162143 2.587253 1.395483 21 C 5.669356 4.641233 2.496301 1.476375 2.421693 22 C 6.831138 5.520469 3.575140 2.567058 3.605101 23 C 8.819938 7.177289 5.635649 4.726992 5.827995 24 C 9.022440 7.606576 5.685374 4.788728 5.745947 25 C 10.386089 9.031816 7.004753 6.157928 7.020542 26 C 11.494247 9.999746 8.124575 7.291090 8.226960 27 C 12.760316 11.322588 9.360007 8.550768 9.422812 28 C 13.024841 11.762091 9.617984 8.834738 9.577034 29 C 12.064691 10.958499 8.698870 7.932126 8.569137 30 C 10.721298 9.588310 7.357753 6.558976 7.239127 31 C 14.398511 13.170075 10.990351 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275512 4.929591 33 H 3.147698 1.080313 2.846971 3.368111 4.164589 34 H 4.487352 3.741677 3.832505 2.795765 2.180895 35 H 6.034956 6.692191 6.194107 5.448940 3.885063 36 H 5.947651 5.248848 2.897710 2.194042 2.665967 37 H 9.645517 7.894562 6.547236 5.672514 6.789787 38 H 11.467274 9.835012 8.168937 7.337272 8.364287 39 H 13.628222 12.107532 10.241304 9.438123 10.353620 40 H 12.455456 11.499236 9.150818 8.426983 8.943109 41 H 10.016151 9.045461 6.721309 5.948173 6.505889 42 H 3.742310 3.332305 1.087945 2.176228 2.831173 43 H 4.104083 2.767477 1.092848 2.152000 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432476 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728358 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969518 4.258899 2.988590 22 C 4.475052 5.641378 6.060759 5.465133 4.278794 23 C 6.407973 7.592683 8.190923 7.761128 6.643895 24 C 6.518118 7.594722 7.960625 7.363564 6.287377 25 C 7.821825 8.807579 9.052843 8.396681 7.400253 26 C 8.936844 9.957293 10.296940 9.712494 8.709215 27 C 10.162052 11.118626 11.366816 10.739295 9.793534 28 C 10.404174 11.260076 11.336781 10.614729 9.749950 29 C 9.470541 10.263773 10.225158 9.429958 8.605569 30 C 8.146453 8.998032 9.027803 8.249651 7.355558 31 C 11.763455 12.570719 12.585935 11.845118 11.033472 32 H 4.996496 5.235834 5.486075 5.386821 5.083809 33 H 4.296645 5.442794 6.347438 6.234923 5.235029 34 H 1.083633 2.128759 3.398189 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682865 37 H 7.263810 8.453481 9.130956 8.773126 7.671969 38 H 8.977383 10.065929 10.544678 10.049586 9.003881 39 H 11.040466 12.020270 12.329394 11.745682 10.789644 40 H 9.890992 10.587153 10.407670 9.547446 8.813574 41 H 7.487248 8.272002 8.187385 7.333481 6.476630 42 H 4.065054 5.019992 5.103282 4.179695 2.924033 43 H 4.457963 5.693283 6.159408 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776017 2.420577 28 C 7.415086 6.329793 5.216520 4.263923 2.793300 29 C 6.470791 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794818 7.743729 6.620911 5.693593 4.222991 32 H 6.596975 7.810322 9.856884 10.014245 11.358254 33 H 4.651913 5.283630 6.628004 7.230447 8.675838 34 H 3.870694 4.582673 6.217567 6.558849 7.926758 35 H 6.001077 7.048101 9.122697 8.858996 9.887607 36 H 1.085264 2.090433 4.459575 3.869391 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844872 2.713530 2.746425 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624227 3.405289 41 H 4.473614 3.773296 4.068260 2.667122 2.148737 42 H 2.697291 3.899158 6.108008 5.916498 7.110854 43 H 2.776039 3.502004 5.234145 5.407105 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498059 13.747703 13.963593 12.959648 11.630605 33 H 9.529984 10.881031 11.436641 10.743291 9.373936 34 H 8.925881 10.206593 10.589880 9.770303 8.426571 35 H 11.126011 12.148551 12.065384 10.938644 9.797697 36 H 6.254017 7.325304 7.312779 6.220070 4.921222 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317056 9.466570 9.573207 8.551181 7.264179 43 H 7.733757 8.983262 9.337798 8.524613 7.199303 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855325 4.163680 0.000000 34 H 11.975966 5.215688 3.842654 0.000000 35 H 13.269957 6.135908 7.332464 4.262471 0.000000 36 H 8.629826 6.780746 5.429468 4.509844 5.818837 37 H 6.599719 10.698024 7.239580 6.963523 10.046333 38 H 4.577035 12.501045 9.261601 8.836091 11.402360 39 H 2.671658 14.634839 11.600092 11.016293 13.111413 40 H 2.674216 13.300095 11.371108 10.291477 11.063140 41 H 4.594839 10.879712 8.942908 7.882152 8.945370 42 H 10.896142 4.584386 3.830804 4.536832 6.142232 43 H 10.712056 5.131590 2.761799 4.514551 7.243025 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543069 6.332608 4.960174 4.304857 0.000000 41 H 4.110377 4.801787 4.301775 4.958854 2.479314 42 H 2.671493 7.083287 8.492064 10.401446 8.886599 43 H 3.318039 6.064235 7.698149 9.807354 9.053701 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682320 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585071 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660965672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2802 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000824 0.000000170 0.000000386 2 9 -0.000001348 -0.000001452 0.000000669 3 9 -0.000001297 -0.000000088 -0.000000551 4 8 0.000000056 0.000000003 0.000000111 5 1 -0.000000056 -0.000000365 0.000000366 6 7 -0.000001048 0.000000166 -0.000000649 7 7 -0.000001089 0.000000122 -0.000000886 8 7 -0.000000960 0.000000154 -0.000000683 9 7 0.000000518 0.000000157 -0.000000093 10 7 0.000001950 0.000000571 0.000000362 11 6 -0.000001415 0.000000316 -0.000000819 12 6 -0.000000449 0.000000230 -0.000000374 13 6 -0.000000710 0.000000248 -0.000000496 14 6 -0.000000420 0.000000037 0.000000008 15 6 -0.000000805 -0.000000516 -0.000000066 16 6 -0.000000837 -0.000000679 0.000000276 17 6 -0.000001408 -0.000000994 0.000000354 18 6 -0.000001668 -0.000001267 0.000000221 19 6 -0.000001811 -0.000000824 -0.000000180 20 6 -0.000001271 -0.000000416 -0.000000138 21 6 -0.000000131 -0.000000086 -0.000000509 22 6 0.000000266 0.000000175 0.000000207 23 6 0.000001274 0.000000248 0.000000251 24 6 0.000000855 0.000000135 0.000000549 25 6 0.000001170 0.000000375 0.000000233 26 6 0.000001740 0.000000410 0.000000319 27 6 0.000001868 0.000000643 0.000000559 28 6 0.000001598 0.000000364 0.000000268 29 6 0.000001003 0.000000354 0.000000261 30 6 0.000000864 0.000000153 0.000000049 31 6 0.000001696 0.000000540 0.000000434 32 1 -0.000001780 0.000000018 -0.000000928 33 1 -0.000000206 0.000000319 -0.000000316 34 1 -0.000000677 -0.000000804 0.000000460 35 1 -0.000002102 -0.000001443 0.000000344 36 1 -0.000000467 0.000000146 -0.000000282 37 1 0.000001656 0.000000216 0.000000565 38 1 0.000001977 0.000000379 0.000000551 39 1 0.000002312 0.000000526 0.000000623 40 1 0.000000761 0.000000349 0.000000046 41 1 0.000000425 0.000000247 -0.000000034 42 1 -0.000000816 0.000000497 -0.000000853 43 1 -0.000000041 0.000000662 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000819 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 0.000000050 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 27 DE= -2.59D-11 DEPred=-8.40D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 4.26D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 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 --- 0.00101 0.00260 0.00345 0.00586 0.00817 Eigenvalues --- 0.01213 0.01510 0.01565 0.01711 0.01797 Eigenvalues --- 0.01820 0.01856 0.01909 0.02033 0.02074 Eigenvalues --- 0.02075 0.02129 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02184 0.02209 0.02215 0.02233 Eigenvalues --- 0.02313 0.02414 0.02448 0.02496 0.02525 Eigenvalues --- 0.02569 0.04191 0.04324 0.04753 0.05402 Eigenvalues --- 0.05517 0.06412 0.06518 0.07189 0.07363 Eigenvalues --- 0.07694 0.08421 0.09448 0.11810 0.12706 Eigenvalues --- 0.15229 0.15710 0.15840 0.15918 0.15929 Eigenvalues --- 0.15997 0.16003 0.16006 0.16044 0.16109 Eigenvalues --- 0.16213 0.16442 0.18737 0.21084 0.22031 Eigenvalues --- 0.22586 0.22977 0.23304 0.23578 0.23695 Eigenvalues --- 0.23903 0.24187 0.24514 0.24759 0.24961 Eigenvalues --- 0.25074 0.25163 0.25328 0.25848 0.26330 Eigenvalues --- 0.27587 0.28554 0.32395 0.33261 0.34315 Eigenvalues --- 0.34519 0.34789 0.34964 0.35198 0.35318 Eigenvalues --- 0.35364 0.35377 0.35451 0.35541 0.35785 Eigenvalues --- 0.35844 0.35944 0.36422 0.36862 0.40144 Eigenvalues --- 0.40303 0.40523 0.41173 0.41841 0.42470 Eigenvalues --- 0.43005 0.43984 0.44770 0.45544 0.45872 Eigenvalues --- 0.46562 0.46632 0.46812 0.47075 0.48729 Eigenvalues --- 0.49452 0.51364 0.51717 0.52390 0.52416 Eigenvalues --- 0.54235 0.54490 0.55117 0.55977 0.57206 Eigenvalues --- 0.60295 0.66167 1.26848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.12261054D-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= 1.00500948D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001555 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 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2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 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D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.527029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198791 5.352529 7.722979 2 9 0 -0.353031 7.413150 1.487270 3 9 0 2.966465 10.152436 4.811428 4 8 0 2.742704 5.923938 5.048036 5 1 0 1.796879 5.734399 4.989640 6 7 0 5.148904 6.094989 1.614901 7 7 0 4.904302 8.154314 2.517138 8 7 0 4.749824 7.200365 3.460381 9 7 0 1.889752 7.722704 8.747284 10 7 0 -0.115170 9.158098 15.936214 11 6 0 5.141973 7.441117 1.432333 12 6 0 4.893867 5.982666 2.904672 13 6 0 4.426367 7.547107 4.820145 14 6 0 2.929933 7.315454 5.138503 15 6 0 2.021646 8.094495 4.130973 16 6 0 1.198406 7.391222 3.246314 17 6 0 0.432548 8.101826 2.334565 18 6 0 0.407853 9.498258 2.323079 19 6 0 1.253125 10.183139 3.174633 20 6 0 2.054952 9.486343 4.035992 21 6 0 2.579157 7.838787 6.473704 22 6 0 2.214458 7.117884 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318414 11.067498 26 6 0 1.061463 6.428830 12.130121 27 6 0 0.705932 6.897850 13.384416 28 6 0 0.550896 8.274390 13.592687 29 6 0 0.755675 9.173224 12.537145 30 6 0 1.110451 8.693791 11.287473 31 6 0 0.183570 8.762088 14.885452 32 1 0 5.323302 7.910858 0.474994 33 1 0 4.805686 5.068015 3.472752 34 1 0 1.178596 6.308526 3.205832 35 1 0 -0.319274 9.997024 1.682669 36 1 0 2.596138 8.916408 6.601154 37 1 0 1.599217 4.618042 9.947930 38 1 0 1.181497 5.359939 11.990841 39 1 0 0.549073 6.204889 14.203620 40 1 0 0.635301 10.238400 12.701906 41 1 0 1.270391 9.380673 10.464059 42 1 0 4.681297 8.595162 4.962324 43 1 0 5.015479 6.929214 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438084 0.000000 4 O 2.788848 4.947766 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659075 5.607469 4.195887 4.770215 7 N 6.501582 5.408281 3.607142 4.006560 4.650304 8 N 5.300189 5.475178 3.704109 2.859797 3.634222 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343125 14.555871 11.586459 11.712372 11.627774 11 C 7.252361 5.495350 4.847924 4.596915 5.172714 12 C 5.556671 5.620075 4.973689 3.037262 3.741665 13 C 4.266698 5.828263 2.986491 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364492 2.464193 2.521484 16 C 5.019718 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039421 2.371749 3.628544 5.064848 4.817320 19 C 6.701980 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369611 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980109 23 C 1.685351 8.356819 6.605693 4.426671 4.360060 24 C 2.559463 8.495988 6.070923 4.893695 4.867576 25 C 3.989952 9.716611 7.075313 6.352773 6.303236 26 C 4.677054 10.781463 8.429563 7.296397 7.211765 27 C 6.055453 11.955292 9.444494 8.636676 8.544943 28 C 6.760643 12.169631 9.299061 9.129058 9.056293 29 C 6.313200 11.243968 8.095255 8.401958 8.359095 30 C 5.005411 9.991286 6.892865 7.019039 6.992274 31 C 8.184573 13.476604 10.543412 10.553626 10.473623 32 H 8.297043 5.787329 5.420703 5.614273 6.128186 33 H 4.994125 6.004511 5.570110 2.733133 3.434812 34 H 4.728568 2.553337 4.533217 2.447052 1.973288 35 H 8.024795 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673496 5.198258 5.086253 38 H 4.387435 10.811819 8.814653 7.138487 7.038163 39 H 6.741423 12.805438 10.470921 9.418899 9.309985 40 H 7.148843 11.607191 8.228084 9.035345 9.006350 41 H 4.959979 9.332169 5.951850 6.591663 6.598619 42 H 4.929373 6.230378 2.321319 3.301655 4.062582 43 H 3.917988 6.721337 3.881374 2.526368 3.471296 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934588 6.033588 0.000000 10 N 15.562555 14.362252 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010289 15.522504 12 C 1.319534 2.205980 1.346236 6.796216 14.317643 13 C 3.592255 2.429190 1.440074 4.678426 12.115603 14 C 4.339256 3.387237 2.478173 3.777714 11.369193 15 C 4.484237 3.304201 2.948239 4.633136 12.044125 16 C 4.466337 3.853268 3.562979 5.554143 12.879476 17 C 5.175840 4.475787 4.551809 6.587119 13.653592 18 C 5.878888 4.697010 5.042468 6.827812 13.627425 19 C 5.858569 4.228419 4.604943 6.124824 12.875593 20 C 5.189942 3.492852 3.580413 5.033287 12.100928 21 C 5.766489 4.600029 3.768221 2.378638 9.926685 22 C 6.740160 5.839809 4.851544 1.340486 8.896646 23 C 8.459946 7.970566 6.814783 2.304412 7.769064 24 C 8.869265 8.021123 7.003905 1.338563 6.855551 25 C 10.291822 9.329585 8.367549 2.436251 5.384959 26 C 11.286650 10.495435 9.453235 3.715342 4.829049 27 C 12.605795 11.717625 10.720589 4.856420 3.506366 28 C 13.013793 11.901023 11.020351 5.057156 2.591660 29 C 12.168460 10.892650 10.111036 4.213453 3.508884 30 C 10.799145 9.570952 8.760064 2.828937 4.829960 31 C 14.417888 13.252543 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958541 16.437212 33 H 2.150368 3.232362 2.133117 6.585646 14.010050 34 H 4.282523 4.214513 3.689694 5.763101 13.109406 35 H 6.717994 5.601577 6.056180 7.743456 14.279671 36 H 6.272140 4.752641 4.177035 2.555344 9.723834 37 H 9.177201 8.868228 7.660483 3.341391 7.707839 38 H 11.132868 10.555513 9.428089 4.074917 5.627906 39 H 13.403222 12.623079 11.578189 5.820034 3.487771 40 H 12.667366 11.238206 10.562421 4.851949 3.491562 41 H 10.205203 8.823990 8.118601 2.465722 5.649231 42 H 4.204137 2.494597 2.050850 4.783286 11.989548 43 H 3.978240 3.228781 2.077003 4.574829 11.838747 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516956 0.000000 14 C 4.317940 3.259350 1.547362 0.000000 15 C 4.176841 3.770051 2.560718 1.564291 0.000000 16 C 4.341053 3.969532 3.594576 2.565990 1.398191 17 C 4.840376 4.971843 4.736709 3.836324 2.398409 18 C 5.238048 5.729045 5.117694 4.364875 2.800600 19 C 5.067291 5.565236 4.441379 3.859027 2.422322 20 C 4.526775 4.649202 3.162142 2.587253 1.395483 21 C 5.669355 4.641235 2.496301 1.476375 2.421692 22 C 6.831142 5.520477 3.575143 2.567058 3.605099 23 C 8.819949 7.177305 5.635654 4.726993 5.827991 24 C 9.022446 7.606588 5.685379 4.788728 5.745944 25 C 10.386093 9.031828 7.004758 6.157928 7.020539 26 C 11.494257 9.999765 8.124584 7.291091 8.226954 27 C 12.760324 11.322605 9.360016 8.550769 9.422806 28 C 13.024843 11.762103 9.617989 8.834738 9.577030 29 C 12.064686 10.958505 8.698869 7.932125 8.569135 30 C 10.721294 9.588316 7.357752 6.558976 7.239125 31 C 14.398511 13.170087 10.990355 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275514 4.929588 33 H 3.147698 1.080313 2.846972 3.368109 4.164578 34 H 4.487362 3.741674 3.832507 2.795766 2.180895 35 H 6.034944 6.692174 6.194107 5.448940 3.885063 36 H 5.947644 5.248846 2.897709 2.194042 2.665967 37 H 9.645530 7.894580 6.547242 5.672515 6.789784 38 H 11.467290 9.835036 8.168951 7.337274 8.364279 39 H 13.628234 12.107553 10.241316 9.438124 10.353613 40 H 12.455447 11.499237 9.150814 8.426981 8.943108 41 H 10.016141 9.045460 6.721302 5.948172 6.505891 42 H 3.742309 3.332305 1.087945 2.176228 2.831176 43 H 4.104083 2.767480 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432476 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969516 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278791 23 C 6.407967 7.592675 8.190916 7.761122 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821819 8.807570 9.052835 8.396675 7.400249 26 C 8.936833 9.957277 10.296925 9.712484 8.709209 27 C 10.162040 11.118611 11.366801 10.739284 9.793527 28 C 10.404167 11.260067 11.336771 10.614721 9.749945 29 C 9.470538 10.263769 10.225154 9.429954 8.605566 30 C 8.146451 8.998030 9.027801 8.249648 7.355556 31 C 11.763448 12.570709 12.585924 11.845110 11.033467 32 H 4.996500 5.235833 5.486064 5.386804 5.083795 33 H 4.296630 5.442776 6.347419 6.234906 5.235016 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892215 2.682865 37 H 7.263803 8.453472 9.130948 8.773120 7.671966 38 H 8.977368 10.065909 10.544659 10.049573 9.003874 39 H 11.040452 12.020251 12.329375 11.745668 10.789637 40 H 9.890993 10.587154 10.407671 9.547445 8.813573 41 H 7.487251 8.272007 8.187390 7.333483 6.476630 42 H 4.065058 5.019997 5.103286 4.179698 2.924035 43 H 4.457963 5.693283 6.159407 5.491980 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596973 7.810325 9.856894 10.014249 11.358256 33 H 4.651916 5.283641 6.628025 7.230464 8.675856 34 H 3.870693 4.582669 6.217560 6.558842 7.926751 35 H 6.001075 7.048097 9.122688 8.858987 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188906 5.915340 4.624227 3.405289 41 H 4.473612 3.773295 4.068261 2.667122 2.148737 42 H 2.697288 3.899156 6.108008 5.916497 7.110854 43 H 2.776044 3.502013 5.234157 5.407117 6.721369 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498067 13.747708 13.963592 12.959641 11.630598 33 H 9.530009 10.881055 11.436659 10.743303 9.373947 34 H 8.925869 10.206581 10.589872 9.770301 8.426569 35 H 11.125992 12.148532 12.065372 10.938639 9.797694 36 H 6.254019 7.325306 7.312779 6.220069 4.921221 37 H 2.886190 4.219587 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317061 9.466574 9.573206 8.551174 7.264171 43 H 7.733776 8.983280 9.337811 8.524619 7.199308 31 32 33 34 35 31 C 0.000000 32 H 15.323275 0.000000 33 H 12.855344 4.163681 0.000000 34 H 11.975959 5.215701 3.842642 0.000000 35 H 13.269944 6.135897 7.332444 4.262471 0.000000 36 H 8.629826 6.780737 5.429469 4.509844 5.818836 37 H 6.599720 10.698036 7.239603 6.963515 10.046323 38 H 4.577035 12.501059 9.261631 8.836074 11.402337 39 H 2.671658 14.634848 11.600119 11.016278 13.111390 40 H 2.674216 13.300083 11.371116 10.291478 11.063140 41 H 4.594839 10.879700 8.942913 7.882155 8.945375 42 H 10.896141 4.584384 3.830804 4.536836 6.142236 43 H 10.712068 5.131590 2.761803 4.514550 7.243025 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327083 4.661736 2.451590 0.000000 40 H 6.543067 6.332610 4.960174 4.304857 0.000000 41 H 4.110374 4.801789 4.301775 4.958854 2.479314 42 H 2.671488 7.083288 8.492073 10.401453 8.886588 43 H 3.318043 6.064247 7.698174 9.807376 9.053703 41 42 43 41 H 0.000000 42 H 6.520766 0.000000 43 H 6.682318 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585071 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663138834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000021 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1239 282. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 3 cycles NFock= 3 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 0.000000889 0.000000092 0.000000190 2 9 -0.000001321 -0.000001419 0.000000701 3 9 -0.000001377 -0.000000168 -0.000000626 4 8 0.000000147 -0.000000101 -0.000000046 5 1 -0.000000058 -0.000000322 0.000000356 6 7 -0.000000808 0.000000153 -0.000000578 7 7 -0.000001435 0.000000272 -0.000000896 8 7 -0.000000585 0.000000173 -0.000000634 9 7 0.000000460 0.000000357 -0.000000032 10 7 0.000001913 0.000000589 0.000000413 11 6 -0.000001388 0.000000099 -0.000000659 12 6 -0.000000846 0.000000230 -0.000000617 13 6 -0.000000677 0.000000342 -0.000000534 14 6 -0.000000306 -0.000000012 -0.000000189 15 6 -0.000000893 -0.000000329 -0.000000028 16 6 -0.000000919 -0.000000773 0.000000239 17 6 -0.000001355 -0.000000940 0.000000366 18 6 -0.000001510 -0.000000810 0.000000434 19 6 -0.000001787 -0.000001797 -0.000000135 20 6 -0.000001379 0.000000103 -0.000000348 21 6 -0.000000119 0.000000063 -0.000000424 22 6 0.000000266 0.000000074 0.000000240 23 6 0.000001224 0.000000232 0.000000451 24 6 0.000000872 0.000000052 0.000000529 25 6 0.000001181 0.000000381 0.000000228 26 6 0.000001721 0.000000396 0.000000410 27 6 0.000001886 0.000000647 0.000000544 28 6 0.000001560 0.000000427 0.000000334 29 6 0.000000976 0.000000307 0.000000284 30 6 0.000000848 0.000000218 0.000000089 31 6 0.000001787 0.000000481 0.000000269 32 1 -0.000001775 0.000000014 -0.000000872 33 1 -0.000000206 0.000000273 -0.000000298 34 1 -0.000000636 -0.000000818 0.000000458 35 1 -0.000002074 -0.000001493 0.000000353 36 1 -0.000000474 0.000000190 -0.000000260 37 1 0.000001645 0.000000172 0.000000602 38 1 0.000002004 0.000000369 0.000000541 39 1 0.000002333 0.000000527 0.000000617 40 1 0.000000746 0.000000339 0.000000029 41 1 0.000000410 0.000000249 -0.000000059 42 1 -0.000000811 0.000000523 -0.000000843 43 1 -0.000000132 0.000000636 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000085 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 28 DE= 1.64D-11 DEPred=-3.53D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 4.40D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00259 0.00352 0.00595 0.00773 Eigenvalues --- 0.01221 0.01511 0.01565 0.01715 0.01796 Eigenvalues --- 0.01819 0.01872 0.01959 0.02033 0.02073 Eigenvalues --- 0.02075 0.02092 0.02138 0.02143 0.02173 Eigenvalues --- 0.02179 0.02183 0.02210 0.02216 0.02224 Eigenvalues --- 0.02307 0.02417 0.02451 0.02505 0.02528 Eigenvalues --- 0.02583 0.04173 0.04483 0.04762 0.05457 Eigenvalues --- 0.05515 0.06400 0.06531 0.07180 0.07361 Eigenvalues --- 0.07684 0.08421 0.09427 0.11746 0.12701 Eigenvalues --- 0.15161 0.15722 0.15823 0.15912 0.15962 Eigenvalues --- 0.15997 0.16003 0.16006 0.16041 0.16098 Eigenvalues --- 0.16210 0.16508 0.18936 0.21223 0.22026 Eigenvalues --- 0.22591 0.22954 0.23211 0.23673 0.23761 Eigenvalues --- 0.23918 0.24166 0.24523 0.24859 0.25062 Eigenvalues --- 0.25075 0.25179 0.25375 0.25848 0.26340 Eigenvalues --- 0.27618 0.28549 0.32208 0.33265 0.34239 Eigenvalues --- 0.34442 0.34794 0.34965 0.35203 0.35321 Eigenvalues --- 0.35363 0.35378 0.35452 0.35543 0.35779 Eigenvalues --- 0.35849 0.35952 0.36559 0.36990 0.40197 Eigenvalues --- 0.40240 0.40692 0.41174 0.41835 0.42481 Eigenvalues --- 0.43195 0.44041 0.44937 0.45503 0.45878 Eigenvalues --- 0.46623 0.46647 0.46838 0.47530 0.48556 Eigenvalues --- 0.49633 0.51553 0.51770 0.52325 0.52495 Eigenvalues --- 0.53953 0.54455 0.55686 0.56186 0.57186 Eigenvalues --- 0.60227 0.65867 1.26849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.07767729D-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= 8.68899261D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006831 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93312 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00001 0.00001 1.84213 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14547 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 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2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00001 -0.00001 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00001 -0.00001 3.13547 D5 -2.86642 0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10468 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78220 0.00000 0.00000 0.00001 0.00001 1.78221 D21 -0.33313 0.00000 0.00000 0.00001 0.00001 -0.33312 D22 -2.41203 0.00000 0.00000 0.00001 0.00001 -2.41202 D23 -1.31166 0.00000 0.00000 0.00001 0.00001 -1.31165 D24 2.85620 0.00000 0.00000 0.00001 0.00001 2.85621 D25 0.77730 0.00000 0.00000 0.00001 0.00001 0.77731 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00001 0.00001 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00001 -0.00001 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00001 -0.00001 -0.96864 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01196 D33 -3.04645 -0.00000 0.00000 -0.00001 -0.00001 -3.04646 D34 1.12139 -0.00000 0.00000 -0.00001 -0.00001 1.12138 D35 -0.92193 -0.00000 0.00000 -0.00002 -0.00002 -0.92194 D36 -0.95703 -0.00000 0.00000 -0.00001 -0.00001 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00001 -0.00001 -3.07239 D38 1.16749 0.00000 0.00000 -0.00002 -0.00002 1.16747 D39 -0.04442 0.00000 0.00000 -0.00001 -0.00001 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00001 -0.00001 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02161 D45 0.09542 0.00000 0.00000 0.00002 0.00002 0.09544 D46 -3.03485 0.00000 0.00000 0.00001 0.00001 -3.03484 D47 -1.95771 0.00000 0.00000 0.00002 0.00002 -1.95769 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19522 D49 2.22749 0.00000 0.00000 0.00002 0.00002 2.22751 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05796 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12417 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07522 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05986 D61 0.05920 -0.00000 0.00000 0.00000 0.00000 0.05920 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13988 D63 -3.10805 0.00000 0.00000 -0.00000 -0.00000 -3.10805 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00001 -0.00001 -2.98940 D67 -0.03945 -0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03884 D69 3.05641 -0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00001 -0.00001 0.08467 D72 -3.11510 0.00000 0.00000 -0.00001 -0.00001 -3.11512 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00001 -0.00001 0.01533 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00482 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12959 D78 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D79 -3.08791 0.00000 0.00000 0.00009 0.00009 -3.08782 D80 0.05416 0.00000 0.00000 0.00009 0.00009 0.05425 D81 0.06446 0.00000 0.00000 0.00009 0.00009 0.06456 D82 -3.07666 0.00000 0.00000 0.00009 0.00009 -3.07657 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00236 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13450 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00001 -0.00001 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.266361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198756 5.352535 7.722971 2 9 0 -0.352993 7.413198 1.487206 3 9 0 2.966461 10.152447 4.811436 4 8 0 2.742658 5.923949 5.048029 5 1 0 1.796830 5.734422 4.989626 6 7 0 5.148907 6.094944 1.614938 7 7 0 4.904321 8.154280 2.517155 8 7 0 4.749813 7.200341 3.460403 9 7 0 1.889729 7.722709 8.747284 10 7 0 -0.115130 9.158076 15.936238 11 6 0 5.142000 7.441070 1.432360 12 6 0 4.893844 5.982635 2.904705 13 6 0 4.426342 7.547099 4.820159 14 6 0 2.929901 7.315463 5.138500 15 6 0 2.021639 8.094516 4.130956 16 6 0 1.198410 7.391252 3.246279 17 6 0 0.432576 8.101864 2.334517 18 6 0 0.407895 9.498296 2.323031 19 6 0 1.253157 10.183165 3.174604 20 6 0 2.054960 9.486363 4.035980 21 6 0 2.579121 7.838796 6.473700 22 6 0 2.214425 7.117891 7.595906 23 6 0 1.759228 5.500525 9.343256 24 6 0 1.640879 6.844520 9.726369 25 6 0 1.266475 7.318411 11.067503 26 6 0 1.061578 6.428831 12.130152 27 6 0 0.706058 6.897846 13.384451 28 6 0 0.550917 8.274378 13.592702 29 6 0 0.755582 9.173208 12.537136 30 6 0 1.110350 8.693781 11.287459 31 6 0 0.183602 8.762070 14.885472 32 1 0 5.323353 7.910802 0.475019 33 1 0 4.805639 5.067990 3.472790 34 1 0 1.178593 6.308556 3.205794 35 1 0 -0.319210 9.997072 1.682605 36 1 0 2.596105 8.916417 6.601152 37 1 0 1.599194 4.618045 9.947926 38 1 0 1.181701 5.359948 11.990888 39 1 0 0.549290 6.204888 14.203676 40 1 0 0.635128 10.238378 12.701881 41 1 0 1.270203 9.380660 10.464025 42 1 0 4.681278 8.595153 4.962331 43 1 0 5.015440 6.929208 5.502429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045745 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788846 4.947764 4.241021 0.000000 5 H 2.789006 4.439254 4.573701 0.966396 0.000000 6 N 6.823681 5.659064 5.607496 4.195877 4.770211 7 N 6.501568 5.408266 3.607174 4.006555 4.650304 8 N 5.300166 5.475166 3.704129 2.859791 3.634219 9 N 2.600469 7.604889 4.749092 4.200894 4.252282 10 N 9.343124 14.555951 11.586466 11.712371 11.627781 11 C 7.252341 5.495337 4.847958 4.596908 5.172713 12 C 5.556637 5.620063 4.973708 3.037249 3.741658 13 C 4.266681 5.828254 2.986498 2.349751 3.198257 14 C 3.326733 4.911099 2.856009 1.406967 1.950822 15 C 4.522433 3.618353 2.364493 2.464193 2.521487 16 C 5.019744 2.345564 3.633170 2.789978 2.478397 17 C 6.301876 1.345108 4.093971 4.176475 3.809932 18 C 7.039451 2.371748 3.628544 5.064848 4.817325 19 C 6.701999 3.619358 2.369721 4.885617 4.835411 20 C 5.541039 4.073389 1.369611 3.766691 3.879837 21 C 2.808354 5.800306 2.875089 2.392890 2.691253 22 C 1.769992 6.632877 4.186569 2.862901 2.980111 23 C 1.685352 8.356873 6.605693 4.426669 4.360070 24 C 2.559463 8.496042 6.070924 4.893694 4.867584 25 C 3.989952 9.716675 7.075315 6.352772 6.303244 26 C 4.677053 10.781572 8.429561 7.296396 7.211789 27 C 6.055452 11.955402 9.444493 8.636675 8.544965 28 C 6.760642 12.169705 9.299066 9.129057 9.056301 29 C 6.313199 11.244000 8.095266 8.401957 8.359087 30 C 5.005410 9.991308 6.892875 7.019038 6.992264 31 C 8.184571 13.476681 10.543417 10.553625 10.473630 32 H 8.297026 5.787317 5.420740 5.614266 6.128187 33 H 4.994080 6.004500 5.570122 2.733118 3.434800 34 H 4.728593 2.553338 4.533217 2.447049 1.973298 35 H 8.024830 2.591472 4.539754 6.106672 5.795188 36 H 3.757342 6.091740 2.206358 3.374690 3.655263 37 H 2.418548 9.121825 7.673497 5.198258 5.086265 38 H 4.387433 10.811959 8.814643 7.138485 7.038201 39 H 6.741422 12.805574 10.470917 9.418899 9.310016 40 H 7.148842 11.607194 8.228099 9.035343 9.006333 41 H 4.959978 9.332146 5.951866 6.591660 6.598593 42 H 4.929364 6.230361 2.321321 3.301655 4.062582 43 H 3.917960 6.721334 3.881373 2.526374 3.471301 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008884 6.934589 6.033578 0.000000 10 N 15.562535 14.362252 13.533176 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010287 15.522500 12 C 1.319533 2.205980 1.346237 6.796197 14.317615 13 C 3.592255 2.429190 1.440073 4.678414 12.115586 14 C 4.339256 3.387241 2.478173 3.777715 11.369194 15 C 4.484243 3.304207 2.948241 4.633155 12.044153 16 C 4.466331 3.853260 3.562971 5.554173 12.879523 17 C 5.175838 4.475780 4.551802 6.587157 13.653658 18 C 5.878894 4.697011 5.042467 6.827852 13.627498 19 C 5.858582 4.228429 4.604946 6.124853 12.875648 20 C 5.189959 3.492869 3.580422 5.033305 12.100959 21 C 5.766488 4.600036 3.768221 2.378638 9.926687 22 C 6.740147 5.839808 4.851533 1.340487 8.896647 23 C 8.459915 7.970551 6.814759 2.304412 7.769061 24 C 8.869241 8.021116 7.003886 1.338563 6.855550 25 C 10.291800 9.329580 8.367530 2.436251 5.384958 26 C 11.286605 10.495407 9.453193 3.715340 4.829048 27 C 12.605753 11.717601 10.720550 4.856419 3.506366 28 C 13.013772 11.901021 11.020334 5.057157 2.591660 29 C 12.168460 10.892670 10.111042 4.213456 3.508884 30 C 10.799146 9.570973 8.760072 2.828940 4.829960 31 C 14.417867 13.252542 12.402479 6.455114 1.161968 32 H 2.151090 2.098853 3.121893 8.958544 16.437216 33 H 2.150368 3.232362 2.133117 6.585617 14.010007 34 H 4.282505 4.214495 3.689677 5.763128 13.109450 35 H 6.717998 5.601574 6.056176 7.743502 14.279762 36 H 6.272148 4.752657 4.177042 2.555345 9.723838 37 H 9.177166 8.868212 7.660457 3.341391 7.707832 38 H 11.132801 10.555463 9.428024 4.074912 5.627907 39 H 13.403167 12.623042 11.578136 5.820032 3.487771 40 H 12.667381 11.238244 10.562444 4.851953 3.491562 41 H 10.205225 8.824034 8.118633 2.465728 5.649231 42 H 4.204136 2.494595 2.050850 4.783281 11.989540 43 H 3.978241 3.228779 2.077003 4.574800 11.838706 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317943 3.259347 1.547363 0.000000 15 C 4.176849 3.770052 2.560716 1.564292 0.000000 16 C 4.341047 3.969522 3.594570 2.565990 1.398191 17 C 4.840373 4.971837 4.736703 3.836324 2.398410 18 C 5.238056 5.729045 5.117688 4.364875 2.800600 19 C 5.067307 5.565241 4.441374 3.859025 2.422319 20 C 4.526796 4.649211 3.162141 2.587253 1.395482 21 C 5.669360 4.641229 2.496299 1.476375 2.421700 22 C 6.831138 5.520458 3.575132 2.567058 3.605113 23 C 8.819929 7.177269 5.635634 4.726992 5.828012 24 C 9.022434 7.606559 5.685360 4.788728 5.745966 25 C 10.386084 9.031799 7.004739 6.157928 7.020563 26 C 11.494226 9.999711 8.124540 7.291086 8.226990 27 C 12.760297 11.322555 9.359976 8.550766 9.422842 28 C 13.024837 11.762074 9.617971 8.834739 9.577057 29 C 12.064701 10.958499 8.698876 7.932130 8.569150 30 C 10.721309 9.588311 7.357762 6.558981 7.239137 31 C 14.398506 13.170058 10.990338 10.229286 10.930857 32 H 1.081682 3.131402 4.451645 5.275518 4.929598 33 H 3.147698 1.080313 2.846972 3.368103 4.164576 34 H 4.487343 3.741653 3.832497 2.795763 2.180894 35 H 6.034947 6.692172 6.194101 5.448941 3.885063 36 H 5.947659 5.248848 2.897712 2.194043 2.665971 37 H 9.645507 7.894541 6.547222 5.672515 6.789805 38 H 11.467238 9.834961 8.168884 7.337265 8.364322 39 H 13.628193 12.107489 10.241262 9.438119 10.353656 40 H 12.455478 11.499247 9.150838 8.426989 8.943116 41 H 10.016177 9.045478 6.721338 5.948180 6.505889 42 H 3.742308 3.332306 1.087945 2.176227 2.831167 43 H 4.104082 2.767483 1.092848 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386645 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793370 2.389752 1.381553 0.000000 20 C 2.397248 2.728360 2.376375 1.367622 0.000000 21 C 3.538772 4.670086 4.969529 4.258906 2.988595 22 C 4.475071 5.641401 6.060783 5.465149 4.278804 23 C 6.408002 7.592720 8.190960 7.761153 6.643910 24 C 6.518149 7.594761 7.960665 7.363593 6.287395 25 C 7.821860 8.807624 9.052892 8.396717 7.400273 26 C 8.936899 9.957367 10.297015 9.712546 8.709244 27 C 10.162106 11.118701 11.366893 10.739349 9.793563 28 C 10.404212 11.260129 11.336838 10.614771 9.749974 29 C 9.470558 10.263798 10.225189 9.429983 8.605585 30 C 8.146466 8.998051 9.027827 8.249671 7.355571 31 C 11.763494 12.570773 12.585994 11.845163 11.033497 32 H 4.996496 5.235832 5.486075 5.386826 5.083820 33 H 4.296621 5.442769 6.347418 6.234907 5.235020 34 H 1.083633 2.128760 3.398189 3.875452 3.399365 35 H 3.396844 2.140557 1.089773 2.175553 3.381698 36 H 3.941428 4.852683 4.840368 3.892222 2.682869 37 H 7.263840 8.453520 9.130994 8.773152 7.671985 38 H 8.977452 10.066022 10.544769 10.049646 9.003913 39 H 11.040532 12.020361 12.329486 11.745746 10.789678 40 H 9.890997 10.587160 10.407683 9.547461 8.813585 41 H 7.487239 8.271991 8.187380 7.333482 6.476633 42 H 4.065044 5.019982 5.103271 4.179685 2.924026 43 H 4.457961 5.693280 6.159404 5.491974 4.177793 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791318 2.424110 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023818 4.728979 3.019148 2.507301 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415088 6.329794 5.216518 4.263923 2.793300 29 C 6.470796 5.546919 4.969585 3.755921 2.420971 30 C 5.104955 4.162929 3.794450 2.477545 1.401569 31 C 8.794820 7.743730 6.620909 5.693592 4.222991 32 H 6.596981 7.810324 9.856878 10.014242 11.358253 33 H 4.651904 5.283613 6.627977 7.230423 8.675814 34 H 3.870701 4.582690 6.217595 6.558877 7.926790 35 H 6.001090 7.048129 9.122742 8.859045 9.887666 36 H 1.085264 2.090433 4.459576 3.869392 4.926442 37 H 4.837741 3.487081 1.081669 2.237860 2.942131 38 H 6.207804 4.844868 2.713531 2.746423 2.166888 39 H 8.157352 6.875236 5.058038 4.652630 3.404389 40 H 6.951787 6.188910 5.915337 4.624227 3.405289 41 H 4.473623 3.773299 4.068257 2.667122 2.148737 42 H 2.697291 3.899152 6.107996 5.916486 7.110843 43 H 2.776034 3.501989 5.234119 5.407079 6.721329 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417128 2.790378 2.408943 1.384703 0.000000 31 C 3.715728 2.449767 1.429692 2.451710 3.716076 32 H 12.498043 13.747688 13.963593 12.959662 11.630619 33 H 9.529942 10.880991 11.436616 10.743283 9.373930 34 H 8.925935 10.206646 10.589914 9.770317 8.426581 35 H 11.126102 12.148646 12.065455 10.938682 9.797726 36 H 6.254014 7.325303 7.312782 6.220078 4.921231 37 H 2.886189 4.219584 5.268021 5.307090 4.317979 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317021 9.466539 9.573197 8.551194 7.264194 43 H 7.733699 8.983208 9.337770 8.524612 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855301 4.163681 0.000000 34 H 11.976002 5.215684 3.842623 0.000000 35 H 13.270032 6.135904 7.332441 4.262472 0.000000 36 H 8.629829 6.780756 5.429464 4.509848 5.818847 37 H 6.599713 10.698017 7.239552 6.963553 10.046379 38 H 4.577036 12.501014 9.261541 8.836161 11.402471 39 H 2.671658 14.634815 11.600041 11.016359 13.111528 40 H 2.674216 13.300121 11.371112 10.291478 11.063157 41 H 4.594840 10.879740 8.942919 7.882140 8.945364 42 H 10.896132 4.584382 3.830807 4.536822 6.142220 43 H 10.712027 5.131587 2.761808 4.514547 7.243020 36 37 38 39 40 36 H 0.000000 37 H 5.538116 0.000000 38 H 6.610466 2.213236 0.000000 39 H 8.327077 4.661735 2.451591 0.000000 40 H 6.543081 6.332601 4.960174 4.304857 0.000000 41 H 4.110392 4.801780 4.301775 4.958854 2.479314 42 H 2.671497 7.083276 8.492009 10.401402 8.886628 43 H 3.318037 6.064211 7.698066 9.807284 9.053720 41 42 43 41 H 0.000000 42 H 6.520820 0.000000 43 H 6.682353 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167533 0.0585070 0.0554114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5654164979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000090 0.000053 -0.000031 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3207 1121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2301 1611. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.78D-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 0.000000745 0.000000233 0.000000543 2 9 -0.000001417 -0.000001529 0.000000590 3 9 -0.000001211 -0.000000057 -0.000000496 4 8 0.000000024 0.000000031 0.000000008 5 1 -0.000000084 -0.000000414 0.000000410 6 7 -0.000001144 0.000000186 -0.000000954 7 7 -0.000001043 -0.000000035 -0.000000739 8 7 -0.000001141 0.000000201 -0.000000714 9 7 0.000000537 0.000000010 -0.000000191 10 7 0.000001966 0.000000547 0.000000301 11 6 -0.000001397 0.000000214 -0.000000861 12 6 -0.000000232 0.000000501 -0.000000112 13 6 -0.000000706 0.000000229 -0.000000380 14 6 -0.000000410 0.000000171 -0.000000211 15 6 -0.000000588 -0.000001019 0.000000415 16 6 -0.000000877 -0.000000631 0.000000177 17 6 -0.000001302 -0.000001122 0.000000417 18 6 -0.000001830 -0.000001573 0.000000039 19 6 -0.000001788 0.000000120 -0.000000140 20 6 -0.000001252 -0.000000639 -0.000000161 21 6 -0.000000262 0.000000028 -0.000000319 22 6 0.000000282 0.000000190 0.000000340 23 6 0.000001398 0.000000236 0.000000007 24 6 0.000000892 0.000000255 0.000000464 25 6 0.000001166 0.000000422 0.000000160 26 6 0.000001743 0.000000394 0.000000347 27 6 0.000001833 0.000000635 0.000000537 28 6 0.000001623 0.000000314 0.000000208 29 6 0.000001033 0.000000357 0.000000290 30 6 0.000000858 0.000000136 0.000000006 31 6 0.000001665 0.000000597 0.000000545 32 1 -0.000001787 0.000000005 -0.000000946 33 1 -0.000000208 0.000000284 -0.000000328 34 1 -0.000000682 -0.000000798 0.000000470 35 1 -0.000002180 -0.000001398 0.000000327 36 1 -0.000000481 0.000000052 -0.000000277 37 1 0.000001648 0.000000271 0.000000518 38 1 0.000001938 0.000000394 0.000000561 39 1 0.000002299 0.000000523 0.000000603 40 1 0.000000778 0.000000355 0.000000044 41 1 0.000000442 0.000000239 0.000000008 42 1 -0.000000762 0.000000451 -0.000000824 43 1 -0.000000085 0.000000634 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002299 RMS 0.000000830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000101 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 29 DE= 1.00D-11 DEPred=-2.27D-11 R=-4.41D-01 Trust test=-4.41D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00112 0.00272 0.00370 0.00526 0.00723 Eigenvalues --- 0.01188 0.01511 0.01566 0.01711 0.01796 Eigenvalues --- 0.01811 0.01835 0.01913 0.02036 0.02072 Eigenvalues --- 0.02075 0.02103 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02188 0.02210 0.02216 0.02236 Eigenvalues --- 0.02324 0.02418 0.02451 0.02494 0.02532 Eigenvalues --- 0.02577 0.04162 0.04512 0.04759 0.05439 Eigenvalues --- 0.05520 0.06351 0.06525 0.07282 0.07377 Eigenvalues --- 0.07638 0.08423 0.09429 0.11828 0.12663 Eigenvalues --- 0.15116 0.15720 0.15806 0.15905 0.15952 Eigenvalues --- 0.15998 0.16003 0.16006 0.16043 0.16103 Eigenvalues --- 0.16211 0.16491 0.18841 0.21169 0.22025 Eigenvalues --- 0.22599 0.22964 0.23199 0.23591 0.23685 Eigenvalues --- 0.23926 0.24165 0.24537 0.24807 0.24975 Eigenvalues --- 0.25079 0.25181 0.25355 0.25851 0.26382 Eigenvalues --- 0.27569 0.28556 0.32282 0.33319 0.34307 Eigenvalues --- 0.34426 0.34788 0.34964 0.35203 0.35318 Eigenvalues --- 0.35356 0.35376 0.35451 0.35545 0.35786 Eigenvalues --- 0.35838 0.35959 0.36375 0.36895 0.40147 Eigenvalues --- 0.40247 0.40583 0.41185 0.41818 0.42480 Eigenvalues --- 0.43201 0.44068 0.44861 0.45545 0.45861 Eigenvalues --- 0.46556 0.46635 0.46768 0.47286 0.48735 Eigenvalues --- 0.49531 0.51073 0.51635 0.52149 0.52409 Eigenvalues --- 0.54048 0.54520 0.55466 0.55946 0.57203 Eigenvalues --- 0.60141 0.65958 1.26839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.15103589D-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: 0.38922 0.61078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004313 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 3.34480 -0.00000 -0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 -0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 -0.00000 0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 -0.00000 0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 -0.00000 0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 -0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 -0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 -0.00000 0.00000 -0.00000 2.05592 R20 2.06518 0.00000 -0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 -0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 -0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 -0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 -0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 0.00000 2.65041 R34 2.04406 -0.00000 -0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 -0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 -0.00000 0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 -0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 0.00000 1.90509 A3 1.78721 -0.00000 -0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 0.00000 -0.00000 2.01078 A10 2.15126 0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 -0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 -0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93312 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84213 -0.00000 -0.00000 -0.00000 -0.00001 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 0.00000 2.12551 A29 2.06311 -0.00000 -0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 -0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 -0.00000 0.00000 2.13762 A32 2.06844 -0.00000 -0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 -0.00000 0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 0.00000 2.07117 A37 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 A38 2.14547 -0.00000 -0.00000 0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 -0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 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0.00000 2.10855 A60 2.06948 -0.00000 -0.00000 0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 -0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 -0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A67 2.08876 0.00000 -0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 -0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 -0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00001 -0.00000 0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 -0.00000 -0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 -0.00000 0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 -0.00000 -0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 -0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 -0.00000 0.00000 -0.00000 0.00133 D15 -3.13306 -0.00000 -0.00000 0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 -0.00000 0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 -0.00000 0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 -0.00000 0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 -0.00000 0.00000 0.00000 -0.03778 D20 1.78221 -0.00000 -0.00000 0.00000 -0.00000 1.78220 D21 -0.33312 0.00000 -0.00001 0.00000 -0.00000 -0.33313 D22 -2.41202 0.00000 -0.00000 0.00000 -0.00000 -2.41202 D23 -1.31165 -0.00000 -0.00001 0.00000 -0.00000 -1.31165 D24 2.85621 -0.00000 -0.00001 0.00000 -0.00001 2.85620 D25 0.77731 0.00000 -0.00001 0.00000 -0.00000 0.77731 D26 0.00928 -0.00000 -0.00000 -0.00000 -0.00000 0.00928 D27 -3.08096 -0.00000 -0.00000 -0.00000 -0.00001 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00001 -0.00000 0.00001 1.14671 D31 -0.96864 0.00000 0.00001 -0.00000 0.00001 -0.96863 D32 -3.01196 0.00000 0.00001 0.00000 0.00001 -3.01195 D33 -3.04646 -0.00000 0.00001 -0.00000 0.00001 -3.04645 D34 1.12138 -0.00000 0.00001 -0.00000 0.00001 1.12139 D35 -0.92194 0.00000 0.00001 -0.00000 0.00001 -0.92193 D36 -0.95704 -0.00000 0.00001 -0.00000 0.00001 -0.95704 D37 -3.07239 0.00000 0.00001 -0.00000 0.00001 -3.07238 D38 1.16747 0.00000 0.00001 0.00000 0.00001 1.16748 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 -0.00000 0.00001 0.00000 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17875 0.00000 0.00001 0.00000 0.00001 -2.17874 D44 1.02161 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09544 -0.00000 -0.00001 -0.00000 -0.00001 0.09543 D46 -3.03484 0.00000 -0.00001 0.00000 -0.00001 -3.03485 D47 -1.95769 -0.00000 -0.00001 -0.00000 -0.00001 -1.95770 D48 1.19522 -0.00000 -0.00001 -0.00000 -0.00001 1.19521 D49 2.22751 -0.00000 -0.00001 -0.00000 -0.00001 2.22750 D50 -0.90277 -0.00000 -0.00001 -0.00000 -0.00001 -0.90277 D51 -3.10758 -0.00000 -0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 -0.00000 0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05796 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12417 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07522 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 0.00000 -0.00000 -0.00000 -0.00000 3.13922 D60 -0.05986 -0.00000 -0.00000 -0.00000 -0.00000 -0.05987 D61 0.05920 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10805 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98940 0.00000 0.00000 0.00000 0.00001 -2.98939 D67 -0.03945 0.00000 -0.00000 -0.00000 -0.00000 -0.03945 D68 3.03884 -0.00000 -0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00001 0.08467 D72 -3.11512 0.00000 0.00001 0.00000 0.00001 -3.11511 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01533 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00482 -0.00000 -0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 0.00000 3.13618 D77 -3.12959 0.00000 -0.00001 0.00000 -0.00001 -3.12960 D78 0.00177 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D79 -3.08782 -0.00000 -0.00005 -0.00000 -0.00005 -3.08787 D80 0.05425 -0.00000 -0.00005 -0.00000 -0.00005 0.05419 D81 0.06456 -0.00000 -0.00006 0.00000 -0.00006 0.06450 D82 -3.07657 -0.00000 -0.00006 0.00000 -0.00005 -3.07662 D83 -3.13877 0.00000 0.00000 -0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D85 0.00236 0.00000 -0.00000 -0.00000 -0.00000 0.00235 D86 -3.13450 -0.00000 -0.00001 -0.00000 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D92 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 -0.00000 0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D103 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 -0.00000 0.00000 -0.00000 3.14072 D105 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 -0.00000 0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.068713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198780 5.352531 7.722976 2 9 0 -0.353019 7.413170 1.487250 3 9 0 2.966467 10.152440 4.811431 4 8 0 2.742689 5.923942 5.048032 5 1 0 1.796862 5.734408 4.989636 6 7 0 5.148904 6.094971 1.614913 7 7 0 4.904310 8.154300 2.517142 8 7 0 4.749820 7.200355 3.460388 9 7 0 1.889745 7.722706 8.747283 10 7 0 -0.115159 9.158091 15.936221 11 6 0 5.141983 7.441098 1.432341 12 6 0 4.893858 5.982653 2.904682 13 6 0 4.426360 7.547103 4.820149 14 6 0 2.929923 7.315457 5.138502 15 6 0 2.021644 8.094503 4.130968 16 6 0 1.198407 7.391234 3.246303 17 6 0 0.432557 8.101841 2.334551 18 6 0 0.407866 9.498273 2.323067 19 6 0 1.253136 10.183149 3.174627 20 6 0 2.054956 9.486351 4.035990 21 6 0 2.579146 7.838790 6.473702 22 6 0 2.214448 7.117886 7.595909 23 6 0 1.759241 5.500523 9.343258 24 6 0 1.640888 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061506 6.428831 12.130132 27 6 0 0.705979 6.897849 13.384429 28 6 0 0.550901 8.274386 13.592691 29 6 0 0.755637 9.173218 12.537140 30 6 0 1.110411 8.693787 11.287466 31 6 0 0.183579 8.762083 14.885458 32 1 0 5.323321 7.910836 0.475001 33 1 0 4.805667 5.068005 3.472764 34 1 0 1.178594 6.308538 3.205820 35 1 0 -0.319255 9.997044 1.682654 36 1 0 2.596129 8.916411 6.601153 37 1 0 1.599209 4.618042 9.947928 38 1 0 1.181575 5.359943 11.990859 39 1 0 0.549154 6.204889 14.203641 40 1 0 0.635232 10.238392 12.701894 41 1 0 1.270318 9.380668 10.464044 42 1 0 4.681293 8.595158 4.962324 43 1 0 5.015467 6.929212 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573701 0.966396 0.000000 6 N 6.823700 5.659073 5.607479 4.195883 4.770214 7 N 6.501578 5.408277 3.607154 4.006558 4.650305 8 N 5.300181 5.475174 3.704116 2.859794 3.634221 9 N 2.600469 7.604859 4.749091 4.200896 4.252278 10 N 9.343125 14.555895 11.586461 11.712372 11.627775 11 C 7.252355 5.495347 4.847938 4.596912 5.172714 12 C 5.556658 5.620072 4.973696 3.037256 3.741662 13 C 4.266692 5.828260 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019727 2.345564 3.633169 2.789978 2.478393 17 C 6.301856 1.345108 4.093970 4.176475 3.809928 18 C 7.039430 2.371748 3.628544 5.064848 4.817322 19 C 6.701985 3.619358 2.369721 4.885618 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875089 2.392890 2.691253 22 C 1.769992 6.632856 4.186569 2.862903 2.980108 23 C 1.685351 8.356837 6.605693 4.426671 4.360062 24 C 2.559463 8.496005 6.070924 4.893696 4.867577 25 C 3.989952 9.716630 7.075314 6.352774 6.303237 26 C 4.677054 10.781500 8.429562 7.296398 7.211772 27 C 6.055453 11.955329 9.444493 8.636677 8.544950 28 C 6.760643 12.169653 9.299062 9.129059 9.056294 29 C 6.313199 11.243974 8.095258 8.401958 8.359089 30 C 5.005410 9.991288 6.892869 7.019039 6.992268 31 C 8.184572 13.476626 10.543413 10.553626 10.473623 32 H 8.297037 5.787328 5.420718 5.614270 6.128188 33 H 4.994108 6.004507 5.570114 2.733125 3.434807 34 H 4.728576 2.553337 4.533217 2.447050 1.973292 35 H 8.024805 2.591472 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206360 3.374690 3.655264 37 H 2.418547 9.121787 7.673496 5.198259 5.086255 38 H 4.387434 10.811869 8.814649 7.138488 7.038176 39 H 6.741423 12.805485 10.470919 9.418901 9.309995 40 H 7.148842 11.607185 8.228089 9.035344 9.006341 41 H 4.959978 9.332154 5.951855 6.591662 6.598606 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917979 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934590 6.033585 0.000000 10 N 15.562549 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796210 14.317634 13 C 3.592255 2.429190 1.440074 4.678422 12.115598 14 C 4.339256 3.387239 2.478173 3.777715 11.369193 15 C 4.484241 3.304205 2.948241 4.633141 12.044133 16 C 4.466336 3.853266 3.562977 5.554152 12.879489 17 C 5.175842 4.475787 4.551808 6.587130 13.653611 18 C 5.878894 4.697014 5.042469 6.827823 13.627444 19 C 5.858577 4.228426 4.604946 6.124831 12.875607 20 C 5.189950 3.492860 3.580417 5.033292 12.100936 21 C 5.766489 4.600033 3.768221 2.378638 9.926686 22 C 6.740156 5.839810 4.851541 1.340486 8.896646 23 C 8.459935 7.970562 6.814775 2.304412 7.769063 24 C 8.869257 8.021122 7.003899 1.338563 6.855551 25 C 10.291815 9.329585 8.367543 2.436251 5.384959 26 C 11.286635 10.495426 9.453221 3.715341 4.829049 27 C 12.605781 11.717618 10.720576 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213454 3.508884 30 C 10.799146 9.570961 8.760069 2.828938 4.829960 31 C 14.417881 13.252544 12.402491 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958543 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010035 34 H 4.282518 4.214508 3.689688 5.763109 13.109418 35 H 6.718000 5.601581 6.056182 7.743467 14.279694 36 H 6.272143 4.752648 4.177038 2.555344 9.723835 37 H 9.177189 8.868223 7.660474 3.341391 7.707837 38 H 11.132844 10.555496 9.428066 4.074915 5.627906 39 H 13.403203 12.623067 11.578170 5.820033 3.487771 40 H 12.667373 11.238222 10.562431 4.851950 3.491562 41 H 10.205212 8.824008 8.118614 2.465724 5.649231 42 H 4.204136 2.494596 2.050850 4.783286 11.989547 43 H 3.978241 3.228780 2.077003 4.574820 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317942 3.259349 1.547362 0.000000 15 C 4.176845 3.770052 2.560717 1.564291 0.000000 16 C 4.341052 3.969529 3.594574 2.565990 1.398191 17 C 4.840378 4.971842 4.736707 3.836324 2.398410 18 C 5.238056 5.729047 5.117693 4.364875 2.800600 19 C 5.067301 5.565240 4.441377 3.859026 2.422321 20 C 4.526785 4.649206 3.162142 2.587253 1.395483 21 C 5.669358 4.641232 2.496301 1.476375 2.421694 22 C 6.831141 5.520470 3.575140 2.567058 3.605103 23 C 8.819942 7.177293 5.635648 4.726993 5.827998 24 C 9.022443 7.606578 5.685374 4.788729 5.745951 25 C 10.386091 9.031818 7.004752 6.157928 7.020546 26 C 11.494247 9.999746 8.124569 7.291089 8.226965 27 C 12.760316 11.322588 9.360003 8.550768 9.422818 28 C 13.024842 11.762093 9.617984 8.834738 9.577037 29 C 12.064693 10.958504 8.698874 7.932127 8.569138 30 C 10.721301 9.588315 7.357757 6.558977 7.239127 31 C 14.398511 13.170077 10.990351 10.229285 10.930837 32 H 1.081683 3.131402 4.451646 5.275516 4.929594 33 H 3.147699 1.080313 2.846971 3.368106 4.164577 34 H 4.487357 3.741667 3.832504 2.795765 2.180895 35 H 6.034952 6.692177 6.194106 5.448940 3.885063 36 H 5.947650 5.248847 2.897711 2.194042 2.665967 37 H 9.645523 7.894567 6.547236 5.672515 6.789790 38 H 11.467272 9.835010 8.168927 7.337272 8.364294 39 H 13.628220 12.107530 10.241298 9.438123 10.353627 40 H 12.455460 11.499242 9.150825 8.426984 8.943108 41 H 10.016156 9.045468 6.721317 5.948175 6.505887 42 H 3.742308 3.332305 1.087945 2.176228 2.831173 43 H 4.104083 2.767481 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793371 2.389753 1.381553 0.000000 20 C 2.397248 2.728359 2.376374 1.367622 0.000000 21 C 3.538764 4.670077 4.969519 4.258899 2.988591 22 C 4.475056 5.641382 6.060763 5.465134 4.278795 23 C 6.407978 7.592689 8.190929 7.761131 6.643897 24 C 6.518124 7.594729 7.960631 7.363568 6.287380 25 C 7.821831 8.807586 9.052850 8.396685 7.400256 26 C 8.936855 9.957307 10.296954 9.712503 8.709220 27 C 10.162062 11.118640 11.366829 10.739303 9.793538 28 C 10.404180 11.260084 11.336789 10.614734 9.749953 29 C 9.470541 10.263774 10.225160 9.429958 8.605570 30 C 8.146453 8.998033 9.027803 8.249651 7.355558 31 C 11.763461 12.570727 12.585942 11.845123 11.033475 32 H 4.996501 5.235837 5.486074 5.386817 5.083808 33 H 4.296626 5.442774 6.347420 6.234907 5.235018 34 H 1.083633 2.128760 3.398188 3.875453 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941422 4.852676 4.840360 3.892215 2.682865 37 H 7.263815 8.453487 9.130961 8.773129 7.671971 38 H 8.977398 10.065949 10.544696 10.049596 9.003887 39 H 11.040479 12.020288 12.329411 11.745692 10.789650 40 H 9.890989 10.587149 10.407666 9.547443 8.813573 41 H 7.487242 8.271995 8.187378 7.333476 6.476627 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382771 0.000000 23 C 3.791318 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596977 7.810326 9.856889 10.014248 11.358256 33 H 4.651911 5.283630 6.628007 7.230449 8.675841 34 H 3.870694 4.582676 6.217571 6.558853 7.926763 35 H 6.001078 7.048105 9.122703 8.859003 9.887615 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837741 3.487081 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713531 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110852 43 H 2.776040 3.502005 5.234145 5.407105 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715728 2.449767 1.429692 2.451710 3.716076 32 H 12.498060 13.747702 13.963594 12.959650 11.630608 33 H 9.529985 10.881032 11.436644 10.743296 9.373941 34 H 8.925891 10.206602 10.589884 9.770303 8.426570 35 H 11.126026 12.148566 12.065393 10.938644 9.797696 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219587 5.268026 5.307095 4.317984 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317049 9.466563 9.573205 8.551184 7.264182 43 H 7.733750 8.983256 9.337799 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975971 5.215697 3.842635 0.000000 35 H 13.269966 6.135908 7.332445 4.262471 0.000000 36 H 8.629827 6.780745 5.429466 4.509844 5.818837 37 H 6.599718 10.698030 7.239584 6.963527 10.046338 38 H 4.577036 12.501044 9.261598 8.836105 11.402381 39 H 2.671658 14.634838 11.600091 11.016306 13.111433 40 H 2.674216 13.300098 11.371115 10.291473 11.063135 41 H 4.594839 10.879716 8.942916 7.882145 8.945360 42 H 10.896140 4.584383 3.830805 4.536831 6.142231 43 H 10.712056 5.131589 2.761805 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213233 0.000000 39 H 8.327080 4.661737 2.451590 0.000000 40 H 6.543072 6.332607 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492051 10.401436 8.886606 43 H 3.318041 6.064235 7.698136 9.807344 9.053712 41 42 43 41 H 0.000000 42 H 6.520789 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659957393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000056 -0.000032 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3317 3237. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 0.000000828 0.000000140 0.000000395 2 9 -0.000001407 -0.000001504 0.000000634 3 9 -0.000001282 -0.000000036 -0.000000539 4 8 -0.000000010 -0.000000082 0.000000059 5 1 0.000000025 -0.000000362 0.000000356 6 7 -0.000000957 0.000000077 -0.000000573 7 7 -0.000001252 0.000000209 -0.000000793 8 7 -0.000000821 0.000000207 -0.000000699 9 7 0.000000457 0.000000016 0.000000055 10 7 0.000001934 0.000000567 0.000000362 11 6 -0.000001424 0.000000184 -0.000000718 12 6 -0.000000601 0.000000242 -0.000000472 13 6 -0.000000543 0.000000380 -0.000000517 14 6 -0.000000426 -0.000000041 -0.000000085 15 6 -0.000000795 -0.000000524 0.000000037 16 6 -0.000000865 -0.000000754 0.000000291 17 6 -0.000001377 -0.000001159 0.000000410 18 6 -0.000001878 -0.000001424 0.000000052 19 6 -0.000001679 -0.000000144 -0.000000079 20 6 -0.000001228 -0.000000682 -0.000000138 21 6 -0.000000235 0.000000040 -0.000000042 22 6 0.000000339 0.000000219 0.000000012 23 6 0.000001266 0.000000254 0.000000298 24 6 0.000000950 0.000000308 0.000000200 25 6 0.000001187 0.000000278 0.000000240 26 6 0.000001725 0.000000418 0.000000414 27 6 0.000001916 0.000000480 0.000000450 28 6 0.000001570 0.000000446 0.000000297 29 6 0.000001015 0.000000346 0.000000160 30 6 0.000000821 0.000000276 0.000000122 31 6 0.000001736 0.000000541 0.000000417 32 1 -0.000001777 0.000000031 -0.000000904 33 1 -0.000000190 0.000000307 -0.000000365 34 1 -0.000000622 -0.000000797 0.000000428 35 1 -0.000002098 -0.000001388 0.000000291 36 1 -0.000000459 0.000000013 -0.000000302 37 1 0.000001665 0.000000293 0.000000532 38 1 0.000001977 0.000000424 0.000000565 39 1 0.000002318 0.000000526 0.000000623 40 1 0.000000756 0.000000349 0.000000039 41 1 0.000000415 0.000000223 -0.000000002 42 1 -0.000000824 0.000000450 -0.000000830 43 1 -0.000000148 0.000000652 -0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000049 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 30 DE= 0.00D+00 DEPred=-3.07D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 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 --- 0.00091 0.00265 0.00368 0.00564 0.00736 Eigenvalues --- 0.01216 0.01514 0.01568 0.01709 0.01796 Eigenvalues --- 0.01822 0.01882 0.01929 0.02039 0.02069 Eigenvalues --- 0.02075 0.02085 0.02138 0.02143 0.02178 Eigenvalues --- 0.02182 0.02185 0.02210 0.02216 0.02233 Eigenvalues --- 0.02313 0.02421 0.02455 0.02504 0.02533 Eigenvalues --- 0.02587 0.04153 0.04529 0.04769 0.05436 Eigenvalues --- 0.05521 0.06391 0.06541 0.07158 0.07388 Eigenvalues --- 0.07639 0.08420 0.09448 0.11719 0.12646 Eigenvalues --- 0.15054 0.15721 0.15813 0.15928 0.15960 Eigenvalues --- 0.15998 0.16003 0.16006 0.16052 0.16106 Eigenvalues --- 0.16251 0.16533 0.18870 0.21125 0.22022 Eigenvalues --- 0.22603 0.22950 0.23144 0.23679 0.23729 Eigenvalues --- 0.23927 0.24250 0.24567 0.24842 0.25042 Eigenvalues --- 0.25096 0.25173 0.25360 0.25854 0.26444 Eigenvalues --- 0.27603 0.28571 0.32271 0.33282 0.34270 Eigenvalues --- 0.34438 0.34831 0.34967 0.35216 0.35323 Eigenvalues --- 0.35359 0.35378 0.35450 0.35543 0.35796 Eigenvalues --- 0.35851 0.35955 0.36599 0.36960 0.40180 Eigenvalues --- 0.40325 0.40904 0.41191 0.41845 0.42477 Eigenvalues --- 0.43102 0.44083 0.44857 0.45584 0.46139 Eigenvalues --- 0.46595 0.46617 0.46811 0.47219 0.48935 Eigenvalues --- 0.49341 0.50953 0.51730 0.52408 0.52682 Eigenvalues --- 0.54020 0.54445 0.55526 0.56240 0.57229 Eigenvalues --- 0.60226 0.65894 1.26911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.89289565D-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=F Rises=F RFO-DIIS coefs: 0.81252 0.18748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 -0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 -0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 -0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 -0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 -0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 -0.00000 -0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 -0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 -0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 -0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 -0.00000 0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 -0.00000 0.00000 -0.00000 2.04777 R27 2.63938 0.00000 -0.00000 0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 -0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 -0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 -0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 -0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 -0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 -0.00000 0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 -0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 0.00000 2.64832 R43 2.70173 0.00000 -0.00000 0.00000 -0.00000 2.70173 R44 2.61671 0.00000 -0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 -0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 -0.00000 0.00000 0.00000 1.78542 A5 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 -0.00000 -0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 -0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 -0.00000 0.00000 0.00000 2.12112 A12 1.92534 -0.00000 -0.00000 0.00000 0.00000 1.92534 A13 2.21659 0.00000 -0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 -0.00000 0.00000 -0.00000 1.92191 A19 1.88413 0.00000 -0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 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0.00000 0.00000 0.00043 D4 3.13547 0.00000 -0.00000 0.00000 -0.00000 3.13547 D5 -2.86642 0.00000 -0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 -0.00000 0.00000 0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 -0.00000 0.00000 0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 0.00000 -0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 -0.00000 -0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 0.00000 0.00000 -0.00000 0.00000 3.10469 D19 -0.03778 0.00000 -0.00000 0.00000 0.00000 -0.03778 D20 1.78220 0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33313 0.00000 0.00000 0.00000 0.00001 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-3.12724 -0.00000 -0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 -0.00000 -0.00000 -0.00000 2.00061 D42 -1.08221 -0.00000 -0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 -0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 -0.00000 -0.00000 -0.00000 1.02162 D45 0.09543 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95770 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 -0.00000 0.00000 1.19521 D49 2.22750 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90277 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 -0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 -0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 -0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 -0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 -0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 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0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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 0.000009 0.000004 NO Predicted change in Energy=-2.976200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198775 5.352532 7.722976 2 9 0 -0.353012 7.413173 1.487241 3 9 0 2.966465 10.152439 4.811434 4 8 0 2.742682 5.923942 5.048033 5 1 0 1.796856 5.734409 4.989635 6 7 0 5.148900 6.094971 1.614913 7 7 0 4.904316 8.154300 2.517148 8 7 0 4.749818 7.200353 3.460390 9 7 0 1.889742 7.722707 8.747284 10 7 0 -0.115153 9.158089 15.936224 11 6 0 5.141987 7.441099 1.432345 12 6 0 4.893850 5.982652 2.904682 13 6 0 4.426356 7.547100 4.820152 14 6 0 2.929919 7.315457 5.138502 15 6 0 2.021644 8.094503 4.130966 16 6 0 1.198409 7.391235 3.246299 17 6 0 0.432562 8.101843 2.334543 18 6 0 0.407873 9.498275 2.323059 19 6 0 1.253141 10.183151 3.174622 20 6 0 2.054957 9.486351 4.035988 21 6 0 2.579142 7.838790 6.473703 22 6 0 2.214444 7.117886 7.595909 23 6 0 1.759238 5.500524 9.343258 24 6 0 1.640886 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061519 6.428832 12.130136 27 6 0 0.705994 6.897849 13.384433 28 6 0 0.550904 8.274385 13.592693 29 6 0 0.755627 9.173217 12.537139 30 6 0 1.110400 8.693787 11.287465 31 6 0 0.183584 8.762081 14.885461 32 1 0 5.323331 7.910839 0.475007 33 1 0 4.805652 5.068003 3.472761 34 1 0 1.178594 6.308539 3.205815 35 1 0 -0.319244 9.997046 1.682642 36 1 0 2.596125 8.916411 6.601153 37 1 0 1.599205 4.618044 9.947928 38 1 0 1.181598 5.359945 11.990864 39 1 0 0.549180 6.204890 14.203647 40 1 0 0.635213 10.238390 12.701892 41 1 0 1.270297 9.380667 10.464041 42 1 0 4.681291 8.595154 4.962329 43 1 0 5.015462 6.929206 5.502413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666175 5.438085 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823700 5.659062 5.607478 4.195885 4.770215 7 N 6.501578 5.408278 3.607155 4.006562 4.650309 8 N 5.300180 5.475169 3.704116 2.859796 3.634222 9 N 2.600469 7.604866 4.749089 4.200895 4.252279 10 N 9.343124 14.555907 11.586460 11.712371 11.627776 11 C 7.252355 5.495344 4.847937 4.596916 5.172718 12 C 5.556657 5.620061 4.973694 3.037256 3.741661 13 C 4.266690 5.828258 2.986494 2.349751 3.198257 14 C 3.326733 4.911099 2.856007 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464193 2.521485 16 C 5.019730 2.345564 3.633169 2.789978 2.478393 17 C 6.301860 1.345108 4.093970 4.176474 3.809928 18 C 7.039434 2.371748 3.628544 5.064847 4.817322 19 C 6.701988 3.619359 2.369721 4.885619 4.835412 20 C 5.541032 4.073389 1.369612 3.766691 3.879836 21 C 2.808353 5.800300 2.875087 2.392890 2.691254 22 C 1.769991 6.632861 4.186567 2.862902 2.980109 23 C 1.685351 8.356844 6.605690 4.426670 4.360063 24 C 2.559463 8.496013 6.070921 4.893695 4.867579 25 C 3.989952 9.716640 7.075312 6.352773 6.303239 26 C 4.677053 10.781514 8.429559 7.296397 7.211775 27 C 6.055452 11.955344 9.444491 8.636675 8.544952 28 C 6.760642 12.169664 9.299061 9.129057 9.056295 29 C 6.313199 11.243980 8.095258 8.401957 8.359090 30 C 5.005410 9.991294 6.892868 7.019038 6.992268 31 C 8.184571 13.476639 10.543412 10.553625 10.473625 32 H 8.297038 5.787327 5.420718 5.614275 6.128192 33 H 4.994106 6.004492 5.570111 2.733122 3.434801 34 H 4.728580 2.553337 4.533217 2.447050 1.973293 35 H 8.024810 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091734 2.206357 3.374690 3.655265 37 H 2.418546 9.121794 7.673494 5.198257 5.086257 38 H 4.387433 10.811886 8.814645 7.138486 7.038180 39 H 6.741422 12.805502 10.470916 9.418899 9.309998 40 H 7.148842 11.607189 8.228089 9.035344 9.006340 41 H 4.959978 9.332154 5.951856 6.591662 6.598604 42 H 4.929367 6.230370 2.321321 3.301655 4.062582 43 H 3.917975 6.721334 3.881374 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934589 6.033584 0.000000 10 N 15.562548 14.362252 13.533186 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010289 15.522503 12 C 1.319534 2.205980 1.346236 6.796209 14.317633 13 C 3.592255 2.429190 1.440074 4.678420 12.115596 14 C 4.339256 3.387241 2.478173 3.777714 11.369193 15 C 4.484236 3.304207 2.948238 4.633144 12.044137 16 C 4.466329 3.853268 3.562973 5.554157 12.879497 17 C 5.175832 4.475788 4.551803 6.587136 13.653621 18 C 5.878884 4.697013 5.042465 6.827829 13.627456 19 C 5.858570 4.228426 4.604943 6.124836 12.875616 20 C 5.189946 3.492861 3.580415 5.033294 12.100940 21 C 5.766489 4.600033 3.768221 2.378638 9.926686 22 C 6.740155 5.839810 4.851540 1.340486 8.896646 23 C 8.459935 7.970560 6.814773 2.304412 7.769062 24 C 8.869256 8.021121 7.003897 1.338563 6.855551 25 C 10.291814 9.329583 8.367541 2.436251 5.384958 26 C 11.286632 10.495421 9.453216 3.715340 4.829049 27 C 12.605778 11.717614 10.720572 4.856419 3.506366 28 C 13.013786 11.901022 11.020344 5.057156 2.591660 29 C 12.168462 10.892660 10.111040 4.213455 3.508884 30 C 10.799148 9.570962 8.760069 2.828939 4.829960 31 C 14.417880 13.252542 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958543 16.437213 33 H 2.150368 3.232362 2.133117 6.585634 14.010033 34 H 4.282512 4.214510 3.689685 5.763113 13.109425 35 H 6.717988 5.601579 6.056176 7.743475 14.279710 36 H 6.272142 4.752647 4.177037 2.555344 9.723836 37 H 9.177188 8.868222 7.660472 3.341390 7.707835 38 H 11.132839 10.555489 9.428058 4.074914 5.627906 39 H 13.403199 12.623062 11.578164 5.820032 3.487771 40 H 12.667375 11.238224 10.562433 4.851951 3.491562 41 H 10.205215 8.824011 8.118618 2.465725 5.649231 42 H 4.204136 2.494594 2.050850 4.783283 11.989544 43 H 3.978241 3.228779 2.077003 4.574818 11.838731 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317943 3.259347 1.547363 0.000000 15 C 4.176845 3.770047 2.560716 1.564291 0.000000 16 C 4.341051 3.969520 3.594572 2.565990 1.398191 17 C 4.840375 4.971832 4.736705 3.836324 2.398409 18 C 5.238051 5.729038 5.117691 4.364875 2.800600 19 C 5.067298 5.565233 4.441377 3.859026 2.422322 20 C 4.526783 4.649201 3.162142 2.587253 1.395483 21 C 5.669358 4.641232 2.496300 1.476375 2.421695 22 C 6.831141 5.520469 3.575138 2.567058 3.605105 23 C 8.819942 7.177291 5.635644 4.726992 5.827999 24 C 9.022442 7.606577 5.685371 4.788728 5.745953 25 C 10.386090 9.031817 7.004749 6.157928 7.020549 26 C 11.494244 9.999742 8.124563 7.291088 8.226969 27 C 12.760312 11.322584 9.359997 8.550767 9.422822 28 C 13.024841 11.762092 9.617981 8.834738 9.577041 29 C 12.064694 10.958505 8.698874 7.932128 8.569141 30 C 10.721302 9.588316 7.357758 6.558978 7.239129 31 C 14.398510 13.170076 10.990348 10.229285 10.930841 32 H 1.081683 3.131402 4.451646 5.275518 4.929595 33 H 3.147699 1.080313 2.846972 3.368103 4.164569 34 H 4.487357 3.741658 3.832502 2.795765 2.180895 35 H 6.034945 6.692166 6.194104 5.448940 3.885063 36 H 5.947649 5.248846 2.897711 2.194042 2.665968 37 H 9.645522 7.894565 6.547232 5.672514 6.789792 38 H 11.467267 9.835003 8.168918 7.337269 8.364298 39 H 13.628215 12.107525 10.241290 9.438121 10.353632 40 H 12.455462 11.499244 9.150827 8.426985 8.943110 41 H 10.016159 9.045471 6.721322 5.948176 6.505888 42 H 3.742308 3.332305 1.087945 2.176228 2.831172 43 H 4.104082 2.767483 1.092848 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969521 4.258901 2.988591 22 C 4.475059 5.641386 6.060767 5.465138 4.278796 23 C 6.407982 7.592695 8.190934 7.761135 6.643899 24 C 6.518129 7.594735 7.960637 7.363573 6.287382 25 C 7.821837 8.807594 9.052859 8.396692 7.400258 26 C 8.936863 9.957318 10.296965 9.712511 8.709224 27 C 10.162070 11.118652 11.366842 10.739312 9.793542 28 C 10.404187 11.260094 11.336799 10.614741 9.749956 29 C 9.470546 10.263780 10.225166 9.429964 8.605573 30 C 8.146456 8.998037 9.027809 8.249655 7.355560 31 C 11.763468 12.570737 12.585953 11.845131 11.033479 32 H 4.996501 5.235836 5.486071 5.386815 5.083807 33 H 4.296614 5.442760 6.347408 6.234899 5.235011 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840361 3.892217 2.682865 37 H 7.263819 8.453493 9.130967 8.773133 7.671973 38 H 8.977408 10.065962 10.544709 10.049606 9.003890 39 H 11.040489 12.020302 12.329426 11.745702 10.789655 40 H 9.890992 10.587153 10.407671 9.547448 8.813576 41 H 7.487243 8.271996 8.187380 7.333478 6.476629 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457961 5.693280 6.159405 5.491978 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596978 7.810326 9.856889 10.014247 11.358255 33 H 4.651909 5.283628 6.628005 7.230447 8.675839 34 H 3.870696 4.582679 6.217576 6.558858 7.926769 35 H 6.001081 7.048110 9.122710 8.859012 9.887626 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058039 4.652630 3.404389 40 H 6.951783 6.188908 5.915339 4.624226 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697289 3.899154 6.108001 5.916491 7.110848 43 H 2.776041 3.502003 5.234140 5.407101 6.721353 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715728 2.449767 1.429692 2.451710 3.716076 32 H 12.498057 13.747699 13.963593 12.959651 11.630609 33 H 9.529980 10.881028 11.436642 10.743297 9.373942 34 H 8.925899 10.206611 10.589891 9.770306 8.426573 35 H 11.126041 12.148582 12.065407 10.938654 9.797704 36 H 6.254016 7.325304 7.312780 6.220073 4.921226 37 H 2.886190 4.219586 5.268024 5.307094 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317040 9.466556 9.573201 8.551184 7.264182 43 H 7.733741 8.983248 9.337795 8.524621 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323276 0.000000 33 H 12.855327 4.163681 0.000000 34 H 11.975977 5.215699 3.842621 0.000000 35 H 13.269981 6.135902 7.332431 4.262471 0.000000 36 H 8.629828 6.780745 5.429465 4.509845 5.818840 37 H 6.599717 10.698030 7.239582 6.963532 10.046346 38 H 4.577036 12.501039 9.261591 8.836115 11.402398 39 H 2.671658 14.634834 11.600086 11.016316 13.111452 40 H 2.674216 13.300100 11.371118 10.291475 11.063141 41 H 4.594839 10.879719 8.942919 7.882145 8.945363 42 H 10.896136 4.584382 3.830806 4.536830 6.142230 43 H 10.712053 5.131588 2.761808 4.514548 7.243022 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213233 0.000000 39 H 8.327079 4.661736 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110384 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083280 8.492040 10.401427 8.886609 43 H 3.318042 6.064230 7.698123 9.807334 9.053716 41 42 43 41 H 0.000000 42 H 6.520793 0.000000 43 H 6.682341 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167532 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660610757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000008 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2424 2267. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3030 2923. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 3 cycles NFock= 3 Conv=0.67D-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 0.000000860 0.000000096 0.000000286 2 9 -0.000001345 -0.000001434 0.000000694 3 9 -0.000001353 -0.000000094 -0.000000630 4 8 0.000000101 -0.000000090 0.000000022 5 1 -0.000000051 -0.000000358 0.000000361 6 7 -0.000000915 0.000000156 -0.000000585 7 7 -0.000001338 0.000000206 -0.000000804 8 7 -0.000000734 0.000000244 -0.000000659 9 7 0.000000460 0.000000146 0.000000008 10 7 0.000001937 0.000000559 0.000000327 11 6 -0.000001413 0.000000110 -0.000000740 12 6 -0.000000665 0.000000243 -0.000000488 13 6 -0.000000579 0.000000335 -0.000000578 14 6 -0.000000342 0.000000023 -0.000000173 15 6 -0.000000849 -0.000000507 0.000000013 16 6 -0.000000938 -0.000000752 0.000000258 17 6 -0.000001358 -0.000001119 0.000000406 18 6 -0.000001741 -0.000001188 0.000000200 19 6 -0.000001786 -0.000000766 -0.000000157 20 6 -0.000001201 -0.000000342 -0.000000159 21 6 -0.000000194 0.000000074 -0.000000223 22 6 0.000000287 0.000000156 0.000000140 23 6 0.000001238 0.000000227 0.000000411 24 6 0.000000929 0.000000209 0.000000307 25 6 0.000001178 0.000000325 0.000000244 26 6 0.000001705 0.000000430 0.000000418 27 6 0.000001908 0.000000395 0.000000435 28 6 0.000001580 0.000000423 0.000000255 29 6 0.000001046 0.000000388 0.000000098 30 6 0.000000853 0.000000238 0.000000097 31 6 0.000001693 0.000000604 0.000000593 32 1 -0.000001784 0.000000025 -0.000000879 33 1 -0.000000182 0.000000267 -0.000000343 34 1 -0.000000611 -0.000000799 0.000000426 35 1 -0.000002070 -0.000001418 0.000000345 36 1 -0.000000464 0.000000094 -0.000000284 37 1 0.000001651 0.000000245 0.000000563 38 1 0.000001966 0.000000399 0.000000560 39 1 0.000002294 0.000000526 0.000000642 40 1 0.000000764 0.000000375 0.000000062 41 1 0.000000433 0.000000235 -0.000000009 42 1 -0.000000817 0.000000481 -0.000000821 43 1 -0.000000153 0.000000632 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002294 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000030 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 31 DE= 2.27D-12 DEPred=-2.98D-12 R=-7.64D-01 Trust test=-7.64D-01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 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 --- 0.00106 0.00273 0.00373 0.00518 0.00693 Eigenvalues --- 0.01205 0.01513 0.01566 0.01710 0.01797 Eigenvalues --- 0.01824 0.01861 0.01901 0.02038 0.02072 Eigenvalues --- 0.02075 0.02103 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02192 0.02210 0.02216 0.02237 Eigenvalues --- 0.02319 0.02420 0.02458 0.02504 0.02531 Eigenvalues --- 0.02584 0.04157 0.04516 0.04764 0.05423 Eigenvalues --- 0.05527 0.06356 0.06538 0.07240 0.07384 Eigenvalues --- 0.07650 0.08423 0.09409 0.11871 0.12646 Eigenvalues --- 0.15105 0.15732 0.15809 0.15918 0.15953 Eigenvalues --- 0.15999 0.16004 0.16006 0.16048 0.16102 Eigenvalues --- 0.16220 0.16526 0.18854 0.21190 0.22027 Eigenvalues --- 0.22611 0.22985 0.23152 0.23600 0.23698 Eigenvalues --- 0.23929 0.24189 0.24580 0.24794 0.24991 Eigenvalues --- 0.25075 0.25173 0.25374 0.25851 0.26393 Eigenvalues --- 0.27528 0.28556 0.32199 0.33331 0.34322 Eigenvalues --- 0.34400 0.34824 0.34969 0.35210 0.35322 Eigenvalues --- 0.35360 0.35382 0.35448 0.35543 0.35795 Eigenvalues --- 0.35841 0.35966 0.36413 0.36936 0.40138 Eigenvalues --- 0.40309 0.40794 0.41237 0.41856 0.42480 Eigenvalues --- 0.43149 0.44163 0.44859 0.45568 0.45984 Eigenvalues --- 0.46530 0.46599 0.46766 0.47218 0.48743 Eigenvalues --- 0.49224 0.50761 0.51660 0.52392 0.52425 Eigenvalues --- 0.53915 0.54493 0.55332 0.56270 0.57394 Eigenvalues --- 0.60168 0.65895 1.26952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.32234968D-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= 1.06158632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004121 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 -0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 -0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 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D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33312 0.00000 0.00000 0.00000 0.00000 -0.33312 D22 -2.41202 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77731 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 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-0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00001 -0.00001 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19520 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00006 -0.00006 -3.08792 D80 0.05420 -0.00000 0.00000 -0.00006 -0.00006 0.05415 D81 0.06451 -0.00000 0.00000 -0.00006 -0.00006 0.06445 D82 -3.07661 -0.00000 0.00000 -0.00006 -0.00006 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-9.758442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198799 5.352529 7.722980 2 9 0 -0.353037 7.413144 1.487280 3 9 0 2.966462 10.152437 4.811428 4 8 0 2.742712 5.923939 5.048037 5 1 0 1.796887 5.734398 4.989641 6 7 0 5.148899 6.094989 1.614898 7 7 0 4.904309 8.154316 2.517135 8 7 0 4.749823 7.200367 3.460378 9 7 0 1.889755 7.722704 8.747284 10 7 0 -0.115177 9.158098 15.936211 11 6 0 5.141977 7.441117 1.432331 12 6 0 4.893859 5.982667 2.904669 13 6 0 4.426369 7.547113 4.820142 14 6 0 2.929937 7.315456 5.138504 15 6 0 2.021646 8.094494 4.130975 16 6 0 1.198404 7.391219 3.246319 17 6 0 0.432543 8.101821 2.334571 18 6 0 0.407846 9.498253 2.323084 19 6 0 1.253120 10.183136 3.174635 20 6 0 2.054950 9.486342 4.035993 21 6 0 2.579162 7.838788 6.473705 22 6 0 2.214463 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343260 24 6 0 1.640895 6.844518 9.726369 25 6 0 1.266476 7.318413 11.067497 26 6 0 1.061449 6.428829 12.130117 27 6 0 0.705917 6.897849 13.384412 28 6 0 0.550893 8.274390 13.592685 29 6 0 0.755686 9.173225 12.537147 30 6 0 1.110464 8.693792 11.287476 31 6 0 0.183565 8.762089 14.885450 32 1 0 5.323311 7.910857 0.474991 33 1 0 4.805672 5.068018 3.472748 34 1 0 1.178595 6.308523 3.205839 35 1 0 -0.319282 9.997018 1.682675 36 1 0 2.596142 8.916409 6.601155 37 1 0 1.599223 4.618041 9.947930 38 1 0 1.181472 5.359937 11.990835 39 1 0 0.549046 6.204887 14.203613 40 1 0 0.635322 10.238402 12.701910 41 1 0 1.270415 9.380674 10.464063 42 1 0 4.681295 8.595169 4.962315 43 1 0 5.015486 6.929226 5.502399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045705 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947766 4.241020 0.000000 5 H 2.788996 4.439245 4.573701 0.966396 0.000000 6 N 6.823709 5.659074 5.607470 4.195883 4.770210 7 N 6.501586 5.408292 3.607148 4.006563 4.650308 8 N 5.300190 5.475178 3.704110 2.859795 3.634219 9 N 2.600468 7.604841 4.749091 4.200895 4.252278 10 N 9.343126 14.555860 11.586459 11.712372 11.627773 11 C 7.252363 5.495360 4.847930 4.596916 5.172715 12 C 5.556668 5.620069 4.973688 3.037254 3.741655 13 C 4.266701 5.828262 2.986490 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522417 3.618353 2.364493 2.464193 2.521484 16 C 5.019715 2.345564 3.633170 2.789979 2.478389 17 C 6.301842 1.345108 4.093970 4.176476 3.809924 18 C 7.039419 2.371749 3.628544 5.064848 4.817320 19 C 6.701979 3.619360 2.369721 4.885620 4.835412 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800293 2.875090 2.392891 2.691256 22 C 1.769991 6.632843 4.186569 2.862903 2.980109 23 C 1.685351 8.356812 6.605693 4.426671 4.360059 24 C 2.559463 8.495981 6.070924 4.893696 4.867576 25 C 3.989952 9.716603 7.075313 6.352774 6.303235 26 C 4.677055 10.781449 8.429564 7.296398 7.211761 27 C 6.055453 11.955278 9.444494 8.636676 8.544940 28 C 6.760644 12.169621 9.299060 9.129058 9.056293 29 C 6.313200 11.243964 8.095254 8.401958 8.359096 30 C 5.005411 9.991283 6.892864 7.019039 6.992275 31 C 8.184573 13.476593 10.543411 10.553626 10.473622 32 H 8.297046 5.787346 5.420710 5.614275 6.128190 33 H 4.994117 6.004496 5.570105 2.733118 3.434794 34 H 4.728563 2.553336 4.533218 2.447052 1.973286 35 H 8.024792 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655268 37 H 2.418546 9.121761 7.673496 5.198258 5.086251 38 H 4.387435 10.811801 8.814655 7.138488 7.038158 39 H 6.741424 12.805420 10.470922 9.418900 9.309981 40 H 7.148843 11.607191 8.228081 9.035345 9.006352 41 H 4.959978 9.332171 5.951847 6.591663 6.598622 42 H 4.929379 6.230373 2.321314 3.301655 4.062582 43 H 3.917994 6.721339 3.881370 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033590 0.000000 10 N 15.562556 14.362257 13.533195 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522508 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592255 2.429190 1.440074 4.678428 12.115607 14 C 4.339255 3.387242 2.478173 3.777714 11.369193 15 C 4.484237 3.304210 2.948239 4.633134 12.044122 16 C 4.466336 3.853279 3.562980 5.554139 12.879469 17 C 5.175840 4.475799 4.551809 6.587115 13.653583 18 C 5.878887 4.697020 5.042468 6.827809 13.627417 19 C 5.858568 4.228427 4.604942 6.124822 12.875589 20 C 5.189942 3.492860 3.580413 5.033286 12.100925 21 C 5.766489 4.600034 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851545 1.340486 8.896646 23 C 8.459945 7.970570 6.814785 2.304412 7.769064 24 C 8.869264 8.021129 7.003907 1.338563 6.855551 25 C 10.291823 9.329591 8.367551 2.436251 5.384959 26 C 11.286653 10.495442 9.453241 3.715342 4.829049 27 C 12.605797 11.717633 10.720594 4.856420 3.506366 28 C 13.013794 11.901028 11.020354 5.057156 2.591660 29 C 12.168459 10.892653 10.111036 4.213453 3.508884 30 C 10.799143 9.570955 8.760064 2.828936 4.829960 31 C 14.417889 13.252548 12.402498 6.455113 1.161968 32 H 2.151090 2.098854 3.121893 8.958546 16.437217 33 H 2.150368 3.232362 2.133117 6.585640 14.010047 34 H 4.282523 4.214523 3.689695 5.763096 13.109398 35 H 6.717993 5.601587 6.056180 7.743452 14.279662 36 H 6.272140 4.752645 4.177035 2.555344 9.723834 37 H 9.177199 8.868232 7.660484 3.341391 7.707840 38 H 11.132872 10.555523 9.428097 4.074918 5.627906 39 H 13.403226 12.623088 11.578195 5.820034 3.487771 40 H 12.667363 11.238208 10.562419 4.851948 3.491563 41 H 10.205200 8.823991 8.118598 2.465721 5.649231 42 H 4.204136 2.494593 2.050850 4.783292 11.989555 43 H 3.978243 3.228778 2.077004 4.574831 11.838751 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317943 3.259346 1.547362 0.000000 15 C 4.176847 3.770046 2.560717 1.564292 0.000000 16 C 4.341061 3.969525 3.594576 2.565991 1.398191 17 C 4.840386 4.971837 4.736709 3.836324 2.398409 18 C 5.238058 5.729040 5.117692 4.364875 2.800600 19 C 5.067298 5.565231 4.441376 3.859027 2.422322 20 C 4.526781 4.649197 3.162140 2.587253 1.395483 21 C 5.669358 4.641231 2.496302 1.476375 2.421692 22 C 6.831145 5.520474 3.575145 2.567058 3.605097 23 C 8.819951 7.177303 5.635658 4.726993 5.827989 24 C 9.022449 7.606587 5.685383 4.788728 5.745942 25 C 10.386097 9.031827 7.004762 6.157928 7.020536 26 C 11.494263 9.999767 8.124592 7.291091 8.226949 27 C 12.760330 11.322607 9.360023 8.550769 9.422802 28 C 13.024847 11.762103 9.617992 8.834738 9.577027 29 C 12.064688 10.958503 8.698870 7.932124 8.569133 30 C 10.721296 9.588312 7.357752 6.558975 7.239124 31 C 14.398515 13.170087 10.990359 10.229285 10.930826 32 H 1.081683 3.131402 4.451646 5.275518 4.929598 33 H 3.147699 1.080313 2.846972 3.368100 4.164567 34 H 4.487371 3.741667 3.832508 2.795766 2.180895 35 H 6.034953 6.692169 6.194105 5.448941 3.885063 36 H 5.947647 5.248843 2.897708 2.194042 2.665967 37 H 9.645532 7.894578 6.547246 5.672514 6.789781 38 H 11.467298 9.835041 8.168962 7.337276 8.364275 39 H 13.628240 12.107557 10.241325 9.438125 10.353608 40 H 12.455447 11.499233 9.150812 8.426980 8.943107 41 H 10.016141 9.045455 6.721298 5.948170 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767484 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538761 4.670073 4.969516 4.258899 2.988590 22 C 4.475046 5.641371 6.060753 5.465129 4.278791 23 C 6.407962 7.592670 8.190911 7.761120 6.643891 24 C 6.518108 7.594709 7.960613 7.363557 6.287373 25 C 7.821813 8.807563 9.052829 8.396672 7.400247 26 C 8.936824 9.957266 10.296915 9.712478 8.709206 27 C 10.162031 11.118600 11.366790 10.739278 9.793524 28 C 10.404160 11.260059 11.336764 10.614717 9.749943 29 C 9.470535 10.263766 10.225152 9.429952 8.605565 30 C 8.146449 8.998028 9.027799 8.249648 7.355555 31 C 11.763441 12.570700 12.585916 11.845105 11.033465 32 H 4.996513 5.235849 5.486079 5.386815 5.083805 33 H 4.296616 5.442762 6.347407 6.234896 5.235008 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263798 8.453466 9.130943 8.773118 7.671964 38 H 8.977357 10.065895 10.544646 10.049565 9.003871 39 H 11.040441 12.020236 12.329362 11.745661 10.789633 40 H 9.890991 10.587153 10.407670 9.547445 8.813572 41 H 7.487253 8.272010 8.187393 7.333486 6.476631 42 H 4.065054 5.019992 5.103280 4.179692 2.924029 43 H 4.457964 5.693283 6.159407 5.491978 4.177794 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023823 4.728982 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596978 7.810329 9.856897 10.014253 11.358261 33 H 4.651909 5.283633 6.628019 7.230459 8.675851 34 H 3.870691 4.582666 6.217553 6.558836 7.926744 35 H 6.001075 7.048095 9.122683 8.858982 9.887590 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207815 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899161 6.108015 5.916505 7.110861 43 H 2.776043 3.502015 5.234163 5.407122 6.721374 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747715 13.963597 12.959644 11.630602 33 H 9.530008 10.881054 11.436656 10.743297 9.373941 34 H 8.925858 10.206570 10.589864 9.770296 8.426566 35 H 11.125981 12.148520 12.065364 10.938636 9.797692 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317073 9.466585 9.573213 8.551177 7.264174 43 H 7.733787 8.983290 9.337815 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323280 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975951 5.215714 3.842627 0.000000 35 H 13.269935 6.135912 7.332432 4.262471 0.000000 36 H 8.629826 6.780742 5.429462 4.509843 5.818836 37 H 6.599721 10.698039 7.239597 6.963509 10.046317 38 H 4.577035 12.501067 9.261632 8.836061 11.402322 39 H 2.671658 14.634856 11.600120 11.016266 13.111374 40 H 2.674216 13.300085 11.371109 10.291475 11.063141 41 H 4.594839 10.879701 8.942904 7.882155 8.945379 42 H 10.896148 4.584381 3.830806 4.536834 6.142230 43 H 10.712072 5.131587 2.761811 4.514554 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083295 8.492089 10.401467 8.886588 43 H 3.318039 6.064253 7.698190 9.807389 9.053698 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682311 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585071 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663032128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000055 -0.000032 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3194 1092. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.72D-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 0.000000842 0.000000181 0.000000351 2 9 -0.000001392 -0.000001471 0.000000650 3 9 -0.000001338 -0.000000117 -0.000000664 4 8 0.000000168 -0.000000036 0.000000029 5 1 -0.000000140 -0.000000371 0.000000348 6 7 -0.000000825 0.000000189 -0.000000688 7 7 -0.000001323 0.000000087 -0.000000821 8 7 -0.000000698 0.000000216 -0.000000564 9 7 0.000000464 0.000000131 0.000000029 10 7 0.000001963 0.000000551 0.000000312 11 6 -0.000001458 0.000000122 -0.000000817 12 6 -0.000000729 0.000000369 -0.000000408 13 6 -0.000000592 0.000000345 -0.000000494 14 6 -0.000000470 0.000000083 -0.000000184 15 6 -0.000000731 -0.000000640 0.000000142 16 6 -0.000000941 -0.000000738 0.000000242 17 6 -0.000001328 -0.000000990 0.000000406 18 6 -0.000001690 -0.000001327 0.000000133 19 6 -0.000001843 -0.000000662 -0.000000181 20 6 -0.000001221 -0.000000339 -0.000000039 21 6 -0.000000195 -0.000000008 -0.000000240 22 6 0.000000333 0.000000146 0.000000116 23 6 0.000001257 0.000000193 0.000000305 24 6 0.000000870 0.000000272 0.000000361 25 6 0.000001210 0.000000369 0.000000220 26 6 0.000001709 0.000000451 0.000000400 27 6 0.000001914 0.000000585 0.000000473 28 6 0.000001603 0.000000382 0.000000234 29 6 0.000000995 0.000000309 0.000000230 30 6 0.000000860 0.000000173 0.000000066 31 6 0.000001676 0.000000584 0.000000513 32 1 -0.000001764 0.000000015 -0.000000913 33 1 -0.000000196 0.000000260 -0.000000339 34 1 -0.000000633 -0.000000820 0.000000418 35 1 -0.000002109 -0.000001408 0.000000339 36 1 -0.000000472 0.000000090 -0.000000269 37 1 0.000001658 0.000000240 0.000000580 38 1 0.000002006 0.000000365 0.000000531 39 1 0.000002322 0.000000529 0.000000641 40 1 0.000000743 0.000000365 0.000000054 41 1 0.000000408 0.000000241 -0.000000033 42 1 -0.000000776 0.000000489 -0.000000806 43 1 -0.000000138 0.000000597 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000042 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 32 DE= -1.00D-11 DEPred=-9.76D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 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 --- 0.00089 0.00265 0.00375 0.00517 0.00720 Eigenvalues --- 0.01204 0.01517 0.01560 0.01709 0.01794 Eigenvalues --- 0.01819 0.01862 0.01934 0.02039 0.02070 Eigenvalues --- 0.02075 0.02089 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02186 0.02210 0.02216 0.02232 Eigenvalues --- 0.02313 0.02422 0.02453 0.02503 0.02530 Eigenvalues --- 0.02596 0.04177 0.04566 0.04769 0.05420 Eigenvalues --- 0.05533 0.06381 0.06553 0.07170 0.07421 Eigenvalues --- 0.07619 0.08420 0.09423 0.11800 0.12640 Eigenvalues --- 0.15039 0.15739 0.15814 0.15922 0.15961 Eigenvalues --- 0.15998 0.16004 0.16006 0.16053 0.16106 Eigenvalues --- 0.16235 0.16544 0.18874 0.21223 0.22027 Eigenvalues --- 0.22616 0.22973 0.23128 0.23668 0.23750 Eigenvalues --- 0.23924 0.24225 0.24592 0.24799 0.25007 Eigenvalues --- 0.25071 0.25182 0.25400 0.25856 0.26430 Eigenvalues --- 0.27532 0.28583 0.32186 0.33363 0.34306 Eigenvalues --- 0.34400 0.34831 0.34968 0.35213 0.35322 Eigenvalues --- 0.35362 0.35383 0.35447 0.35546 0.35797 Eigenvalues --- 0.35847 0.35960 0.36566 0.36976 0.40172 Eigenvalues --- 0.40379 0.40939 0.41244 0.41903 0.42483 Eigenvalues --- 0.43147 0.44258 0.44917 0.45583 0.46154 Eigenvalues --- 0.46486 0.46615 0.46765 0.47290 0.48808 Eigenvalues --- 0.49252 0.50679 0.51694 0.52413 0.52597 Eigenvalues --- 0.53833 0.54478 0.55397 0.56495 0.57381 Eigenvalues --- 0.60154 0.66005 1.27006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.73819763D-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: 0.52267 0.47733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001943 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 0.00000 2.65878 R7 2.56714 -0.00000 -0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 -0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 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0.00000 0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 -0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.321275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722978 2 9 0 -0.353025 7.413158 1.487262 3 9 0 2.966464 10.152438 4.811430 4 8 0 2.742699 5.923940 5.048035 5 1 0 1.796873 5.734403 4.989638 6 7 0 5.148901 6.094979 1.614906 7 7 0 4.904312 8.154308 2.517140 8 7 0 4.749822 7.200360 3.460384 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115165 9.158094 15.936217 11 6 0 5.141983 7.441107 1.432337 12 6 0 4.893856 5.982660 2.904676 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130971 16 6 0 1.198406 7.391227 3.246310 17 6 0 0.432551 8.101832 2.334559 18 6 0 0.407857 9.498264 2.323074 19 6 0 1.253128 10.183144 3.174631 20 6 0 2.054953 9.486347 4.035992 21 6 0 2.579153 7.838789 6.473703 22 6 0 2.214454 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061482 6.428830 12.130126 27 6 0 0.705953 6.897849 13.384421 28 6 0 0.550898 8.274388 13.592689 29 6 0 0.755658 9.173221 12.537143 30 6 0 1.110433 8.693789 11.287470 31 6 0 0.183574 8.762085 14.885455 32 1 0 5.323321 7.910846 0.474998 33 1 0 4.805664 5.068010 3.472756 34 1 0 1.178595 6.308531 3.205827 35 1 0 -0.319267 9.997032 1.682663 36 1 0 2.596134 8.916410 6.601154 37 1 0 1.599214 4.618042 9.947929 38 1 0 1.181532 5.359941 11.990848 39 1 0 0.549110 6.204888 14.203629 40 1 0 0.635270 10.238396 12.701901 41 1 0 1.270358 9.380671 10.464052 42 1 0 4.681294 8.595163 4.962321 43 1 0 5.015475 6.929217 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823705 5.659071 5.607475 4.195883 4.770212 7 N 6.501582 5.408286 3.607153 4.006562 4.650308 8 N 5.300185 5.475175 3.704113 2.859795 3.634220 9 N 2.600468 7.604852 4.749090 4.200895 4.252278 10 N 9.343125 14.555882 11.586459 11.712372 11.627775 11 C 7.252359 5.495354 4.847935 4.596915 5.172716 12 C 5.556663 5.620067 4.973692 3.037254 3.741658 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364493 2.464193 2.521484 16 C 5.019722 2.345564 3.633169 2.789979 2.478391 17 C 6.301850 1.345108 4.093970 4.176475 3.809926 18 C 7.039425 2.371748 3.628544 5.064848 4.817320 19 C 6.701982 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875089 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605692 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781479 8.429562 7.296398 7.211768 27 C 6.055452 11.955308 9.444492 8.636676 8.544946 28 C 6.760643 12.169641 9.299060 9.129058 9.056294 29 C 6.313199 11.243970 8.095256 8.401958 8.359093 30 C 5.005410 9.991287 6.892866 7.019039 6.992271 31 C 8.184572 13.476614 10.543412 10.553626 10.473623 32 H 8.297042 5.787338 5.420716 5.614274 6.128190 33 H 4.994111 6.004497 5.570109 2.733120 3.434798 34 H 4.728571 2.553337 4.533217 2.447051 1.973290 35 H 8.024799 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121776 7.673495 5.198258 5.086254 38 H 4.387434 10.811840 8.814650 7.138487 7.038168 39 H 6.741423 12.805458 10.470919 9.418900 9.309989 40 H 7.148842 11.607189 8.228085 9.035345 9.006346 41 H 4.959978 9.332162 5.951851 6.591663 6.598613 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917986 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033587 0.000000 10 N 15.562552 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010291 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592255 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387241 2.478173 3.777714 11.369193 15 C 4.484238 3.304209 2.948240 4.633138 12.044129 16 C 4.466335 3.853274 3.562977 5.554147 12.879482 17 C 5.175839 4.475794 4.551808 6.587124 13.653600 18 C 5.878890 4.697019 5.042469 6.827816 13.627433 19 C 5.858573 4.228430 4.604945 6.124827 12.875599 20 C 5.189947 3.492862 3.580416 5.033289 12.100931 21 C 5.766489 4.600034 3.768221 2.378638 9.926685 22 C 6.740157 5.839812 4.851543 1.340486 8.896646 23 C 8.459940 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003903 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495432 9.453229 3.715341 4.829049 27 C 12.605788 11.717624 10.720584 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168460 10.892657 10.111038 4.213454 3.508884 30 C 10.799145 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252546 12.402494 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585637 14.010040 34 H 4.282519 4.214517 3.689691 5.763104 13.109411 35 H 6.717996 5.601586 6.056181 7.743460 14.279681 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177194 8.868228 7.660479 3.341391 7.707838 38 H 11.132856 10.555507 9.428078 4.074916 5.627906 39 H 13.403213 12.623076 11.578181 5.820033 3.487771 40 H 12.667369 11.238216 10.562426 4.851950 3.491562 41 H 10.205207 8.824001 8.118608 2.465723 5.649231 42 H 4.204136 2.494594 2.050850 4.783288 11.989550 43 H 3.978242 3.228779 2.077004 4.574825 11.838741 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317943 3.259347 1.547362 0.000000 15 C 4.176847 3.770048 2.560717 1.564291 0.000000 16 C 4.341057 3.969524 3.594575 2.565990 1.398191 17 C 4.840383 4.971837 4.736708 3.836324 2.398410 18 C 5.238058 5.729042 5.117693 4.364875 2.800600 19 C 5.067302 5.565235 4.441378 3.859027 2.422322 20 C 4.526784 4.649201 3.162141 2.587253 1.395483 21 C 5.669358 4.641231 2.496301 1.476375 2.421693 22 C 6.831143 5.520472 3.575142 2.567058 3.605100 23 C 8.819947 7.177297 5.635652 4.726992 5.827993 24 C 9.022446 7.606582 5.685377 4.788728 5.745947 25 C 10.386094 9.031822 7.004756 6.157928 7.020541 26 C 11.494254 9.999754 8.124578 7.291090 8.226958 27 C 12.760322 11.322596 9.360011 8.550768 9.422811 28 C 13.024844 11.762097 9.617987 8.834738 9.577033 29 C 12.064691 10.958503 8.698872 7.932126 8.569136 30 C 10.721299 9.588314 7.357755 6.558976 7.239126 31 C 14.398513 13.170081 10.990354 10.229285 10.930833 32 H 1.081683 3.131402 4.451646 5.275518 4.929598 33 H 3.147699 1.080313 2.846972 3.368102 4.164569 34 H 4.487364 3.741664 3.832505 2.795765 2.180895 35 H 6.034954 6.692171 6.194106 5.448940 3.885063 36 H 5.947649 5.248844 2.897709 2.194042 2.665967 37 H 9.645528 7.894572 6.547240 5.672515 6.789786 38 H 11.467283 9.835022 8.168941 7.337273 8.364285 39 H 13.628228 12.107541 10.241308 9.438123 10.353619 40 H 12.455455 11.499238 9.150819 8.426982 8.943108 41 H 10.016150 9.045462 6.721310 5.948173 6.505889 42 H 3.742307 3.332305 1.087945 2.176228 2.831172 43 H 4.104082 2.767483 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465132 4.278793 23 C 6.407971 7.592681 8.190920 7.761125 6.643893 24 C 6.518117 7.594720 7.960622 7.363562 6.287376 25 C 7.821824 8.807576 9.052841 8.396679 7.400251 26 C 8.936842 9.957289 10.296937 9.712491 8.709213 27 C 10.162049 11.118623 11.366812 10.739292 9.793531 28 C 10.404172 11.260074 11.336778 10.614726 9.749948 29 C 9.470539 10.263771 10.225156 9.429955 8.605567 30 C 8.146452 8.998031 9.027801 8.249649 7.355556 31 C 11.763454 12.570716 12.585931 11.845115 11.033470 32 H 4.996508 5.235845 5.486079 5.386820 5.083808 33 H 4.296617 5.442764 6.347410 6.234900 5.235011 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263807 8.453478 9.130953 8.773123 7.671967 38 H 8.977381 10.065926 10.544674 10.049582 9.003879 39 H 11.040463 12.020266 12.329390 11.745678 10.789642 40 H 9.890991 10.587152 10.407668 9.547444 8.813573 41 H 7.487247 8.272001 8.187384 7.333480 6.476628 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470791 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596978 7.810328 9.856894 10.014251 11.358259 33 H 4.651909 5.283631 6.628012 7.230453 8.675845 34 H 3.870693 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048100 9.122693 8.858993 9.887604 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776042 3.502010 5.234153 5.407112 6.721364 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498066 13.747708 13.963595 12.959648 11.630606 33 H 9.529994 10.881041 11.436649 10.743297 9.373941 34 H 8.925878 10.206590 10.589877 9.770301 8.426569 35 H 11.126006 12.148546 12.065380 10.938641 9.797694 36 H 6.254018 7.325305 7.312779 6.220070 4.921222 37 H 2.886190 4.219587 5.268027 5.307096 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317058 9.466572 9.573208 8.551181 7.264178 43 H 7.733765 8.983270 9.337806 8.524619 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975964 5.215707 3.842626 0.000000 35 H 13.269953 6.135913 7.332435 4.262471 0.000000 36 H 8.629827 6.780744 5.429464 4.509844 5.818837 37 H 6.599719 10.698035 7.239590 6.963520 10.046328 38 H 4.577036 12.501054 9.261612 8.836087 11.402355 39 H 2.671658 14.634845 11.600103 11.016290 13.111408 40 H 2.674216 13.300093 11.371113 10.291475 11.063137 41 H 4.594840 10.879710 8.942911 7.882150 8.945368 42 H 10.896143 4.584382 3.830806 4.536833 6.142231 43 H 10.712063 5.131588 2.761809 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543069 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083289 8.492066 10.401448 8.886598 43 H 3.318041 6.064243 7.698158 9.807363 9.053707 41 42 43 41 H 0.000000 42 H 6.520778 0.000000 43 H 6.682325 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661443754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000027 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2701 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000853 0.000000118 0.000000295 2 9 -0.000001371 -0.000001459 0.000000688 3 9 -0.000001290 -0.000000054 -0.000000572 4 8 0.000000021 -0.000000094 0.000000062 5 1 -0.000000015 -0.000000378 0.000000352 6 7 -0.000000961 0.000000158 -0.000000611 7 7 -0.000001288 0.000000170 -0.000000778 8 7 -0.000000815 0.000000280 -0.000000631 9 7 0.000000448 0.000000183 0.000000044 10 7 0.000001928 0.000000570 0.000000362 11 6 -0.000001407 0.000000092 -0.000000758 12 6 -0.000000590 0.000000261 -0.000000487 13 6 -0.000000545 0.000000362 -0.000000584 14 6 -0.000000366 0.000000026 -0.000000195 15 6 -0.000000864 -0.000000483 0.000000002 16 6 -0.000000909 -0.000000772 0.000000278 17 6 -0.000001340 -0.000001115 0.000000393 18 6 -0.000001734 -0.000001151 0.000000205 19 6 -0.000001761 -0.000000759 -0.000000147 20 6 -0.000001304 -0.000000417 -0.000000212 21 6 -0.000000191 0.000000066 -0.000000173 22 6 0.000000308 0.000000104 0.000000097 23 6 0.000001260 0.000000193 0.000000370 24 6 0.000000954 0.000000237 0.000000247 25 6 0.000001168 0.000000329 0.000000265 26 6 0.000001693 0.000000394 0.000000476 27 6 0.000001893 0.000000486 0.000000470 28 6 0.000001566 0.000000437 0.000000324 29 6 0.000001031 0.000000348 0.000000171 30 6 0.000000837 0.000000301 0.000000123 31 6 0.000001751 0.000000527 0.000000374 32 1 -0.000001783 0.000000027 -0.000000878 33 1 -0.000000183 0.000000278 -0.000000348 34 1 -0.000000607 -0.000000790 0.000000430 35 1 -0.000002070 -0.000001426 0.000000330 36 1 -0.000000465 0.000000087 -0.000000287 37 1 0.000001649 0.000000251 0.000000559 38 1 0.000001978 0.000000404 0.000000557 39 1 0.000002315 0.000000534 0.000000613 40 1 0.000000760 0.000000355 0.000000043 41 1 0.000000422 0.000000230 -0.000000012 42 1 -0.000000811 0.000000460 -0.000000805 43 1 -0.000000162 0.000000627 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000814 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 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 33 DE= -2.86D-11 DEPred=-7.32D-12 R= 3.91D+00 Trust test= 3.91D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00099 0.00268 0.00378 0.00492 0.00682 Eigenvalues --- 0.01194 0.01515 0.01559 0.01709 0.01797 Eigenvalues --- 0.01825 0.01880 0.01887 0.02038 0.02073 Eigenvalues --- 0.02075 0.02104 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02190 0.02210 0.02216 0.02236 Eigenvalues --- 0.02319 0.02421 0.02455 0.02499 0.02529 Eigenvalues --- 0.02589 0.04191 0.04559 0.04769 0.05411 Eigenvalues --- 0.05532 0.06352 0.06549 0.07197 0.07417 Eigenvalues --- 0.07607 0.08422 0.09405 0.11847 0.12650 Eigenvalues --- 0.15108 0.15741 0.15830 0.15919 0.15957 Eigenvalues --- 0.15998 0.16004 0.16006 0.16048 0.16108 Eigenvalues --- 0.16232 0.16524 0.18889 0.21228 0.22030 Eigenvalues --- 0.22621 0.22986 0.23128 0.23650 0.23706 Eigenvalues --- 0.23931 0.24197 0.24611 0.24795 0.24983 Eigenvalues --- 0.25062 0.25183 0.25416 0.25857 0.26434 Eigenvalues --- 0.27529 0.28574 0.32162 0.33378 0.34347 Eigenvalues --- 0.34392 0.34825 0.34969 0.35213 0.35323 Eigenvalues --- 0.35364 0.35386 0.35447 0.35546 0.35796 Eigenvalues --- 0.35839 0.35967 0.36458 0.36958 0.40142 Eigenvalues --- 0.40367 0.40847 0.41263 0.41863 0.42485 Eigenvalues --- 0.43170 0.44287 0.44905 0.45587 0.46051 Eigenvalues --- 0.46447 0.46609 0.46772 0.47281 0.48710 Eigenvalues --- 0.49271 0.50621 0.51680 0.52399 0.52467 Eigenvalues --- 0.53823 0.54495 0.55280 0.56486 0.57524 Eigenvalues --- 0.60157 0.66011 1.27026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.50279107D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.91430319D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001429 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 -0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 -0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 -0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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0.09542 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95771 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 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0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.169395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198795 5.352529 7.722980 2 9 0 -0.353030 7.413146 1.487270 3 9 0 2.966461 10.152437 4.811429 4 8 0 2.742707 5.923939 5.048037 5 1 0 1.796881 5.734399 4.989641 6 7 0 5.148899 6.094989 1.614899 7 7 0 4.904312 8.154316 2.517139 8 7 0 4.749822 7.200366 3.460380 9 7 0 1.889752 7.722704 8.747284 10 7 0 -0.115172 9.158098 15.936214 11 6 0 5.141981 7.441118 1.432334 12 6 0 4.893856 5.982667 2.904669 13 6 0 4.426366 7.547110 4.820144 14 6 0 2.929933 7.315455 5.138504 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198406 7.391220 3.246314 17 6 0 0.432547 8.101822 2.334565 18 6 0 0.407850 9.498254 2.323078 19 6 0 1.253122 10.183137 3.174632 20 6 0 2.054950 9.486343 4.035992 21 6 0 2.579157 7.838788 6.473704 22 6 0 2.214459 7.117884 7.595911 23 6 0 1.759251 5.500522 9.343260 24 6 0 1.640893 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061458 6.428830 12.130120 27 6 0 0.705927 6.897849 13.384415 28 6 0 0.550895 8.274390 13.592687 29 6 0 0.755680 9.173224 12.537147 30 6 0 1.110457 8.693791 11.287475 31 6 0 0.183569 8.762088 14.885452 32 1 0 5.323318 7.910859 0.474996 33 1 0 4.805664 5.068016 3.472747 34 1 0 1.178596 6.308524 3.205833 35 1 0 -0.319277 9.997020 1.682668 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599222 4.618042 9.947931 38 1 0 1.181487 5.359938 11.990839 39 1 0 0.549063 6.204888 14.203618 40 1 0 0.635310 10.238401 12.701909 41 1 0 1.270401 9.380674 10.464061 42 1 0 4.681294 8.595166 4.962320 43 1 0 5.015481 6.929221 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823710 5.659068 5.607469 4.195885 4.770212 7 N 6.501585 5.408291 3.607149 4.006565 4.650311 8 N 5.300189 5.475175 3.704110 2.859796 3.634220 9 N 2.600468 7.604847 4.749090 4.200895 4.252278 10 N 9.343126 14.555872 11.586458 11.712372 11.627774 11 C 7.252364 5.495357 4.847929 4.596918 5.172718 12 C 5.556667 5.620062 4.973687 3.037255 3.741657 13 C 4.266698 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701980 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800295 2.875089 2.392890 2.691255 22 C 1.769991 6.632848 4.186569 2.862903 2.980109 23 C 1.685351 8.356820 6.605692 4.426671 4.360060 24 C 2.559463 8.495989 6.070923 4.893696 4.867576 25 C 3.989952 9.716611 7.075312 6.352774 6.303236 26 C 4.677054 10.781461 8.429563 7.296398 7.211763 27 C 6.055453 11.955291 9.444493 8.636676 8.544942 28 C 6.760643 12.169632 9.299060 9.129058 9.056293 29 C 6.313200 11.243971 8.095254 8.401958 8.359095 30 C 5.005410 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476604 10.543411 10.553626 10.473622 32 H 8.297046 5.787344 5.420710 5.614278 6.128194 33 H 4.994116 6.004488 5.570105 2.733118 3.434793 34 H 4.728568 2.553337 4.533217 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811816 8.814653 7.138488 7.038161 39 H 6.741424 12.805435 10.470920 9.418900 9.309983 40 H 7.148843 11.607196 8.228082 9.035345 9.006351 41 H 4.959978 9.332174 5.951848 6.591663 6.598620 42 H 4.929375 6.230374 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934592 6.033588 0.000000 10 N 15.562555 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796214 14.317642 13 C 3.592256 2.429190 1.440074 4.678426 12.115604 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304211 2.948239 4.633136 12.044125 16 C 4.466332 3.853278 3.562977 5.554143 12.879475 17 C 5.175835 4.475798 4.551807 6.587120 13.653592 18 C 5.878883 4.697021 5.042466 6.827813 13.627425 19 C 5.858566 4.228429 4.604942 6.124825 12.875593 20 C 5.189941 3.492861 3.580413 5.033287 12.100928 21 C 5.766489 4.600034 3.768221 2.378638 9.926685 22 C 6.740159 5.839813 4.851544 1.340486 8.896646 23 C 8.459945 7.970569 6.814783 2.304412 7.769064 24 C 8.869264 8.021127 7.003905 1.338563 6.855551 25 C 10.291822 9.329589 8.367549 2.436251 5.384959 26 C 11.286651 10.495439 9.453237 3.715342 4.829049 27 C 12.605795 11.717629 10.720591 4.856420 3.506366 28 C 13.013793 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585640 14.010046 34 H 4.282519 4.214523 3.689692 5.763101 13.109405 35 H 6.717989 5.601587 6.056178 7.743457 14.279671 36 H 6.272140 4.752645 4.177035 2.555344 9.723834 37 H 9.177200 8.868231 7.660483 3.341391 7.707840 38 H 11.132869 10.555518 9.428092 4.074917 5.627906 39 H 13.403223 12.623084 11.578191 5.820034 3.487771 40 H 12.667364 11.238208 10.562420 4.851949 3.491562 41 H 10.205201 8.823992 8.118600 2.465721 5.649231 42 H 4.204136 2.494593 2.050850 4.783289 11.989551 43 H 3.978243 3.228778 2.077004 4.574829 11.838747 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176847 3.770044 2.560717 1.564291 0.000000 16 C 4.341060 3.969521 3.594575 2.565990 1.398191 17 C 4.840384 4.971832 4.736708 3.836324 2.398409 18 C 5.238056 5.729036 5.117692 4.364875 2.800600 19 C 5.067297 5.565229 4.441377 3.859027 2.422322 20 C 4.526780 4.649196 3.162141 2.587253 1.395483 21 C 5.669358 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520474 3.575143 2.567058 3.605099 23 C 8.819951 7.177302 5.635655 4.726993 5.827991 24 C 9.022448 7.606586 5.685380 4.788728 5.745944 25 C 10.386096 9.031826 7.004759 6.157928 7.020539 26 C 11.494260 9.999764 8.124587 7.291091 8.226953 27 C 12.760327 11.322605 9.360018 8.550769 9.422805 28 C 13.024845 11.762101 9.617989 8.834738 9.577030 29 C 12.064688 10.958503 8.698869 7.932125 8.569136 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398514 13.170085 10.990356 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275519 4.929598 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487369 3.741662 3.832506 2.795766 2.180895 35 H 6.034951 6.692164 6.194105 5.448940 3.885063 36 H 5.947647 5.248843 2.897709 2.194042 2.665967 37 H 9.645532 7.894577 6.547242 5.672514 6.789784 38 H 11.467294 9.835037 8.168955 7.337275 8.364278 39 H 13.628237 12.107553 10.241319 9.438125 10.353612 40 H 12.455448 11.499234 9.150812 8.426980 8.943109 41 H 10.016142 9.045456 6.721300 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641375 6.060756 5.465130 4.278792 23 C 6.407967 7.592675 8.190916 7.761123 6.643892 24 C 6.518113 7.594715 7.960618 7.363560 6.287374 25 C 7.821819 8.807570 9.052835 8.396675 7.400249 26 C 8.936831 9.957276 10.296924 9.712483 8.709209 27 C 10.162039 11.118610 11.366799 10.739283 9.793527 28 C 10.404167 11.260067 11.336771 10.614721 9.749945 29 C 9.470539 10.263771 10.225156 9.429955 8.605567 30 C 8.146453 8.998033 9.027803 8.249650 7.355556 31 C 11.763448 12.570709 12.585924 11.845110 11.033467 32 H 4.996512 5.235848 5.486078 5.386815 5.083805 33 H 4.296610 5.442756 6.347402 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263803 8.453473 9.130948 8.773121 7.671966 38 H 8.977366 10.065906 10.544656 10.049571 9.003873 39 H 11.040450 12.020248 12.329372 11.745667 10.789636 40 H 9.890995 10.587157 10.407674 9.547447 8.813573 41 H 7.487254 8.272011 8.187394 7.333486 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596978 7.810329 9.856897 10.014253 11.358260 33 H 4.651908 5.283633 6.628018 7.230458 8.675850 34 H 3.870692 4.582669 6.217559 6.558842 7.926751 35 H 6.001076 7.048098 9.122688 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108011 5.916501 7.110857 43 H 2.776043 3.502013 5.234158 5.407118 6.721370 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498071 13.747712 13.963595 12.959644 11.630602 33 H 9.530005 10.881052 11.436655 10.743298 9.373941 34 H 8.925867 10.206579 10.589871 9.770301 8.426570 35 H 11.125990 12.148530 12.065372 10.938642 9.797697 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317066 9.466579 9.573209 8.551176 7.264172 43 H 7.733779 8.983283 9.337811 8.524617 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855340 4.163681 0.000000 34 H 11.975958 5.215713 3.842619 0.000000 35 H 13.269944 6.135911 7.332426 4.262470 0.000000 36 H 8.629826 6.780742 5.429463 4.509844 5.818837 37 H 6.599721 10.698039 7.239596 6.963515 10.046323 38 H 4.577035 12.501064 9.261628 8.836071 11.402333 39 H 2.671658 14.634853 11.600117 11.016275 13.111387 40 H 2.674216 13.300085 11.371110 10.291479 11.063144 41 H 4.594840 10.879702 8.942906 7.882157 8.945380 42 H 10.896144 4.584381 3.830807 4.536834 6.142232 43 H 10.712069 5.131587 2.761811 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543066 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492080 10.401459 8.886588 43 H 3.318041 6.064248 7.698180 9.807380 9.053699 41 42 43 41 H 0.000000 42 H 6.520765 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662602953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1919 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2443 2009. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000855 0.000000158 0.000000305 2 9 -0.000001381 -0.000001470 0.000000662 3 9 -0.000001334 -0.000000098 -0.000000623 4 8 0.000000079 -0.000000066 0.000000043 5 1 -0.000000040 -0.000000362 0.000000351 6 7 -0.000000885 0.000000144 -0.000000596 7 7 -0.000001345 0.000000191 -0.000000808 8 7 -0.000000709 0.000000229 -0.000000650 9 7 0.000000452 0.000000148 0.000000046 10 7 0.000001936 0.000000569 0.000000360 11 6 -0.000001424 0.000000116 -0.000000762 12 6 -0.000000691 0.000000263 -0.000000455 13 6 -0.000000568 0.000000362 -0.000000540 14 6 -0.000000415 -0.000000005 -0.000000177 15 6 -0.000000806 -0.000000491 0.000000053 16 6 -0.000000931 -0.000000775 0.000000254 17 6 -0.000001344 -0.000001069 0.000000413 18 6 -0.000001724 -0.000001202 0.000000175 19 6 -0.000001774 -0.000000746 -0.000000137 20 6 -0.000001242 -0.000000359 -0.000000144 21 6 -0.000000193 0.000000049 -0.000000172 22 6 0.000000324 0.000000120 0.000000065 23 6 0.000001242 0.000000212 0.000000379 24 6 0.000000915 0.000000247 0.000000298 25 6 0.000001191 0.000000327 0.000000246 26 6 0.000001710 0.000000424 0.000000428 27 6 0.000001913 0.000000507 0.000000464 28 6 0.000001576 0.000000432 0.000000288 29 6 0.000001007 0.000000339 0.000000184 30 6 0.000000840 0.000000244 0.000000103 31 6 0.000001727 0.000000548 0.000000426 32 1 -0.000001776 0.000000027 -0.000000892 33 1 -0.000000183 0.000000283 -0.000000352 34 1 -0.000000617 -0.000000808 0.000000422 35 1 -0.000002087 -0.000001418 0.000000328 36 1 -0.000000467 0.000000080 -0.000000283 37 1 0.000001655 0.000000247 0.000000568 38 1 0.000001990 0.000000393 0.000000548 39 1 0.000002318 0.000000527 0.000000629 40 1 0.000000754 0.000000357 0.000000045 41 1 0.000000415 0.000000235 -0.000000021 42 1 -0.000000796 0.000000473 -0.000000812 43 1 -0.000000165 0.000000619 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 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 34 DE= 7.28D-12 DEPred=-1.17D-12 R=-6.22D+00 Trust test=-6.22D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00091 0.00266 0.00380 0.00491 0.00698 Eigenvalues --- 0.01197 0.01516 0.01555 0.01709 0.01795 Eigenvalues --- 0.01822 0.01862 0.01927 0.02039 0.02072 Eigenvalues --- 0.02075 0.02092 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02187 0.02210 0.02216 0.02233 Eigenvalues --- 0.02315 0.02423 0.02452 0.02500 0.02528 Eigenvalues --- 0.02598 0.04204 0.04587 0.04771 0.05412 Eigenvalues --- 0.05537 0.06377 0.06557 0.07151 0.07436 Eigenvalues --- 0.07587 0.08420 0.09406 0.11827 0.12645 Eigenvalues --- 0.15060 0.15740 0.15824 0.15919 0.15963 Eigenvalues --- 0.15998 0.16004 0.16006 0.16047 0.16113 Eigenvalues --- 0.16229 0.16526 0.18886 0.21229 0.22029 Eigenvalues --- 0.22624 0.22974 0.23107 0.23677 0.23732 Eigenvalues --- 0.23925 0.24215 0.24618 0.24798 0.24997 Eigenvalues --- 0.25058 0.25184 0.25444 0.25858 0.26455 Eigenvalues --- 0.27540 0.28584 0.32113 0.33372 0.34315 Eigenvalues --- 0.34386 0.34830 0.34969 0.35217 0.35324 Eigenvalues --- 0.35364 0.35386 0.35447 0.35547 0.35798 Eigenvalues --- 0.35845 0.35965 0.36507 0.36986 0.40153 Eigenvalues --- 0.40403 0.40960 0.41285 0.41868 0.42487 Eigenvalues --- 0.43163 0.44316 0.44937 0.45588 0.46128 Eigenvalues --- 0.46442 0.46621 0.46780 0.47313 0.48706 Eigenvalues --- 0.49336 0.50550 0.51690 0.52414 0.52536 Eigenvalues --- 0.53775 0.54488 0.55317 0.56569 0.57469 Eigenvalues --- 0.60132 0.65937 1.27042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.20216144D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.12191787D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002513 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 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1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08791 0.00000 0.00000 0.00004 0.00004 -3.08788 D80 0.05415 0.00000 0.00000 0.00003 0.00003 0.05419 D81 0.06446 0.00000 0.00000 0.00004 0.00004 0.06449 D82 -3.07666 0.00000 0.00000 0.00004 0.00004 -3.07663 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.006759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198781 5.352531 7.722977 2 9 0 -0.353017 7.413165 1.487249 3 9 0 2.966463 10.152439 4.811432 4 8 0 2.742690 5.923942 5.048033 5 1 0 1.796864 5.734407 4.989636 6 7 0 5.148901 6.094974 1.614911 7 7 0 4.904317 8.154303 2.517145 8 7 0 4.749820 7.200357 3.460387 9 7 0 1.889745 7.722706 8.747283 10 7 0 -0.115158 9.158091 15.936221 11 6 0 5.141988 7.441102 1.432342 12 6 0 4.893851 5.982655 2.904680 13 6 0 4.426359 7.547104 4.820149 14 6 0 2.929923 7.315457 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391231 3.246303 17 6 0 0.432557 8.101837 2.334550 18 6 0 0.407864 9.498269 2.323066 19 6 0 1.253132 10.183148 3.174627 20 6 0 2.054954 9.486349 4.035990 21 6 0 2.579146 7.838790 6.473703 22 6 0 2.214448 7.117886 7.595909 23 6 0 1.759241 5.500523 9.343258 24 6 0 1.640888 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061501 6.428831 12.130131 27 6 0 0.705974 6.897849 13.384427 28 6 0 0.550902 8.274386 13.592691 29 6 0 0.755643 9.173219 12.537141 30 6 0 1.110417 8.693788 11.287468 31 6 0 0.183580 8.762083 14.885458 32 1 0 5.323331 7.910841 0.475003 33 1 0 4.805654 5.068006 3.472759 34 1 0 1.178596 6.308535 3.205819 35 1 0 -0.319257 9.997038 1.682653 36 1 0 2.596128 8.916411 6.601153 37 1 0 1.599210 4.618043 9.947928 38 1 0 1.181565 5.359943 11.990856 39 1 0 0.549145 6.204889 14.203638 40 1 0 0.635243 10.238393 12.701897 41 1 0 1.270328 9.380669 10.464047 42 1 0 4.681291 8.595160 4.962324 43 1 0 5.015468 6.929214 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045721 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823702 5.659067 5.607478 4.195883 4.770213 7 N 6.501580 5.408284 3.607157 4.006562 4.650309 8 N 5.300182 5.475172 3.704116 2.859795 3.634221 9 N 2.600468 7.604860 4.749089 4.200895 4.252279 10 N 9.343125 14.555897 11.586460 11.712372 11.627776 11 C 7.252357 5.495351 4.847939 4.596915 5.172717 12 C 5.556658 5.620062 4.973694 3.037253 3.741658 13 C 4.266693 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464192 2.521484 16 C 5.019726 2.345564 3.633169 2.789978 2.478392 17 C 6.301855 1.345108 4.093970 4.176474 3.809927 18 C 7.039429 2.371748 3.628544 5.064847 4.817320 19 C 6.701985 3.619359 2.369721 4.885619 4.835411 20 C 5.541030 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632857 4.186568 2.862903 2.980109 23 C 1.685351 8.356836 6.605691 4.426671 4.360063 24 C 2.559463 8.496005 6.070922 4.893696 4.867579 25 C 3.989952 9.716631 7.075312 6.352773 6.303238 26 C 4.677054 10.781498 8.429560 7.296397 7.211772 27 C 6.055452 11.955328 9.444491 8.636676 8.544950 28 C 6.760643 12.169655 9.299060 9.129058 9.056295 29 C 6.313199 11.243978 8.095256 8.401958 8.359092 30 C 5.005410 9.991292 6.892866 7.019039 6.992270 31 C 8.184572 13.476629 10.543412 10.553626 10.473625 32 H 8.297041 5.787336 5.420720 5.614275 6.128192 33 H 4.994106 6.004491 5.570110 2.733118 3.434796 34 H 4.728577 2.553337 4.533217 2.447051 1.973292 35 H 8.024804 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091734 2.206358 3.374690 3.655265 37 H 2.418546 9.121786 7.673494 5.198258 5.086256 38 H 4.387433 10.811865 8.814647 7.138486 7.038174 39 H 6.741423 12.805482 10.470917 9.418900 9.309994 40 H 7.148842 11.607192 8.228087 9.035345 9.006344 41 H 4.959978 9.332160 5.951853 6.591663 6.598609 42 H 4.929371 6.230370 2.321320 3.301655 4.062582 43 H 3.917981 6.721336 3.881373 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317634 13 C 3.592255 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387242 2.478173 3.777714 11.369193 15 C 4.484238 3.304210 2.948240 4.633141 12.044134 16 C 4.466332 3.853273 3.562975 5.554152 12.879491 17 C 5.175837 4.475794 4.551806 6.587130 13.653612 18 C 5.878889 4.697020 5.042468 6.827823 13.627445 19 C 5.858574 4.228432 4.604946 6.124831 12.875607 20 C 5.189948 3.492865 3.580417 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459936 7.970563 6.814776 2.304412 7.769063 24 C 8.869258 8.021124 7.003899 1.338563 6.855551 25 C 10.291815 9.329586 8.367543 2.436251 5.384959 26 C 11.286636 10.495427 9.453222 3.715341 4.829049 27 C 12.605782 11.717619 10.720577 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168460 10.892659 10.111038 4.213454 3.508884 30 C 10.799146 9.570961 8.760067 2.828938 4.829960 31 C 14.417882 13.252545 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010034 34 H 4.282514 4.214514 3.689687 5.763110 13.109421 35 H 6.717995 5.601587 6.056180 7.743468 14.279696 36 H 6.272142 4.752649 4.177037 2.555344 9.723835 37 H 9.177190 8.868225 7.660475 3.341391 7.707837 38 H 11.132846 10.555498 9.428068 4.074915 5.627907 39 H 13.403204 12.623069 11.578172 5.820033 3.487771 40 H 12.667371 11.238221 10.562429 4.851951 3.491562 41 H 10.205211 8.824007 8.118613 2.465724 5.649231 42 H 4.204136 2.494594 2.050850 4.783286 11.989547 43 H 3.978242 3.228778 2.077004 4.574820 11.838735 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770046 2.560717 1.564291 0.000000 16 C 4.341056 3.969521 3.594573 2.565990 1.398191 17 C 4.840381 4.971834 4.736707 3.836324 2.398410 18 C 5.238058 5.729040 5.117692 4.364875 2.800600 19 C 5.067304 5.565235 4.441378 3.859026 2.422322 20 C 4.526787 4.649202 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819944 7.177293 5.635648 4.726992 5.827997 24 C 9.022444 7.606578 5.685374 4.788728 5.745950 25 C 10.386092 9.031818 7.004752 6.157928 7.020545 26 C 11.494248 9.999747 8.124570 7.291089 8.226964 27 C 12.760317 11.322588 9.360003 8.550768 9.422817 28 C 13.024842 11.762093 9.617983 8.834738 9.577037 29 C 12.064693 10.958503 8.698872 7.932127 8.569139 30 C 10.721301 9.588314 7.357756 6.558977 7.239128 31 C 14.398512 13.170077 10.990350 10.229286 10.930837 32 H 1.081683 3.131402 4.451646 5.275519 4.929599 33 H 3.147699 1.080313 2.846972 3.368100 4.164567 34 H 4.487361 3.741658 3.832503 2.795765 2.180895 35 H 6.034954 6.692169 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897710 2.194042 2.665968 37 H 9.645525 7.894567 6.547236 5.672514 6.789789 38 H 11.467275 9.835011 8.168929 7.337271 8.364292 39 H 13.628222 12.107532 10.241299 9.438122 10.353626 40 H 12.455459 11.499240 9.150823 8.426984 8.943110 41 H 10.016155 9.045466 6.721315 5.948175 6.505889 42 H 3.742307 3.332305 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670077 4.969519 4.258900 2.988590 22 C 4.475056 5.641382 6.060762 5.465134 4.278794 23 C 6.407977 7.592688 8.190927 7.761130 6.643896 24 C 6.518124 7.594728 7.960630 7.363567 6.287379 25 C 7.821831 8.807586 9.052850 8.396685 7.400254 26 C 8.936854 9.957305 10.296951 9.712501 8.709218 27 C 10.162061 11.118639 11.366827 10.739302 9.793537 28 C 10.404181 11.260085 11.336790 10.614733 9.749952 29 C 9.470544 10.263777 10.225162 9.429959 8.605570 30 C 8.146455 8.998035 9.027805 8.249652 7.355558 31 C 11.763462 12.570728 12.585943 11.845123 11.033475 32 H 4.996507 5.235844 5.486081 5.386823 5.083812 33 H 4.296613 5.442759 6.347407 6.234899 5.235011 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840360 3.892216 2.682865 37 H 7.263814 8.453486 9.130960 8.773128 7.671970 38 H 8.977395 10.065945 10.544691 10.049593 9.003884 39 H 11.040477 12.020285 12.329408 11.745690 10.789648 40 H 9.890993 10.587154 10.407671 9.547446 8.813574 41 H 7.487247 8.272000 8.187383 7.333479 6.476629 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675839 34 H 3.870695 4.582677 6.217571 6.558854 7.926764 35 H 6.001078 7.048105 9.122702 8.859002 9.887615 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110852 43 H 2.776041 3.502006 5.234146 5.407106 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747704 13.963595 12.959651 11.630608 33 H 9.529985 10.881032 11.436643 10.743295 9.373939 34 H 8.925890 10.206602 10.589886 9.770306 8.426573 35 H 11.126023 12.148564 12.065394 10.938648 9.797699 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317050 9.466564 9.573205 8.551183 7.264180 43 H 7.733752 8.983258 9.337799 8.524618 7.199308 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855328 4.163681 0.000000 34 H 11.975973 5.215704 3.842619 0.000000 35 H 13.269968 6.135914 7.332432 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509845 5.818838 37 H 6.599718 10.698033 7.239583 6.963528 10.046337 38 H 4.577036 12.501046 9.261599 8.836102 11.402376 39 H 2.671658 14.634840 11.600092 11.016305 13.111430 40 H 2.674216 13.300098 11.371113 10.291478 11.063140 41 H 4.594840 10.879716 8.942913 7.882150 8.945366 42 H 10.896140 4.584381 3.830806 4.536831 6.142230 43 H 10.712056 5.131587 2.761810 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110380 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492053 10.401438 8.886603 43 H 3.318041 6.064236 7.698140 9.807347 9.053710 41 42 43 41 H 0.000000 42 H 6.520786 0.000000 43 H 6.682331 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660284075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2028 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000849 0.000000090 0.000000292 2 9 -0.000001370 -0.000001465 0.000000696 3 9 -0.000001269 -0.000000036 -0.000000529 4 8 -0.000000060 -0.000000115 0.000000073 5 1 0.000000056 -0.000000378 0.000000362 6 7 -0.000001048 0.000000145 -0.000000613 7 7 -0.000001254 0.000000191 -0.000000775 8 7 -0.000000909 0.000000290 -0.000000633 9 7 0.000000442 0.000000190 0.000000036 10 7 0.000001914 0.000000580 0.000000392 11 6 -0.000001374 0.000000088 -0.000000760 12 6 -0.000000473 0.000000239 -0.000000502 13 6 -0.000000547 0.000000351 -0.000000589 14 6 -0.000000329 0.000000001 -0.000000193 15 6 -0.000000898 -0.000000427 -0.000000023 16 6 -0.000000898 -0.000000776 0.000000279 17 6 -0.000001341 -0.000001160 0.000000375 18 6 -0.000001763 -0.000001087 0.000000235 19 6 -0.000001711 -0.000000775 -0.000000111 20 6 -0.000001339 -0.000000446 -0.000000311 21 6 -0.000000194 0.000000090 -0.000000152 22 6 0.000000300 0.000000098 0.000000097 23 6 0.000001266 0.000000215 0.000000373 24 6 0.000000983 0.000000221 0.000000233 25 6 0.000001151 0.000000314 0.000000275 26 6 0.000001706 0.000000377 0.000000467 27 6 0.000001887 0.000000431 0.000000482 28 6 0.000001555 0.000000451 0.000000346 29 6 0.000001042 0.000000386 0.000000135 30 6 0.000000825 0.000000320 0.000000132 31 6 0.000001772 0.000000515 0.000000343 32 1 -0.000001793 0.000000028 -0.000000863 33 1 -0.000000178 0.000000294 -0.000000348 34 1 -0.000000600 -0.000000783 0.000000445 35 1 -0.000002060 -0.000001437 0.000000325 36 1 -0.000000464 0.000000088 -0.000000297 37 1 0.000001648 0.000000255 0.000000543 38 1 0.000001964 0.000000425 0.000000577 39 1 0.000002313 0.000000534 0.000000604 40 1 0.000000765 0.000000352 0.000000038 41 1 0.000000424 0.000000228 0.000000001 42 1 -0.000000813 0.000000454 -0.000000800 43 1 -0.000000175 0.000000644 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000016 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 35 DE= -1.14D-11 DEPred=-3.01D-12 R= 3.78D+00 Trust test= 3.78D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00104 0.00272 0.00384 0.00465 0.00679 Eigenvalues --- 0.01191 0.01514 0.01554 0.01708 0.01797 Eigenvalues --- 0.01826 0.01874 0.01892 0.02038 0.02073 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02189 0.02210 0.02216 0.02234 Eigenvalues --- 0.02321 0.02423 0.02452 0.02498 0.02528 Eigenvalues --- 0.02594 0.04211 0.04576 0.04772 0.05399 Eigenvalues --- 0.05538 0.06364 0.06557 0.07175 0.07433 Eigenvalues --- 0.07573 0.08421 0.09396 0.11844 0.12650 Eigenvalues --- 0.15085 0.15734 0.15831 0.15919 0.15961 Eigenvalues --- 0.15998 0.16005 0.16006 0.16042 0.16117 Eigenvalues --- 0.16225 0.16502 0.18883 0.21237 0.22031 Eigenvalues --- 0.22626 0.22984 0.23106 0.23649 0.23698 Eigenvalues --- 0.23924 0.24192 0.24626 0.24793 0.24976 Eigenvalues --- 0.25054 0.25186 0.25463 0.25859 0.26456 Eigenvalues --- 0.27537 0.28587 0.32097 0.33386 0.34346 Eigenvalues --- 0.34375 0.34822 0.34969 0.35218 0.35323 Eigenvalues --- 0.35364 0.35388 0.35446 0.35548 0.35799 Eigenvalues --- 0.35840 0.35969 0.36432 0.36965 0.40150 Eigenvalues --- 0.40395 0.40897 0.41299 0.41868 0.42489 Eigenvalues --- 0.43180 0.44324 0.44936 0.45585 0.45998 Eigenvalues --- 0.46443 0.46616 0.46765 0.47312 0.48664 Eigenvalues --- 0.49359 0.50510 0.51676 0.52400 0.52461 Eigenvalues --- 0.53768 0.54500 0.55244 0.56567 0.57501 Eigenvalues --- 0.60132 0.66000 1.27042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.96083085D-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= 1.03591102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002489 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00004 -0.00004 -3.08791 D80 0.05419 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06449 -0.00000 0.00000 -0.00004 -0.00004 0.06446 D82 -3.07663 -0.00000 0.00000 -0.00003 -0.00003 -3.07666 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.513188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198795 5.352529 7.722981 2 9 0 -0.353030 7.413146 1.487271 3 9 0 2.966461 10.152436 4.811429 4 8 0 2.742706 5.923938 5.048037 5 1 0 1.796881 5.734398 4.989641 6 7 0 5.148896 6.094991 1.614898 7 7 0 4.904315 8.154317 2.517140 8 7 0 4.749822 7.200366 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158098 15.936214 11 6 0 5.141982 7.441120 1.432334 12 6 0 4.893853 5.982667 2.904667 13 6 0 4.426366 7.547109 4.820144 14 6 0 2.929933 7.315455 5.138504 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198406 7.391220 3.246315 17 6 0 0.432548 8.101822 2.334565 18 6 0 0.407851 9.498254 2.323078 19 6 0 1.253123 10.183137 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579157 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759251 5.500522 9.343261 24 6 0 1.640893 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061459 6.428830 12.130121 27 6 0 0.705927 6.897850 13.384415 28 6 0 0.550895 8.274390 13.592687 29 6 0 0.755679 9.173225 12.537147 30 6 0 1.110456 8.693791 11.287475 31 6 0 0.183569 8.762089 14.885452 32 1 0 5.323320 7.910862 0.474996 33 1 0 4.805658 5.068016 3.472744 34 1 0 1.178596 6.308524 3.205834 35 1 0 -0.319275 9.997019 1.682667 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599222 4.618042 9.947931 38 1 0 1.181489 5.359939 11.990840 39 1 0 0.549064 6.204888 14.203619 40 1 0 0.635309 10.238401 12.701908 41 1 0 1.270400 9.380673 10.464061 42 1 0 4.681294 8.595165 4.962320 43 1 0 5.015481 6.929220 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045711 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823711 5.659065 5.607468 4.195885 4.770213 7 N 6.501586 5.408294 3.607148 4.006567 4.650313 8 N 5.300189 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604847 4.749090 4.200895 4.252278 10 N 9.343126 14.555871 11.586458 11.712372 11.627773 11 C 7.252365 5.495358 4.847928 4.596920 5.172720 12 C 5.556668 5.620059 4.973686 3.037254 3.741656 13 C 4.266698 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301847 1.345108 4.093970 4.176475 3.809926 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800295 2.875089 2.392890 2.691255 22 C 1.769991 6.632848 4.186569 2.862903 2.980108 23 C 1.685351 8.356820 6.605692 4.426671 4.360059 24 C 2.559463 8.495989 6.070923 4.893696 4.867576 25 C 3.989952 9.716611 7.075312 6.352774 6.303236 26 C 4.677055 10.781462 8.429563 7.296398 7.211763 27 C 6.055453 11.955291 9.444493 8.636676 8.544942 28 C 6.760643 12.169632 9.299060 9.129058 9.056293 29 C 6.313200 11.243971 8.095254 8.401958 8.359094 30 C 5.005411 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476604 10.543411 10.553626 10.473622 32 H 8.297048 5.787346 5.420709 5.614280 6.128196 33 H 4.994116 6.004482 5.570103 2.733116 3.434790 34 H 4.728568 2.553337 4.533218 2.447051 1.973288 35 H 8.024797 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811816 8.814653 7.138488 7.038161 39 H 6.741424 12.805435 10.470920 9.418900 9.309983 40 H 7.148843 11.607195 8.228082 9.035345 9.006350 41 H 4.959978 9.332173 5.951848 6.591663 6.598619 42 H 4.929375 6.230374 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934592 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304212 2.948238 4.633136 12.044125 16 C 4.466330 3.853281 3.562977 5.554143 12.879475 17 C 5.175832 4.475800 4.551806 6.587120 13.653592 18 C 5.878879 4.697021 5.042465 6.827813 13.627425 19 C 5.858562 4.228429 4.604940 6.124825 12.875594 20 C 5.189938 3.492861 3.580411 5.033288 12.100928 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459946 7.970569 6.814783 2.304412 7.769064 24 C 8.869265 8.021127 7.003906 1.338563 6.855551 25 C 10.291823 9.329589 8.367550 2.436251 5.384959 26 C 11.286652 10.495439 9.453237 3.715342 4.829049 27 C 12.605796 11.717629 10.720591 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760064 2.828936 4.829960 31 C 14.417888 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585640 14.010047 34 H 4.282517 4.214526 3.689692 5.763100 13.109405 35 H 6.717984 5.601588 6.056177 7.743457 14.279672 36 H 6.272139 4.752645 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132870 10.555518 9.428092 4.074917 5.627906 39 H 13.403224 12.623084 11.578191 5.820034 3.487771 40 H 12.667364 11.238208 10.562420 4.851949 3.491562 41 H 10.205201 8.823992 8.118600 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989551 43 H 3.978243 3.228777 2.077004 4.574829 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176847 3.770042 2.560717 1.564291 0.000000 16 C 4.341060 3.969517 3.594575 2.565990 1.398191 17 C 4.840384 4.971828 4.736708 3.836324 2.398409 18 C 5.238055 5.729032 5.117692 4.364875 2.800600 19 C 5.067295 5.565226 4.441377 3.859027 2.422322 20 C 4.526779 4.649193 3.162141 2.587253 1.395483 21 C 5.669358 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635655 4.726993 5.827991 24 C 9.022449 7.606587 5.685380 4.788728 5.745944 25 C 10.386096 9.031827 7.004759 6.157928 7.020539 26 C 11.494261 9.999765 8.124587 7.291091 8.226953 27 C 12.760328 11.322606 9.360019 8.550769 9.422806 28 C 13.024845 11.762102 9.617990 8.834738 9.577030 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357752 6.558975 7.239126 31 C 14.398514 13.170086 10.990356 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368098 4.164560 34 H 4.487371 3.741659 3.832506 2.795765 2.180895 35 H 6.034950 6.692160 6.194105 5.448940 3.885063 36 H 5.947647 5.248843 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547242 5.672514 6.789784 38 H 11.467295 9.835038 8.168955 7.337275 8.364279 39 H 13.628238 12.107554 10.241319 9.438125 10.353612 40 H 12.455448 11.499235 9.150813 8.426980 8.943109 41 H 10.016142 9.045457 6.721301 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641375 6.060756 5.465131 4.278792 23 C 6.407967 7.592676 8.190916 7.761123 6.643892 24 C 6.518113 7.594715 7.960618 7.363560 6.287375 25 C 7.821819 8.807570 9.052835 8.396676 7.400249 26 C 8.936831 9.957276 10.296924 9.712484 8.709209 27 C 10.162039 11.118610 11.366800 10.739284 9.793527 28 C 10.404167 11.260067 11.336772 10.614722 9.749945 29 C 9.470539 10.263771 10.225156 9.429955 8.605567 30 C 8.146452 8.998033 9.027803 8.249650 7.355556 31 C 11.763448 12.570709 12.585924 11.845110 11.033467 32 H 4.996514 5.235849 5.486078 5.386814 5.083804 33 H 4.296605 5.442750 6.347397 6.234889 5.235002 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263803 8.453473 9.130949 8.773121 7.671966 38 H 8.977366 10.065907 10.544657 10.049572 9.003874 39 H 11.040450 12.020248 12.329373 11.745668 10.789637 40 H 9.890994 10.587157 10.407674 9.547447 8.813573 41 H 7.487254 8.272011 8.187394 7.333486 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596978 7.810330 9.856898 10.014253 11.358260 33 H 4.651908 5.283633 6.628018 7.230459 8.675851 34 H 3.870692 4.582669 6.217559 6.558842 7.926750 35 H 6.001076 7.048098 9.122689 8.858989 9.887598 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899158 6.108011 5.916500 7.110857 43 H 2.776044 3.502014 5.234159 5.407118 6.721370 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498072 13.747713 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436656 10.743299 9.373942 34 H 8.925867 10.206579 10.589871 9.770300 8.426569 35 H 11.125991 12.148531 12.065373 10.938642 9.797697 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317066 9.466579 9.573209 8.551176 7.264172 43 H 7.733780 8.983284 9.337812 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975957 5.215716 3.842614 0.000000 35 H 13.269945 6.135911 7.332421 4.262471 0.000000 36 H 8.629826 6.780742 5.429462 4.509843 5.818837 37 H 6.599721 10.698040 7.239597 6.963515 10.046324 38 H 4.577035 12.501065 9.261629 8.836071 11.402335 39 H 2.671658 14.634853 11.600118 11.016275 13.111388 40 H 2.674216 13.300085 11.371111 10.291478 11.063144 41 H 4.594840 10.879702 8.942907 7.882157 8.945380 42 H 10.896144 4.584380 3.830807 4.536834 6.142231 43 H 10.712069 5.131587 2.761813 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543066 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083290 8.492080 10.401459 8.886588 43 H 3.318042 6.064248 7.698180 9.807381 9.053700 41 42 43 41 H 0.000000 42 H 6.520765 0.000000 43 H 6.682314 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662750580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2803 1241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3223 1011. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000856 0.000000170 0.000000320 2 9 -0.000001383 -0.000001474 0.000000652 3 9 -0.000001341 -0.000000111 -0.000000634 4 8 0.000000099 -0.000000056 0.000000042 5 1 -0.000000048 -0.000000356 0.000000346 6 7 -0.000000851 0.000000137 -0.000000585 7 7 -0.000001383 0.000000190 -0.000000827 8 7 -0.000000648 0.000000212 -0.000000659 9 7 0.000000458 0.000000148 0.000000044 10 7 0.000001941 0.000000567 0.000000354 11 6 -0.000001431 0.000000133 -0.000000756 12 6 -0.000000741 0.000000268 -0.000000446 13 6 -0.000000575 0.000000367 -0.000000532 14 6 -0.000000447 0.000000002 -0.000000184 15 6 -0.000000795 -0.000000516 0.000000059 16 6 -0.000000931 -0.000000761 0.000000253 17 6 -0.000001340 -0.000001047 0.000000424 18 6 -0.000001721 -0.000001222 0.000000160 19 6 -0.000001787 -0.000000751 -0.000000138 20 6 -0.000001224 -0.000000341 -0.000000114 21 6 -0.000000189 0.000000038 -0.000000180 22 6 0.000000326 0.000000120 0.000000060 23 6 0.000001234 0.000000214 0.000000373 24 6 0.000000895 0.000000245 0.000000309 25 6 0.000001201 0.000000329 0.000000244 26 6 0.000001712 0.000000430 0.000000411 27 6 0.000001916 0.000000527 0.000000470 28 6 0.000001580 0.000000424 0.000000275 29 6 0.000000998 0.000000335 0.000000199 30 6 0.000000848 0.000000227 0.000000096 31 6 0.000001718 0.000000553 0.000000440 32 1 -0.000001771 0.000000028 -0.000000899 33 1 -0.000000183 0.000000280 -0.000000349 34 1 -0.000000621 -0.000000806 0.000000424 35 1 -0.000002092 -0.000001419 0.000000331 36 1 -0.000000467 0.000000082 -0.000000280 37 1 0.000001661 0.000000243 0.000000572 38 1 0.000001993 0.000000387 0.000000543 39 1 0.000002319 0.000000527 0.000000631 40 1 0.000000752 0.000000355 0.000000045 41 1 0.000000412 0.000000236 -0.000000025 42 1 -0.000000784 0.000000476 -0.000000810 43 1 -0.000000166 0.000000609 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000816 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 0.000000025 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= -6.82D-12 DEPred=-3.51D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00091 0.00267 0.00384 0.00476 0.00692 Eigenvalues --- 0.01192 0.01515 0.01550 0.01708 0.01794 Eigenvalues --- 0.01820 0.01854 0.01930 0.02040 0.02073 Eigenvalues --- 0.02075 0.02094 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02186 0.02210 0.02216 0.02231 Eigenvalues --- 0.02316 0.02424 0.02452 0.02500 0.02528 Eigenvalues --- 0.02600 0.04221 0.04614 0.04773 0.05410 Eigenvalues --- 0.05541 0.06381 0.06566 0.07131 0.07447 Eigenvalues --- 0.07557 0.08420 0.09399 0.11832 0.12647 Eigenvalues --- 0.15059 0.15734 0.15825 0.15921 0.15966 Eigenvalues --- 0.15997 0.16005 0.16006 0.16043 0.16123 Eigenvalues --- 0.16233 0.16515 0.18903 0.21201 0.22031 Eigenvalues --- 0.22628 0.22976 0.23094 0.23684 0.23740 Eigenvalues --- 0.23917 0.24225 0.24637 0.24798 0.24999 Eigenvalues --- 0.25052 0.25190 0.25491 0.25861 0.26473 Eigenvalues --- 0.27556 0.28604 0.32084 0.33385 0.34334 Eigenvalues --- 0.34376 0.34833 0.34969 0.35222 0.35324 Eigenvalues --- 0.35365 0.35387 0.35447 0.35549 0.35801 Eigenvalues --- 0.35847 0.35967 0.36504 0.37020 0.40162 Eigenvalues --- 0.40423 0.40998 0.41312 0.41881 0.42491 Eigenvalues --- 0.43189 0.44354 0.44958 0.45593 0.46103 Eigenvalues --- 0.46450 0.46629 0.46783 0.47342 0.48700 Eigenvalues --- 0.49399 0.50487 0.51684 0.52422 0.52566 Eigenvalues --- 0.53764 0.54488 0.55279 0.56629 0.57444 Eigenvalues --- 0.60134 0.65958 1.27059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.12716066D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.05178484D-04 Skip linear search -- no minimum in search direction. 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04646 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 -0.00001 -0.00001 -0.92194 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08791 0.00000 0.00000 0.00005 0.00005 -3.08787 D80 0.05415 0.00000 0.00000 0.00005 0.00005 0.05420 D81 0.06446 0.00000 0.00000 0.00005 0.00005 0.06451 D82 -3.07666 0.00000 0.00000 0.00005 0.00005 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.397806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198776 5.352532 7.722976 2 9 0 -0.353012 7.413171 1.487241 3 9 0 2.966463 10.152440 4.811433 4 8 0 2.742684 5.923942 5.048033 5 1 0 1.796858 5.734409 4.989634 6 7 0 5.148901 6.094970 1.614915 7 7 0 4.904320 8.154300 2.517147 8 7 0 4.749819 7.200354 3.460390 9 7 0 1.889742 7.722707 8.747283 10 7 0 -0.115152 9.158089 15.936224 11 6 0 5.141992 7.441098 1.432346 12 6 0 4.893848 5.982652 2.904683 13 6 0 4.426357 7.547102 4.820151 14 6 0 2.929919 7.315457 5.138502 15 6 0 2.021643 8.094503 4.130966 16 6 0 1.198409 7.391234 3.246299 17 6 0 0.432561 8.101842 2.334544 18 6 0 0.407870 9.498274 2.323061 19 6 0 1.253136 10.183151 3.174624 20 6 0 2.054955 9.486351 4.035989 21 6 0 2.579142 7.838791 6.473702 22 6 0 2.214444 7.117887 7.595908 23 6 0 1.759238 5.500524 9.343258 24 6 0 1.640886 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061516 6.428831 12.130135 27 6 0 0.705990 6.897849 13.384432 28 6 0 0.550905 8.274385 13.592693 29 6 0 0.755631 9.173217 12.537140 30 6 0 1.110404 8.693787 11.287466 31 6 0 0.183584 8.762081 14.885461 32 1 0 5.323338 7.910836 0.475007 33 1 0 4.805648 5.068003 3.472762 34 1 0 1.178596 6.308539 3.205814 35 1 0 -0.319249 9.997044 1.682645 36 1 0 2.596124 8.916411 6.601153 37 1 0 1.599206 4.618044 9.947928 38 1 0 1.181592 5.359944 11.990862 39 1 0 0.549173 6.204889 14.203645 40 1 0 0.635220 10.238390 12.701893 41 1 0 1.270303 9.380668 10.464042 42 1 0 4.681289 8.595157 4.962326 43 1 0 5.015463 6.929211 5.502413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045725 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823699 5.659064 5.607480 4.195883 4.770213 7 N 6.501579 5.408282 3.607160 4.006562 4.650310 8 N 5.300180 5.475171 3.704118 2.859794 3.634221 9 N 2.600468 7.604865 4.749089 4.200895 4.252280 10 N 9.343124 14.555907 11.586460 11.712372 11.627777 11 C 7.252356 5.495349 4.847941 4.596915 5.172718 12 C 5.556655 5.620060 4.973695 3.037252 3.741657 13 C 4.266691 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464192 2.521484 16 C 5.019729 2.345564 3.633169 2.789978 2.478392 17 C 6.301859 1.345108 4.093970 4.176474 3.809927 18 C 7.039433 2.371748 3.628544 5.064847 4.817321 19 C 6.701987 3.619359 2.369721 4.885619 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800299 2.875088 2.392890 2.691254 22 C 1.769991 6.632860 4.186567 2.862903 2.980110 23 C 1.685351 8.356843 6.605691 4.426670 4.360064 24 C 2.559463 8.496012 6.070921 4.893695 4.867579 25 C 3.989952 9.716639 7.075312 6.352773 6.303239 26 C 4.677053 10.781512 8.429559 7.296397 7.211775 27 C 6.055452 11.955341 9.444491 8.636676 8.544952 28 C 6.760642 12.169664 9.299061 9.129058 9.056296 29 C 6.313199 11.243981 8.095258 8.401958 8.359091 30 C 5.005410 9.991295 6.892867 7.019039 6.992269 31 C 8.184572 13.476638 10.543412 10.553626 10.473626 32 H 8.297039 5.787334 5.420723 5.614275 6.128193 33 H 4.994102 6.004488 5.570111 2.733116 3.434795 34 H 4.728580 2.553337 4.533217 2.447051 1.973293 35 H 8.024808 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091735 2.206358 3.374690 3.655264 37 H 2.418547 9.121793 7.673494 5.198258 5.086258 38 H 4.387433 10.811882 8.814646 7.138486 7.038179 39 H 6.741422 12.805499 10.470916 9.418899 9.309998 40 H 7.148842 11.607191 8.228089 9.035345 9.006342 41 H 4.959978 9.332157 5.951855 6.591662 6.598606 42 H 4.929370 6.230369 2.321320 3.301655 4.062582 43 H 3.917977 6.721336 3.881373 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934591 6.033584 0.000000 10 N 15.562547 14.362253 13.533186 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796207 14.317631 13 C 3.592255 2.429190 1.440074 4.678421 12.115596 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484238 3.304211 2.948240 4.633143 12.044137 16 C 4.466330 3.853272 3.562974 5.554156 12.879497 17 C 5.175835 4.475793 4.551805 6.587135 13.653620 18 C 5.878888 4.697020 5.042468 6.827827 13.627454 19 C 5.858575 4.228434 4.604946 6.124834 12.875613 20 C 5.189949 3.492867 3.580418 5.033293 12.100939 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851540 1.340486 8.896646 23 C 8.459934 7.970562 6.814773 2.304412 7.769062 24 C 8.869255 8.021122 7.003897 1.338563 6.855551 25 C 10.291813 9.329585 8.367541 2.436251 5.384959 26 C 11.286631 10.495423 9.453216 3.715340 4.829049 27 C 12.605777 11.717615 10.720572 4.856419 3.506366 28 C 13.013785 11.901023 11.020344 5.057156 2.591660 29 C 12.168461 10.892661 10.111039 4.213455 3.508884 30 C 10.799146 9.570963 8.760069 2.828938 4.829960 31 C 14.417880 13.252544 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585630 14.010031 34 H 4.282511 4.214513 3.689685 5.763114 13.109426 35 H 6.717994 5.601587 6.056179 7.743473 14.279707 36 H 6.272143 4.752650 4.177038 2.555344 9.723836 37 H 9.177187 8.868223 7.660472 3.341390 7.707835 38 H 11.132838 10.555491 9.428059 4.074914 5.627907 39 H 13.403198 12.623064 11.578165 5.820033 3.487771 40 H 12.667374 11.238225 10.562433 4.851951 3.491562 41 H 10.205214 8.824012 8.118617 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989545 43 H 3.978242 3.228778 2.077004 4.574817 11.838730 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176849 3.770046 2.560716 1.564291 0.000000 16 C 4.341055 3.969519 3.594573 2.565990 1.398191 17 C 4.840381 4.971832 4.736706 3.836324 2.398410 18 C 5.238059 5.729039 5.117692 4.364875 2.800600 19 C 5.067305 5.565235 4.441378 3.859026 2.422322 20 C 4.526789 4.649202 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421695 22 C 6.831142 5.520468 3.575138 2.567058 3.605104 23 C 8.819942 7.177289 5.635646 4.726992 5.827999 24 C 9.022443 7.606575 5.685371 4.788728 5.745952 25 C 10.386091 9.031815 7.004750 6.157928 7.020548 26 C 11.494244 9.999741 8.124564 7.291088 8.226968 27 C 12.760313 11.322583 9.359998 8.550767 9.422821 28 C 13.024841 11.762090 9.617981 8.834738 9.577041 29 C 12.064695 10.958503 8.698873 7.932128 8.569141 30 C 10.721303 9.588314 7.357757 6.558978 7.239129 31 C 14.398511 13.170074 10.990348 10.229286 10.930841 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368100 4.164566 34 H 4.487359 3.741655 3.832502 2.795765 2.180895 35 H 6.034953 6.692168 6.194105 5.448940 3.885063 36 H 5.947652 5.248845 2.897710 2.194042 2.665968 37 H 9.645523 7.894563 6.547233 5.672514 6.789791 38 H 11.467268 9.835002 8.168920 7.337269 8.364297 39 H 13.628217 12.107524 10.241291 9.438122 10.353631 40 H 12.455463 11.499242 9.150826 8.426985 8.943110 41 H 10.016159 9.045469 6.721320 5.948176 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831171 43 H 4.104082 2.767484 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969520 4.258901 2.988591 22 C 4.475059 5.641385 6.060765 5.465136 4.278795 23 C 6.407982 7.592694 8.190932 7.761133 6.643898 24 C 6.518128 7.594734 7.960635 7.363571 6.287381 25 C 7.821836 8.807592 9.052856 8.396690 7.400257 26 C 8.936862 9.957316 10.296962 9.712508 8.709222 27 C 10.162069 11.118650 11.366839 10.739309 9.793541 28 C 10.404186 11.260093 11.336797 10.614739 9.749955 29 C 9.470546 10.263780 10.225166 9.429962 8.605572 30 C 8.146457 8.998037 9.027808 8.249654 7.355560 31 C 11.763468 12.570736 12.585952 11.845129 11.033478 32 H 4.996507 5.235844 5.486081 5.386825 5.083814 33 H 4.296610 5.442757 6.347406 6.234898 5.235010 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840361 3.892217 2.682865 37 H 7.263819 8.453492 9.130965 8.773131 7.671972 38 H 8.977405 10.065959 10.544705 10.049602 9.003888 39 H 11.040488 12.020299 12.329422 11.745699 10.789653 40 H 9.890994 10.587154 10.407672 9.547447 8.813576 41 H 7.487245 8.271997 8.187380 7.333478 6.476628 42 H 4.065051 5.019989 5.103279 4.179693 2.924031 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162927 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856890 10.014249 11.358257 33 H 4.651906 5.283625 6.628001 7.230444 8.675836 34 H 3.870697 4.582679 6.217576 6.558858 7.926769 35 H 6.001080 7.048108 9.122708 8.859009 9.887623 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188908 5.915339 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108004 5.916494 7.110850 43 H 2.776040 3.502004 5.234142 5.407102 6.721353 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498058 13.747701 13.963594 12.959653 11.630610 33 H 9.529977 10.881025 11.436639 10.743294 9.373939 34 H 8.925899 10.206610 10.589891 9.770308 8.426574 35 H 11.126037 12.148578 12.065404 10.938652 9.797702 36 H 6.254016 7.325304 7.312780 6.220073 4.921225 37 H 2.886189 4.219586 5.268024 5.307094 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317044 9.466559 9.573203 8.551185 7.264183 43 H 7.733742 8.983249 9.337794 8.524618 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855324 4.163681 0.000000 34 H 11.975978 5.215702 3.842616 0.000000 35 H 13.269978 6.135914 7.332430 4.262471 0.000000 36 H 8.629828 6.780748 5.429463 4.509846 5.818839 37 H 6.599717 10.698031 7.239579 6.963532 10.046344 38 H 4.577036 12.501041 9.261589 8.836113 11.402393 39 H 2.671658 14.634835 11.600083 11.016315 13.111447 40 H 2.674216 13.300102 11.371114 10.291477 11.063141 41 H 4.594840 10.879720 8.942915 7.882148 8.945364 42 H 10.896138 4.584381 3.830807 4.536829 6.142229 43 H 10.712052 5.131587 2.761811 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213232 0.000000 39 H 8.327079 4.661735 2.451590 0.000000 40 H 6.543073 6.332605 4.960174 4.304857 0.000000 41 H 4.110383 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492044 10.401430 8.886608 43 H 3.318041 6.064232 7.698126 9.807335 9.053713 41 42 43 41 H 0.000000 42 H 6.520793 0.000000 43 H 6.682337 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659434397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2168 1837. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 0.000000842 0.000000087 0.000000297 2 9 -0.000001370 -0.000001466 0.000000696 3 9 -0.000001266 -0.000000037 -0.000000521 4 8 -0.000000074 -0.000000117 0.000000070 5 1 0.000000063 -0.000000382 0.000000365 6 7 -0.000001077 0.000000151 -0.000000649 7 7 -0.000001239 0.000000163 -0.000000772 8 7 -0.000000949 0.000000306 -0.000000617 9 7 0.000000442 0.000000197 0.000000023 10 7 0.000001912 0.000000582 0.000000395 11 6 -0.000001362 0.000000088 -0.000000770 12 6 -0.000000426 0.000000261 -0.000000487 13 6 -0.000000555 0.000000342 -0.000000593 14 6 -0.000000322 0.000000017 -0.000000193 15 6 -0.000000899 -0.000000438 -0.000000011 16 6 -0.000000893 -0.000000768 0.000000276 17 6 -0.000001339 -0.000001167 0.000000364 18 6 -0.000001763 -0.000001075 0.000000248 19 6 -0.000001704 -0.000000783 -0.000000104 20 6 -0.000001347 -0.000000442 -0.000000334 21 6 -0.000000191 0.000000094 -0.000000178 22 6 0.000000296 0.000000089 0.000000125 23 6 0.000001279 0.000000219 0.000000353 24 6 0.000000993 0.000000212 0.000000253 25 6 0.000001142 0.000000324 0.000000271 26 6 0.000001708 0.000000370 0.000000463 27 6 0.000001877 0.000000435 0.000000494 28 6 0.000001556 0.000000444 0.000000347 29 6 0.000001048 0.000000393 0.000000139 30 6 0.000000826 0.000000314 0.000000125 31 6 0.000001774 0.000000513 0.000000340 32 1 -0.000001796 0.000000025 -0.000000861 33 1 -0.000000179 0.000000292 -0.000000341 34 1 -0.000000603 -0.000000783 0.000000451 35 1 -0.000002062 -0.000001441 0.000000326 36 1 -0.000000466 0.000000094 -0.000000297 37 1 0.000001644 0.000000253 0.000000538 38 1 0.000001957 0.000000427 0.000000581 39 1 0.000002312 0.000000536 0.000000601 40 1 0.000000767 0.000000352 0.000000038 41 1 0.000000427 0.000000228 0.000000003 42 1 -0.000000807 0.000000451 -0.000000797 43 1 -0.000000176 0.000000642 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000022 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 37 DE= 5.00D-11 DEPred=-5.40D-12 R=-9.27D+00 Trust test=-9.27D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00107 0.00273 0.00389 0.00445 0.00671 Eigenvalues --- 0.01186 0.01513 0.01551 0.01708 0.01797 Eigenvalues --- 0.01827 0.01867 0.01890 0.02040 0.02073 Eigenvalues --- 0.02075 0.02104 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02191 0.02210 0.02216 0.02236 Eigenvalues --- 0.02326 0.02424 0.02452 0.02497 0.02527 Eigenvalues --- 0.02598 0.04230 0.04596 0.04771 0.05392 Eigenvalues --- 0.05541 0.06366 0.06564 0.07159 0.07436 Eigenvalues --- 0.07548 0.08422 0.09385 0.11863 0.12652 Eigenvalues --- 0.15080 0.15729 0.15827 0.15921 0.15962 Eigenvalues --- 0.15998 0.16005 0.16007 0.16038 0.16126 Eigenvalues --- 0.16221 0.16486 0.18866 0.21218 0.22032 Eigenvalues --- 0.22630 0.22990 0.23101 0.23635 0.23699 Eigenvalues --- 0.23914 0.24189 0.24642 0.24792 0.24968 Eigenvalues --- 0.25048 0.25194 0.25507 0.25861 0.26461 Eigenvalues --- 0.27546 0.28604 0.32069 0.33408 0.34355 Eigenvalues --- 0.34368 0.34825 0.34970 0.35221 0.35324 Eigenvalues --- 0.35365 0.35389 0.35446 0.35550 0.35801 Eigenvalues --- 0.35839 0.35973 0.36398 0.36976 0.40146 Eigenvalues --- 0.40403 0.40896 0.41322 0.41875 0.42492 Eigenvalues --- 0.43201 0.44339 0.44946 0.45584 0.45926 Eigenvalues --- 0.46456 0.46619 0.46762 0.47321 0.48651 Eigenvalues --- 0.49404 0.50457 0.51668 0.52395 0.52465 Eigenvalues --- 0.53761 0.54508 0.55198 0.56605 0.57480 Eigenvalues --- 0.60140 0.66026 1.27050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.03528680D-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= 1.06712320D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003554 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.283835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722982 2 9 0 -0.353031 7.413144 1.487273 3 9 0 2.966462 10.152436 4.811429 4 8 0 2.742708 5.923937 5.048038 5 1 0 1.796882 5.734397 4.989642 6 7 0 5.148894 6.094993 1.614896 7 7 0 4.904316 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115174 9.158099 15.936213 11 6 0 5.141982 7.441122 1.432334 12 6 0 4.893851 5.982669 2.904665 13 6 0 4.426367 7.547109 4.820144 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021646 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407851 9.498252 2.323079 19 6 0 1.253123 10.183135 3.174632 20 6 0 2.054951 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061456 6.428830 12.130120 27 6 0 0.705924 6.897850 13.384415 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755681 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323320 7.910866 0.474996 33 1 0 4.805656 5.068017 3.472741 34 1 0 1.178596 6.308523 3.205835 35 1 0 -0.319276 9.997018 1.682668 36 1 0 2.596139 8.916408 6.601154 37 1 0 1.599223 4.618041 9.947932 38 1 0 1.181484 5.359938 11.990839 39 1 0 0.549058 6.204889 14.203617 40 1 0 0.635313 10.238401 12.701909 41 1 0 1.270405 9.380674 10.464062 42 1 0 4.681294 8.595165 4.962320 43 1 0 5.015482 6.929220 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823712 5.659062 5.607466 4.195886 4.770213 7 N 6.501588 5.408296 3.607147 4.006568 4.650315 8 N 5.300190 5.475174 3.704108 2.859797 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555869 11.586458 11.712372 11.627773 11 C 7.252366 5.495358 4.847927 4.596921 5.172721 12 C 5.556669 5.620056 4.973684 3.037254 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800295 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075313 6.352774 6.303235 26 C 4.677055 10.781459 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760644 12.169630 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991288 6.892864 7.019039 6.992274 31 C 8.184573 13.476602 10.543411 10.553626 10.473622 32 H 8.297049 5.787348 5.420707 5.614281 6.128198 33 H 4.994117 6.004478 5.570102 2.733114 3.434788 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811813 8.814653 7.138488 7.038160 39 H 6.741424 12.805431 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951848 6.591663 6.598620 42 H 4.929375 6.230374 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562557 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484231 3.304213 2.948237 4.633136 12.044124 16 C 4.466328 3.853282 3.562976 5.554143 12.879474 17 C 5.175829 4.475802 4.551805 6.587119 13.653590 18 C 5.878876 4.697022 5.042464 6.827813 13.627424 19 C 5.858559 4.228428 4.604939 6.124825 12.875593 20 C 5.189936 3.492861 3.580410 5.033288 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839814 4.851545 1.340486 8.896646 23 C 8.459947 7.970570 6.814784 2.304412 7.769064 24 C 8.869266 8.021128 7.003906 1.338563 6.855551 25 C 10.291824 9.329590 8.367550 2.436251 5.384959 26 C 11.286654 10.495440 9.453239 3.715342 4.829049 27 C 12.605798 11.717630 10.720593 4.856420 3.506366 28 C 13.013795 11.901026 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760064 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585641 14.010049 34 H 4.282517 4.214528 3.689692 5.763100 13.109403 35 H 6.717981 5.601588 6.056175 7.743457 14.279671 36 H 6.272138 4.752645 4.177034 2.555344 9.723834 37 H 9.177203 8.868233 7.660484 3.341391 7.707840 38 H 11.132873 10.555520 9.428094 4.074917 5.627906 39 H 13.403227 12.623085 11.578193 5.820034 3.487771 40 H 12.667364 11.238207 10.562419 4.851949 3.491562 41 H 10.205201 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783288 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176847 3.770040 2.560717 1.564291 0.000000 16 C 4.341061 3.969515 3.594575 2.565990 1.398191 17 C 4.840384 4.971825 4.736707 3.836324 2.398409 18 C 5.238054 5.729029 5.117692 4.364875 2.800600 19 C 5.067294 5.565223 4.441377 3.859027 2.422322 20 C 4.526778 4.649191 3.162140 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520475 3.575144 2.567058 3.605099 23 C 8.819953 7.177305 5.635656 4.726993 5.827991 24 C 9.022450 7.606588 5.685381 4.788728 5.745944 25 C 10.386097 9.031828 7.004760 6.157928 7.020538 26 C 11.494262 9.999767 8.124588 7.291091 8.226952 27 C 12.760329 11.322608 9.360020 8.550769 9.422805 28 C 13.024846 11.762103 9.617990 8.834738 9.577029 29 C 12.064688 10.958504 8.698869 7.932125 8.569135 30 C 10.721296 9.588314 7.357752 6.558975 7.239126 31 C 14.398514 13.170087 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929599 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487373 3.741657 3.832506 2.795765 2.180895 35 H 6.034948 6.692157 6.194105 5.448941 3.885063 36 H 5.947646 5.248842 2.897709 2.194042 2.665967 37 H 9.645535 7.894580 6.547243 5.672514 6.789783 38 H 11.467297 9.835041 8.168957 7.337275 8.364278 39 H 13.628239 12.107557 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943108 41 H 10.016141 9.045456 6.721300 5.948171 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960618 7.363560 6.287375 25 C 7.821818 8.807569 9.052835 8.396675 7.400249 26 C 8.936830 9.957274 10.296923 9.712483 8.709209 27 C 10.162037 11.118608 11.366798 10.739283 9.793527 28 C 10.404165 11.260065 11.336771 10.614721 9.749945 29 C 9.470538 10.263770 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996515 5.235850 5.486077 5.386813 5.083803 33 H 4.296601 5.442746 6.347393 6.234885 5.234999 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065904 10.544655 10.049571 9.003873 39 H 11.040448 12.020246 12.329371 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547447 8.813573 41 H 7.487254 8.272012 8.187395 7.333487 6.476632 42 H 4.065054 5.019993 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856900 10.014254 11.358261 33 H 4.651907 5.283633 6.628020 7.230460 8.675853 34 H 3.870692 4.582669 6.217558 6.558841 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899158 6.108011 5.916501 7.110857 43 H 2.776044 3.502015 5.234160 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498073 13.747714 13.963596 12.959643 11.630601 33 H 9.530009 10.881055 11.436658 10.743299 9.373943 34 H 8.925865 10.206577 10.589870 9.770300 8.426569 35 H 11.125990 12.148529 12.065372 10.938642 9.797697 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317067 9.466580 9.573209 8.551175 7.264172 43 H 7.733783 8.983286 9.337814 8.524619 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855343 4.163681 0.000000 34 H 11.975956 5.215719 3.842610 0.000000 35 H 13.269943 6.135910 7.332416 4.262471 0.000000 36 H 8.629826 6.780741 5.429461 4.509843 5.818837 37 H 6.599721 10.698042 7.239599 6.963513 10.046323 38 H 4.577035 12.501067 9.261633 8.836069 11.402332 39 H 2.671658 14.634855 11.600121 11.016273 13.111385 40 H 2.674216 13.300084 11.371111 10.291478 11.063145 41 H 4.594839 10.879701 8.942907 7.882157 8.945381 42 H 10.896144 4.584379 3.830808 4.536834 6.142231 43 H 10.712071 5.131587 2.761815 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543066 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083291 8.492082 10.401460 8.886587 43 H 3.318042 6.064250 7.698184 9.807384 9.053700 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682314 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663052705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000051 -0.000029 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2938 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2486 1738. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000853 0.000000184 0.000000336 2 9 -0.000001385 -0.000001479 0.000000638 3 9 -0.000001356 -0.000000131 -0.000000650 4 8 0.000000125 -0.000000053 0.000000030 5 1 -0.000000061 -0.000000349 0.000000345 6 7 -0.000000821 0.000000130 -0.000000584 7 7 -0.000001410 0.000000186 -0.000000846 8 7 -0.000000598 0.000000192 -0.000000672 9 7 0.000000466 0.000000140 0.000000035 10 7 0.000001946 0.000000564 0.000000349 11 6 -0.000001438 0.000000160 -0.000000754 12 6 -0.000000784 0.000000275 -0.000000422 13 6 -0.000000591 0.000000365 -0.000000515 14 6 -0.000000476 0.000000026 -0.000000184 15 6 -0.000000768 -0.000000551 0.000000086 16 6 -0.000000934 -0.000000745 0.000000245 17 6 -0.000001341 -0.000001022 0.000000434 18 6 -0.000001713 -0.000001251 0.000000149 19 6 -0.000001801 -0.000000745 -0.000000138 20 6 -0.000001201 -0.000000320 -0.000000090 21 6 -0.000000186 0.000000020 -0.000000204 22 6 0.000000327 0.000000131 0.000000066 23 6 0.000001233 0.000000217 0.000000360 24 6 0.000000870 0.000000245 0.000000342 25 6 0.000001210 0.000000336 0.000000237 26 6 0.000001717 0.000000436 0.000000388 27 6 0.000001918 0.000000548 0.000000476 28 6 0.000001587 0.000000412 0.000000255 29 6 0.000000988 0.000000334 0.000000215 30 6 0.000000856 0.000000198 0.000000083 31 6 0.000001705 0.000000563 0.000000464 32 1 -0.000001766 0.000000027 -0.000000908 33 1 -0.000000184 0.000000279 -0.000000345 34 1 -0.000000628 -0.000000810 0.000000426 35 1 -0.000002100 -0.000001418 0.000000333 36 1 -0.000000468 0.000000085 -0.000000277 37 1 0.000001665 0.000000239 0.000000576 38 1 0.000001998 0.000000382 0.000000538 39 1 0.000002319 0.000000526 0.000000636 40 1 0.000000750 0.000000354 0.000000047 41 1 0.000000410 0.000000239 -0.000000030 42 1 -0.000000771 0.000000480 -0.000000811 43 1 -0.000000165 0.000000601 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000817 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 0.000000033 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 38 DE= -1.09D-11 DEPred=-7.28D-12 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00089 0.00267 0.00388 0.00467 0.00689 Eigenvalues --- 0.01189 0.01515 0.01546 0.01707 0.01793 Eigenvalues --- 0.01819 0.01849 0.01937 0.02043 0.02073 Eigenvalues --- 0.02075 0.02096 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02187 0.02210 0.02216 0.02233 Eigenvalues --- 0.02320 0.02426 0.02452 0.02500 0.02527 Eigenvalues --- 0.02604 0.04236 0.04641 0.04772 0.05413 Eigenvalues --- 0.05543 0.06383 0.06574 0.07110 0.07441 Eigenvalues --- 0.07541 0.08420 0.09393 0.11830 0.12648 Eigenvalues --- 0.15050 0.15728 0.15822 0.15922 0.15968 Eigenvalues --- 0.15998 0.16005 0.16007 0.16040 0.16131 Eigenvalues --- 0.16235 0.16501 0.18890 0.21174 0.22032 Eigenvalues --- 0.22630 0.22978 0.23089 0.23687 0.23750 Eigenvalues --- 0.23906 0.24230 0.24656 0.24797 0.24999 Eigenvalues --- 0.25050 0.25196 0.25532 0.25863 0.26480 Eigenvalues --- 0.27567 0.28623 0.32069 0.33402 0.34335 Eigenvalues --- 0.34370 0.34840 0.34970 0.35225 0.35324 Eigenvalues --- 0.35366 0.35388 0.35447 0.35550 0.35803 Eigenvalues --- 0.35849 0.35970 0.36496 0.37057 0.40157 Eigenvalues --- 0.40436 0.41023 0.41330 0.41894 0.42494 Eigenvalues --- 0.43200 0.44362 0.44972 0.45599 0.46066 Eigenvalues --- 0.46469 0.46634 0.46787 0.47347 0.48707 Eigenvalues --- 0.49447 0.50457 0.51678 0.52427 0.52596 Eigenvalues --- 0.53768 0.54484 0.55242 0.56655 0.57379 Eigenvalues --- 0.60140 0.65965 1.27062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.42541991D-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= 8.93238517D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004414 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00001 -0.00001 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04646 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 -0.00001 -0.00001 -0.92194 D36 -0.95703 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00001 -0.00001 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00001 -0.00001 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03884 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00001 -0.00001 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00482 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08792 0.00000 0.00000 0.00006 0.00006 -3.08785 D80 0.05415 0.00000 0.00000 0.00006 0.00006 0.05421 D81 0.06446 0.00000 0.00000 0.00006 0.00006 0.06452 D82 -3.07666 0.00000 0.00000 0.00006 0.00006 -3.07660 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.176930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198771 5.352532 7.722975 2 9 0 -0.353007 7.413177 1.487233 3 9 0 2.966463 10.152441 4.811435 4 8 0 2.742678 5.923943 5.048032 5 1 0 1.796851 5.734412 4.989633 6 7 0 5.148901 6.094966 1.614918 7 7 0 4.904322 8.154296 2.517150 8 7 0 4.749818 7.200351 3.460393 9 7 0 1.889739 7.722707 8.747283 10 7 0 -0.115147 9.158086 15.936227 11 6 0 5.141995 7.441094 1.432349 12 6 0 4.893845 5.982649 2.904686 13 6 0 4.426354 7.547100 4.820153 14 6 0 2.929916 7.315458 5.138502 15 6 0 2.021643 8.094505 4.130964 16 6 0 1.198409 7.391238 3.246294 17 6 0 0.432564 8.101847 2.334538 18 6 0 0.407876 9.498279 2.323055 19 6 0 1.253141 10.183154 3.174620 20 6 0 2.054956 9.486353 4.035987 21 6 0 2.579138 7.838791 6.473702 22 6 0 2.214440 7.117887 7.595908 23 6 0 1.759235 5.500524 9.343258 24 6 0 1.640884 6.844520 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061531 6.428832 12.130139 27 6 0 0.706006 6.897848 13.384436 28 6 0 0.550908 8.274384 13.592695 29 6 0 0.755619 9.173216 12.537139 30 6 0 1.110390 8.693786 11.287464 31 6 0 0.183588 8.762079 14.885463 32 1 0 5.323344 7.910832 0.475011 33 1 0 4.805641 5.068000 3.472765 34 1 0 1.178595 6.308542 3.205810 35 1 0 -0.319241 9.997050 1.682637 36 1 0 2.596121 8.916412 6.601153 37 1 0 1.599202 4.618044 9.947928 38 1 0 1.181618 5.359945 11.990868 39 1 0 0.549201 6.204889 14.203653 40 1 0 0.635197 10.238388 12.701890 41 1 0 1.270279 9.380666 10.464038 42 1 0 4.681288 8.595155 4.962328 43 1 0 5.015458 6.929209 5.502416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045730 0.000000 3 F 5.666175 5.438085 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789002 4.439251 4.573700 0.966396 0.000000 6 N 6.823697 5.659062 5.607482 4.195882 4.770213 7 N 6.501577 5.408281 3.607162 4.006563 4.650311 8 N 5.300178 5.475169 3.704120 2.859794 3.634221 9 N 2.600469 7.604870 4.749089 4.200895 4.252280 10 N 9.343124 14.555917 11.586461 11.712372 11.627778 11 C 7.252354 5.495347 4.847944 4.596915 5.172719 12 C 5.556653 5.620057 4.973697 3.037252 3.741657 13 C 4.266689 5.828257 2.986495 2.349751 3.198257 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522426 3.618354 2.364493 2.464192 2.521484 16 C 5.019732 2.345564 3.633169 2.789978 2.478393 17 C 6.301862 1.345108 4.093970 4.176474 3.809928 18 C 7.039436 2.371748 3.628544 5.064847 4.817321 19 C 6.701989 3.619359 2.369721 4.885619 4.835411 20 C 5.541032 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800301 2.875087 2.392890 2.691254 22 C 1.769992 6.632864 4.186567 2.862902 2.980110 23 C 1.685351 8.356849 6.605691 4.426670 4.360065 24 C 2.559463 8.496019 6.070921 4.893695 4.867580 25 C 3.989951 9.716647 7.075311 6.352773 6.303240 26 C 4.677053 10.781525 8.429559 7.296397 7.211778 27 C 6.055451 11.955355 9.444490 8.636675 8.544955 28 C 6.760642 12.169673 9.299061 9.129058 9.056297 29 C 6.313199 11.243985 8.095259 8.401958 8.359090 30 C 5.005410 9.991297 6.892869 7.019039 6.992267 31 C 8.184571 13.476648 10.543413 10.553626 10.473627 32 H 8.297038 5.787332 5.420726 5.614275 6.128194 33 H 4.994098 6.004486 5.570112 2.733116 3.434794 34 H 4.728583 2.553337 4.533217 2.447050 1.973294 35 H 8.024812 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091736 2.206357 3.374690 3.655264 37 H 2.418547 9.121800 7.673494 5.198258 5.086259 38 H 4.387432 10.811900 8.814644 7.138485 7.038184 39 H 6.741422 12.805517 10.470916 9.418899 9.310002 40 H 7.148842 11.607191 8.228091 9.035345 9.006340 41 H 4.959978 9.332153 5.951857 6.591662 6.598603 42 H 4.929368 6.230368 2.321321 3.301655 4.062582 43 H 3.917974 6.721335 3.881374 2.526372 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934590 6.033583 0.000000 10 N 15.562545 14.362253 13.533184 7.600053 0.000000 11 C 1.358470 1.319826 2.079596 8.010290 15.522503 12 C 1.319534 2.205980 1.346236 6.796205 14.317629 13 C 3.592255 2.429190 1.440074 4.678419 12.115594 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484238 3.304211 2.948239 4.633145 12.044141 16 C 4.466329 3.853271 3.562973 5.554160 12.879503 17 C 5.175834 4.475792 4.551804 6.587139 13.653629 18 C 5.878887 4.697020 5.042467 6.827832 13.627463 19 C 5.858575 4.228434 4.604946 6.124837 12.875620 20 C 5.189950 3.492868 3.580418 5.033295 12.100943 21 C 5.766489 4.600036 3.768221 2.378638 9.926686 22 C 6.740154 5.839811 4.851539 1.340486 8.896646 23 C 8.459931 7.970560 6.814770 2.304412 7.769062 24 C 8.869253 8.021121 7.003895 1.338563 6.855551 25 C 10.291811 9.329583 8.367539 2.436251 5.384959 26 C 11.286626 10.495419 9.453211 3.715340 4.829049 27 C 12.605772 11.717612 10.720567 4.856419 3.506367 28 C 13.013783 11.901022 11.020342 5.057156 2.591660 29 C 12.168461 10.892663 10.111040 4.213455 3.508884 30 C 10.799147 9.570965 8.760070 2.828939 4.829960 31 C 14.417878 13.252543 12.402487 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585628 14.010027 34 H 4.282509 4.214511 3.689683 5.763117 13.109432 35 H 6.717992 5.601586 6.056178 7.743478 14.279718 36 H 6.272143 4.752651 4.177038 2.555344 9.723837 37 H 9.177184 8.868222 7.660470 3.341390 7.707834 38 H 11.132831 10.555485 9.428051 4.074913 5.627907 39 H 13.403192 12.623058 11.578158 5.820032 3.487771 40 H 12.667376 11.238229 10.562436 4.851952 3.491562 41 H 10.205217 8.824017 8.118621 2.465726 5.649231 42 H 4.204136 2.494593 2.050850 4.783283 11.989543 43 H 3.978242 3.228778 2.077004 4.574814 11.838725 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547363 0.000000 15 C 4.176849 3.770045 2.560716 1.564291 0.000000 16 C 4.341054 3.969517 3.594572 2.565990 1.398191 17 C 4.840380 4.971830 4.736705 3.836324 2.398410 18 C 5.238058 5.729038 5.117691 4.364875 2.800600 19 C 5.067306 5.565235 4.441378 3.859026 2.422322 20 C 4.526790 4.649202 3.162142 2.587253 1.395483 21 C 5.669360 4.641230 2.496300 1.476375 2.421696 22 C 6.831142 5.520466 3.575137 2.567058 3.605106 23 C 8.819941 7.177286 5.635643 4.726992 5.828001 24 C 9.022441 7.606572 5.685369 4.788728 5.745955 25 C 10.386089 9.031812 7.004747 6.157928 7.020551 26 C 11.494240 9.999735 8.124558 7.291087 8.226972 27 C 12.760310 11.322577 9.359993 8.550767 9.422825 28 C 13.024840 11.762087 9.617979 8.834738 9.577044 29 C 12.064696 10.958503 8.698874 7.932128 8.569143 30 C 10.721304 9.588314 7.357759 6.558978 7.239131 31 C 14.398510 13.170072 10.990346 10.229286 10.930844 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487357 3.741653 3.832501 2.795765 2.180895 35 H 6.034952 6.692166 6.194104 5.448940 3.885063 36 H 5.947652 5.248845 2.897711 2.194042 2.665969 37 H 9.645521 7.894560 6.547231 5.672514 6.789794 38 H 11.467262 9.834994 8.168911 7.337268 8.364302 39 H 13.628211 12.107517 10.241284 9.438121 10.353636 40 H 12.455466 11.499244 9.150829 8.426986 8.943111 41 H 10.016163 9.045472 6.721325 5.948177 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538767 4.670080 4.969522 4.258902 2.988591 22 C 4.475061 5.641388 6.060768 5.465139 4.278797 23 C 6.407986 7.592699 8.190938 7.761137 6.643900 24 C 6.518133 7.594739 7.960641 7.363575 6.287383 25 C 7.821841 8.807599 9.052863 8.396695 7.400260 26 C 8.936870 9.957327 10.296973 9.712516 8.709226 27 C 10.162077 11.118661 11.366850 10.739317 9.793545 28 C 10.404192 11.260101 11.336806 10.614745 9.749959 29 C 9.470549 10.263783 10.225170 9.429966 8.605574 30 C 8.146459 8.998040 9.027811 8.249657 7.355561 31 C 11.763474 12.570744 12.585961 11.845136 11.033482 32 H 4.996506 5.235843 5.486081 5.386826 5.083815 33 H 4.296608 5.442756 6.347405 6.234898 5.235010 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941425 4.852679 4.840362 3.892217 2.682865 37 H 7.263823 8.453497 9.130971 8.773135 7.671974 38 H 8.977416 10.065973 10.544719 10.049611 9.003893 39 H 11.040498 12.020313 12.329436 11.745709 10.789658 40 H 9.890994 10.587155 10.407673 9.547449 8.813577 41 H 7.487243 8.271995 8.187379 7.333477 6.476629 42 H 4.065050 5.019988 5.103278 4.179692 2.924031 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546918 4.969586 3.755921 2.420971 30 C 5.104953 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856889 10.014248 11.358256 33 H 4.651905 5.283623 6.627997 7.230441 8.675832 34 H 3.870698 4.582682 6.217580 6.558863 7.926774 35 H 6.001082 7.048112 9.122714 8.859016 9.887631 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942132 38 H 6.207806 4.844869 2.713530 2.746423 2.166888 39 H 8.157353 6.875236 5.058038 4.652630 3.404389 40 H 6.951784 6.188908 5.915338 4.624227 3.405289 41 H 4.473619 3.773298 4.068259 2.667122 2.148737 42 H 2.697290 3.899154 6.108001 5.916491 7.110847 43 H 2.776039 3.502001 5.234137 5.407097 6.721348 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498055 13.747698 13.963594 12.959655 11.630612 33 H 9.529971 10.881019 11.436636 10.743293 9.373938 34 H 8.925907 10.206619 10.589897 9.770310 8.426576 35 H 11.126050 12.148592 12.065414 10.938658 9.797706 36 H 6.254015 7.325303 7.312781 6.220074 4.921227 37 H 2.886189 4.219585 5.268023 5.307093 4.317981 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317037 9.466553 9.573201 8.551186 7.264185 43 H 7.733733 8.983240 9.337790 8.524618 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855321 4.163681 0.000000 34 H 11.975984 5.215701 3.842613 0.000000 35 H 13.269989 6.135913 7.332429 4.262471 0.000000 36 H 8.629828 6.780749 5.429462 4.509847 5.818841 37 H 6.599716 10.698029 7.239575 6.963537 10.046350 38 H 4.577036 12.501035 9.261579 8.836124 11.402410 39 H 2.671658 14.634831 11.600075 11.016326 13.111465 40 H 2.674216 13.300106 11.371115 10.291478 11.063143 41 H 4.594840 10.879724 8.942917 7.882146 8.945362 42 H 10.896136 4.584381 3.830807 4.536828 6.142228 43 H 10.712047 5.131587 2.761812 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610469 2.213233 0.000000 39 H 8.327079 4.661735 2.451591 0.000000 40 H 6.543076 6.332604 4.960174 4.304857 0.000000 41 H 4.110385 4.801784 4.301775 4.958854 2.479314 42 H 2.671493 7.083281 8.492034 10.401423 8.886613 43 H 3.318041 6.064228 7.698112 9.807324 9.053716 41 42 43 41 H 0.000000 42 H 6.520799 0.000000 43 H 6.682342 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5658620051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000062 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2883 2734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3403 2700. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 0.000000834 0.000000087 0.000000306 2 9 -0.000001370 -0.000001469 0.000000692 3 9 -0.000001267 -0.000000043 -0.000000518 4 8 -0.000000076 -0.000000115 0.000000059 5 1 0.000000060 -0.000000384 0.000000370 6 7 -0.000001100 0.000000158 -0.000000688 7 7 -0.000001228 0.000000138 -0.000000769 8 7 -0.000000977 0.000000316 -0.000000616 9 7 0.000000444 0.000000206 0.000000001 10 7 0.000001911 0.000000581 0.000000393 11 6 -0.000001351 0.000000090 -0.000000774 12 6 -0.000000389 0.000000285 -0.000000463 13 6 -0.000000573 0.000000330 -0.000000590 14 6 -0.000000315 0.000000041 -0.000000198 15 6 -0.000000891 -0.000000466 0.000000015 16 6 -0.000000888 -0.000000756 0.000000271 17 6 -0.000001334 -0.000001165 0.000000360 18 6 -0.000001756 -0.000001070 0.000000262 19 6 -0.000001709 -0.000000791 -0.000000105 20 6 -0.000001345 -0.000000430 -0.000000352 21 6 -0.000000188 0.000000096 -0.000000217 22 6 0.000000288 0.000000079 0.000000167 23 6 0.000001296 0.000000220 0.000000326 24 6 0.000000995 0.000000201 0.000000285 25 6 0.000001136 0.000000340 0.000000263 26 6 0.000001709 0.000000365 0.000000456 27 6 0.000001865 0.000000448 0.000000507 28 6 0.000001560 0.000000431 0.000000343 29 6 0.000001051 0.000000398 0.000000151 30 6 0.000000830 0.000000300 0.000000114 31 6 0.000001774 0.000000515 0.000000344 32 1 -0.000001798 0.000000021 -0.000000862 33 1 -0.000000181 0.000000287 -0.000000334 34 1 -0.000000608 -0.000000784 0.000000458 35 1 -0.000002067 -0.000001445 0.000000329 36 1 -0.000000468 0.000000102 -0.000000294 37 1 0.000001640 0.000000248 0.000000535 38 1 0.000001951 0.000000427 0.000000583 39 1 0.000002310 0.000000537 0.000000597 40 1 0.000000770 0.000000352 0.000000038 41 1 0.000000430 0.000000230 0.000000004 42 1 -0.000000799 0.000000450 -0.000000796 43 1 -0.000000174 0.000000640 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000815 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 0.000000029 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 39 DE= 9.09D-12 DEPred=-9.18D-12 R=-9.91D-01 Trust test=-9.91D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00110 0.00274 0.00394 0.00429 0.00665 Eigenvalues --- 0.01182 0.01512 0.01549 0.01708 0.01796 Eigenvalues --- 0.01828 0.01857 0.01894 0.02042 0.02073 Eigenvalues --- 0.02075 0.02107 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02192 0.02210 0.02216 0.02240 Eigenvalues --- 0.02334 0.02426 0.02453 0.02498 0.02526 Eigenvalues --- 0.02600 0.04242 0.04619 0.04769 0.05390 Eigenvalues --- 0.05543 0.06361 0.06571 0.07149 0.07428 Eigenvalues --- 0.07534 0.08422 0.09375 0.11876 0.12654 Eigenvalues --- 0.15080 0.15721 0.15822 0.15922 0.15962 Eigenvalues --- 0.15998 0.16005 0.16007 0.16035 0.16135 Eigenvalues --- 0.16216 0.16471 0.18844 0.21193 0.22033 Eigenvalues --- 0.22633 0.22993 0.23099 0.23623 0.23700 Eigenvalues --- 0.23904 0.24188 0.24653 0.24788 0.24962 Eigenvalues --- 0.25045 0.25203 0.25545 0.25863 0.26460 Eigenvalues --- 0.27551 0.28621 0.32052 0.33427 0.34346 Eigenvalues --- 0.34371 0.34829 0.34970 0.35224 0.35324 Eigenvalues --- 0.35365 0.35390 0.35446 0.35551 0.35803 Eigenvalues --- 0.35840 0.35978 0.36363 0.36990 0.40130 Eigenvalues --- 0.40407 0.40897 0.41333 0.41885 0.42494 Eigenvalues --- 0.43216 0.44338 0.44948 0.45583 0.45866 Eigenvalues --- 0.46473 0.46622 0.46759 0.47320 0.48658 Eigenvalues --- 0.49437 0.50433 0.51661 0.52386 0.52475 Eigenvalues --- 0.53764 0.54513 0.55153 0.56622 0.57438 Eigenvalues --- 0.60149 0.66038 1.27053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.80649821D-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= 1.09604358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004608 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.262007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722982 2 9 0 -0.353032 7.413142 1.487274 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742709 5.923937 5.048038 5 1 0 1.796884 5.734397 4.989643 6 7 0 5.148893 6.094995 1.614894 7 7 0 4.904316 8.154320 2.517140 8 7 0 4.749821 7.200368 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158100 15.936213 11 6 0 5.141982 7.441124 1.432333 12 6 0 4.893850 5.982670 2.904664 13 6 0 4.426368 7.547110 4.820143 14 6 0 2.929935 7.315454 5.138505 15 6 0 2.021646 8.094492 4.130974 16 6 0 1.198406 7.391217 3.246317 17 6 0 0.432547 8.101819 2.334567 18 6 0 0.407850 9.498251 2.323079 19 6 0 1.253122 10.183134 3.174631 20 6 0 2.054950 9.486340 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214462 7.117883 7.595912 23 6 0 1.759253 5.500521 9.343262 24 6 0 1.640895 6.844517 9.726371 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061452 6.428830 12.130120 27 6 0 0.705920 6.897850 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755684 9.173225 12.537147 30 6 0 1.110462 8.693792 11.287476 31 6 0 0.183567 8.762090 14.885451 32 1 0 5.323320 7.910868 0.474996 33 1 0 4.805654 5.068018 3.472739 34 1 0 1.178597 6.308521 3.205836 35 1 0 -0.319276 9.997016 1.682668 36 1 0 2.596139 8.916408 6.601155 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181478 5.359938 11.990838 39 1 0 0.549052 6.204888 14.203616 40 1 0 0.635318 10.238402 12.701910 41 1 0 1.270411 9.380674 10.464063 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015484 6.929221 5.502399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823713 5.659061 5.607465 4.195886 4.770212 7 N 6.501588 5.408297 3.607147 4.006569 4.650315 8 N 5.300191 5.475173 3.704108 2.859797 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252367 5.495359 4.847926 4.596922 5.172722 12 C 5.556669 5.620054 4.973683 3.037254 3.741654 13 C 4.266700 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691256 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356818 6.605692 4.426670 4.360059 24 C 2.559463 8.495987 6.070923 4.893695 4.867575 25 C 3.989952 9.716609 7.075313 6.352773 6.303235 26 C 4.677055 10.781456 8.429564 7.296397 7.211762 27 C 6.055453 11.955285 9.444493 8.636676 8.544941 28 C 6.760644 12.169628 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991288 6.892864 7.019039 6.992275 31 C 8.184573 13.476600 10.543410 10.553626 10.473622 32 H 8.297050 5.787349 5.420706 5.614282 6.128199 33 H 4.994118 6.004474 5.570101 2.733113 3.434786 34 H 4.728566 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198258 5.086251 38 H 4.387435 10.811809 8.814654 7.138488 7.038159 39 H 6.741424 12.805428 10.470921 9.418899 9.309981 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598621 42 H 4.929376 6.230374 2.321316 3.301655 4.062582 43 H 3.917992 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562557 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346237 6.796215 14.317645 13 C 3.592256 2.429189 1.440074 4.678427 12.115606 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484230 3.304214 2.948237 4.633136 12.044124 16 C 4.466327 3.853284 3.562976 5.554142 12.879473 17 C 5.175827 4.475803 4.551805 6.587119 13.653589 18 C 5.878874 4.697022 5.042463 6.827813 13.627423 19 C 5.858557 4.228428 4.604938 6.124825 12.875593 20 C 5.189934 3.492861 3.580409 5.033288 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459948 7.970571 6.814785 2.304412 7.769064 24 C 8.869266 8.021128 7.003907 1.338563 6.855551 25 C 10.291824 9.329590 8.367551 2.436251 5.384959 26 C 11.286655 10.495441 9.453240 3.715342 4.829049 27 C 12.605799 11.717631 10.720594 4.856420 3.506366 28 C 13.013796 11.901026 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417890 13.252546 12.402498 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585641 14.010050 34 H 4.282516 4.214530 3.689692 5.763099 13.109402 35 H 6.717978 5.601588 6.056174 7.743457 14.279670 36 H 6.272138 4.752645 4.177034 2.555344 9.723834 37 H 9.177204 8.868234 7.660485 3.341391 7.707840 38 H 11.132875 10.555522 9.428096 4.074918 5.627906 39 H 13.403228 12.623087 11.578195 5.820034 3.487771 40 H 12.667363 11.238206 10.562419 4.851949 3.491562 41 H 10.205200 8.823990 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838751 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176847 3.770038 2.560717 1.564292 0.000000 16 C 4.341062 3.969514 3.594575 2.565990 1.398191 17 C 4.840384 4.971823 4.736707 3.836324 2.398409 18 C 5.238053 5.729026 5.117691 4.364875 2.800600 19 C 5.067292 5.565221 4.441376 3.859027 2.422322 20 C 4.526777 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520475 3.575144 2.567058 3.605099 23 C 8.819954 7.177305 5.635657 4.726993 5.827991 24 C 9.022450 7.606588 5.685381 4.788728 5.745944 25 C 10.386097 9.031829 7.004760 6.157928 7.020538 26 C 11.494264 9.999768 8.124590 7.291091 8.226952 27 C 12.760330 11.322609 9.360021 8.550769 9.422804 28 C 13.024846 11.762104 9.617991 8.834738 9.577029 29 C 12.064687 10.958504 8.698869 7.932124 8.569135 30 C 10.721295 9.588314 7.357751 6.558975 7.239126 31 C 14.398515 13.170088 10.990358 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929599 33 H 3.147698 1.080313 2.846973 3.368095 4.164556 34 H 4.487374 3.741656 3.832506 2.795765 2.180895 35 H 6.034947 6.692154 6.194104 5.448941 3.885063 36 H 5.947646 5.248842 2.897708 2.194042 2.665967 37 H 9.645536 7.894581 6.547244 5.672514 6.789783 38 H 11.467299 9.835043 8.168959 7.337276 8.364277 39 H 13.628241 12.107559 10.241323 9.438125 10.353610 40 H 12.455446 11.499234 9.150812 8.426980 8.943109 41 H 10.016140 9.045456 6.721299 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988591 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407965 7.592674 8.190915 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287374 25 C 7.821817 8.807568 9.052834 8.396675 7.400249 26 C 8.936828 9.957272 10.296921 9.712482 8.709208 27 C 10.162036 11.118606 11.366797 10.739282 9.793526 28 C 10.404164 11.260064 11.336770 10.614721 9.749944 29 C 9.470538 10.263770 10.225157 9.429956 8.605567 30 C 8.146452 8.998032 9.027804 8.249651 7.355557 31 C 11.763445 12.570706 12.585922 11.845109 11.033466 32 H 4.996516 5.235851 5.486077 5.386812 5.083803 33 H 4.296599 5.442743 6.347390 6.234883 5.234998 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892217 2.682866 37 H 7.263801 8.453471 9.130948 8.773121 7.671966 38 H 8.977362 10.065902 10.544653 10.049570 9.003873 39 H 11.040446 12.020243 12.329369 11.745665 10.789635 40 H 9.890994 10.587158 10.407675 9.547448 8.813574 41 H 7.487255 8.272013 8.187396 7.333489 6.476632 42 H 4.065054 5.019993 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014254 11.358261 33 H 4.651907 5.283633 6.628021 7.230461 8.675854 34 H 3.870692 4.582668 6.217557 6.558840 7.926748 35 H 6.001077 7.048098 9.122688 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899158 6.108012 5.916501 7.110858 43 H 2.776044 3.502015 5.234161 5.407121 6.721373 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747715 13.963596 12.959643 11.630601 33 H 9.530010 10.881057 11.436659 10.743300 9.373943 34 H 8.925863 10.206575 10.589869 9.770300 8.426569 35 H 11.125988 12.148528 12.065371 10.938642 9.797698 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466581 9.573210 8.551175 7.264171 43 H 7.733785 8.983288 9.337815 8.524619 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855344 4.163681 0.000000 34 H 11.975955 5.215720 3.842607 0.000000 35 H 13.269943 6.135909 7.332413 4.262471 0.000000 36 H 8.629826 6.780741 5.429461 4.509843 5.818838 37 H 6.599721 10.698043 7.239600 6.963513 10.046323 38 H 4.577035 12.501069 9.261635 8.836067 11.402330 39 H 2.671658 14.634856 11.600123 11.016271 13.111383 40 H 2.674216 13.300083 11.371111 10.291478 11.063147 41 H 4.594839 10.879700 8.942906 7.882158 8.945383 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712072 5.131586 2.761816 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083291 8.492084 10.401462 8.886586 43 H 3.318042 6.064251 7.698187 9.807387 9.053700 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663234477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000065 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2028 745. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000847 0.000000194 0.000000352 2 9 -0.000001387 -0.000001485 0.000000624 3 9 -0.000001371 -0.000000152 -0.000000666 4 8 0.000000146 -0.000000056 0.000000012 5 1 -0.000000072 -0.000000343 0.000000349 6 7 -0.000000802 0.000000123 -0.000000594 7 7 -0.000001425 0.000000177 -0.000000866 8 7 -0.000000568 0.000000170 -0.000000682 9 7 0.000000476 0.000000131 0.000000021 10 7 0.000001951 0.000000563 0.000000346 11 6 -0.000001442 0.000000189 -0.000000755 12 6 -0.000000806 0.000000286 -0.000000395 13 6 -0.000000612 0.000000357 -0.000000489 14 6 -0.000000503 0.000000059 -0.000000187 15 6 -0.000000735 -0.000000593 0.000000126 16 6 -0.000000937 -0.000000726 0.000000231 17 6 -0.000001341 -0.000000999 0.000000442 18 6 -0.000001704 -0.000001282 0.000000141 19 6 -0.000001809 -0.000000731 -0.000000133 20 6 -0.000001181 -0.000000297 -0.000000073 21 6 -0.000000186 0.000000005 -0.000000234 22 6 0.000000329 0.000000145 0.000000083 23 6 0.000001237 0.000000222 0.000000338 24 6 0.000000849 0.000000243 0.000000386 25 6 0.000001215 0.000000346 0.000000226 26 6 0.000001725 0.000000440 0.000000364 27 6 0.000001918 0.000000572 0.000000485 28 6 0.000001596 0.000000400 0.000000234 29 6 0.000000979 0.000000334 0.000000234 30 6 0.000000861 0.000000167 0.000000068 31 6 0.000001693 0.000000571 0.000000483 32 1 -0.000001762 0.000000025 -0.000000918 33 1 -0.000000186 0.000000280 -0.000000340 34 1 -0.000000635 -0.000000816 0.000000432 35 1 -0.000002110 -0.000001418 0.000000334 36 1 -0.000000472 0.000000088 -0.000000273 37 1 0.000001666 0.000000235 0.000000578 38 1 0.000002002 0.000000377 0.000000534 39 1 0.000002321 0.000000525 0.000000640 40 1 0.000000748 0.000000352 0.000000047 41 1 0.000000408 0.000000243 -0.000000034 42 1 -0.000000758 0.000000484 -0.000000813 43 1 -0.000000163 0.000000594 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000041 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 40 DE= -2.18D-11 DEPred=-1.26D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00088 0.00266 0.00391 0.00460 0.00687 Eigenvalues --- 0.01186 0.01515 0.01544 0.01706 0.01793 Eigenvalues --- 0.01819 0.01845 0.01944 0.02048 0.02073 Eigenvalues --- 0.02075 0.02097 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02189 0.02210 0.02216 0.02239 Eigenvalues --- 0.02326 0.02427 0.02452 0.02501 0.02527 Eigenvalues --- 0.02608 0.04245 0.04665 0.04772 0.05417 Eigenvalues --- 0.05545 0.06383 0.06582 0.07093 0.07424 Eigenvalues --- 0.07536 0.08420 0.09389 0.11818 0.12650 Eigenvalues --- 0.15040 0.15724 0.15821 0.15924 0.15969 Eigenvalues --- 0.15998 0.16005 0.16007 0.16039 0.16138 Eigenvalues --- 0.16237 0.16490 0.18874 0.21150 0.22032 Eigenvalues --- 0.22633 0.22977 0.23086 0.23691 0.23757 Eigenvalues --- 0.23898 0.24235 0.24674 0.24797 0.24998 Eigenvalues --- 0.25050 0.25204 0.25568 0.25865 0.26483 Eigenvalues --- 0.27575 0.28638 0.32066 0.33415 0.34332 Eigenvalues --- 0.34365 0.34845 0.34970 0.35228 0.35325 Eigenvalues --- 0.35366 0.35388 0.35447 0.35552 0.35805 Eigenvalues --- 0.35852 0.35973 0.36489 0.37088 0.40146 Eigenvalues --- 0.40448 0.41039 0.41341 0.41905 0.42496 Eigenvalues --- 0.43207 0.44356 0.44981 0.45605 0.46036 Eigenvalues --- 0.46485 0.46638 0.46791 0.47345 0.48723 Eigenvalues --- 0.49482 0.50459 0.51674 0.52432 0.52631 Eigenvalues --- 0.53777 0.54477 0.55206 0.56660 0.57316 Eigenvalues --- 0.60147 0.65965 1.27060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.10426189D-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: 0.53397 0.46603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002101 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 -0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 -0.00000 2.61306 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 -0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 -0.00000 0.00000 0.00000 1.78542 A5 1.91601 0.00000 0.00000 -0.00000 0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 -0.00000 -0.00000 0.00000 -0.00000 1.92534 A13 2.21659 0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 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0.07523 D59 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05920 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10805 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 -0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 0.00000 3.13618 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.963959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413159 1.487258 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742696 5.923940 5.048035 5 1 0 1.796870 5.734404 4.989638 6 7 0 5.148898 6.094981 1.614905 7 7 0 4.904317 8.154308 2.517143 8 7 0 4.749821 7.200359 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141986 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323072 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579151 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061488 6.428831 12.130128 27 6 0 0.705959 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323328 7.910849 0.475001 33 1 0 4.805653 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205825 35 1 0 -0.319264 9.997033 1.682659 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599214 4.618043 9.947929 38 1 0 1.181542 5.359942 11.990851 39 1 0 0.549120 6.204889 14.203632 40 1 0 0.635261 10.238396 12.701899 41 1 0 1.270349 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015473 6.929214 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045717 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439248 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607473 4.195884 4.770213 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555886 11.586459 11.712372 11.627775 11 C 7.252361 5.495354 4.847934 4.596917 5.172719 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266695 5.828260 2.986493 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478391 17 C 6.301852 1.345108 4.093970 4.176475 3.809926 18 C 7.039426 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980109 23 C 1.685351 8.356830 6.605692 4.426671 4.360061 24 C 2.559463 8.495999 6.070922 4.893696 4.867577 25 C 3.989952 9.716623 7.075312 6.352774 6.303237 26 C 4.677054 10.781485 8.429561 7.296398 7.211768 27 C 6.055452 11.955314 9.444492 8.636676 8.544947 28 C 6.760643 12.169645 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095256 8.401958 8.359092 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128195 33 H 4.994110 6.004486 5.570107 2.733116 3.434793 34 H 4.728573 2.553337 4.533217 2.447051 1.973291 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091733 2.206359 3.374690 3.655265 37 H 2.418546 9.121780 7.673495 5.198258 5.086254 38 H 4.387434 10.811848 8.814649 7.138487 7.038170 39 H 6.741423 12.805466 10.470918 9.418900 9.309990 40 H 7.148842 11.607190 8.228085 9.035345 9.006345 41 H 4.959978 9.332162 5.951851 6.591663 6.598611 42 H 4.929373 6.230372 2.321319 3.301655 4.062582 43 H 3.917984 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879484 17 C 5.175834 4.475798 4.551806 6.587126 13.653604 18 C 5.878885 4.697022 5.042467 6.827818 13.627437 19 C 5.858569 4.228432 4.604944 6.124828 12.875601 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717623 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601589 6.056179 7.743463 14.279685 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707838 38 H 11.132855 10.555505 9.428076 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971831 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020543 26 C 11.494253 9.999753 8.124576 7.291090 8.226960 27 C 12.760321 11.322595 9.360009 8.550768 9.422812 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558976 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894571 6.547238 5.672514 6.789787 38 H 11.467282 9.835020 8.168937 7.337272 8.364287 39 H 13.628227 12.107540 10.241306 9.438123 10.353621 40 H 12.455456 11.499239 9.150820 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258899 2.988590 22 C 4.475053 5.641379 6.060760 5.465133 4.278793 23 C 6.407973 7.592684 8.190923 7.761127 6.643894 24 C 6.518119 7.594723 7.960625 7.363564 6.287377 25 C 7.821826 8.807580 9.052844 8.396681 7.400252 26 C 8.936846 9.957295 10.296941 9.712494 8.709215 27 C 10.162053 11.118628 11.366817 10.739295 9.793533 28 C 10.404175 11.260078 11.336782 10.614728 9.749949 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998032 9.027802 8.249650 7.355557 31 C 11.763456 12.570720 12.585935 11.845118 11.033472 32 H 4.996511 5.235847 5.486081 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263810 8.453481 9.130955 8.773125 7.671968 38 H 8.977385 10.065932 10.544679 10.049586 9.003881 39 H 11.040468 12.020272 12.329395 11.745682 10.789644 40 H 9.890992 10.587153 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187384 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122696 8.858996 9.887607 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108008 5.916497 7.110854 43 H 2.776042 3.502009 5.234151 5.407111 6.721363 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529993 10.881040 11.436648 10.743297 9.373941 34 H 8.925882 10.206594 10.589880 9.770303 8.426570 35 H 11.126011 12.148551 12.065384 10.938643 9.797696 36 H 6.254017 7.325305 7.312779 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317055 9.466569 9.573206 8.551181 7.264178 43 H 7.733762 8.983267 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215710 3.842615 0.000000 35 H 13.269958 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963523 10.046332 38 H 4.577036 12.501053 9.261610 8.836092 11.402362 39 H 2.671658 14.634844 11.600101 11.016295 13.111415 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879711 8.942912 7.882150 8.945367 42 H 10.896142 4.584381 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492062 10.401445 8.886599 43 H 3.318042 6.064241 7.698153 9.807359 9.053708 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682327 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661281740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000031 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2146 1852. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2012 760. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000858 0.000000123 0.000000300 2 9 -0.000001372 -0.000001462 0.000000689 3 9 -0.000001279 -0.000000046 -0.000000554 4 8 -0.000000000 -0.000000088 0.000000077 5 1 0.000000018 -0.000000372 0.000000348 6 7 -0.000000958 0.000000166 -0.000000616 7 7 -0.000001318 0.000000161 -0.000000774 8 7 -0.000000795 0.000000308 -0.000000621 9 7 0.000000445 0.000000196 0.000000049 10 7 0.000001921 0.000000577 0.000000380 11 6 -0.000001397 0.000000079 -0.000000767 12 6 -0.000000597 0.000000255 -0.000000485 13 6 -0.000000527 0.000000362 -0.000000611 14 6 -0.000000380 -0.000000008 -0.000000176 15 6 -0.000000886 -0.000000434 -0.000000038 16 6 -0.000000902 -0.000000777 0.000000286 17 6 -0.000001347 -0.000001129 0.000000390 18 6 -0.000001750 -0.000001118 0.000000207 19 6 -0.000001737 -0.000000791 -0.000000127 20 6 -0.000001316 -0.000000426 -0.000000239 21 6 -0.000000185 0.000000068 -0.000000149 22 6 0.000000312 0.000000091 0.000000062 23 6 0.000001244 0.000000200 0.000000386 24 6 0.000000955 0.000000224 0.000000229 25 6 0.000001170 0.000000322 0.000000276 26 6 0.000001695 0.000000385 0.000000475 27 6 0.000001892 0.000000493 0.000000481 28 6 0.000001555 0.000000447 0.000000350 29 6 0.000001026 0.000000347 0.000000173 30 6 0.000000837 0.000000316 0.000000128 31 6 0.000001770 0.000000508 0.000000327 32 1 -0.000001785 0.000000029 -0.000000869 33 1 -0.000000179 0.000000275 -0.000000343 34 1 -0.000000605 -0.000000785 0.000000433 35 1 -0.000002066 -0.000001431 0.000000326 36 1 -0.000000463 0.000000084 -0.000000293 37 1 0.000001654 0.000000251 0.000000558 38 1 0.000001975 0.000000407 0.000000557 39 1 0.000002313 0.000000534 0.000000605 40 1 0.000000765 0.000000351 0.000000038 41 1 0.000000424 0.000000227 -0.000000011 42 1 -0.000000805 0.000000455 -0.000000798 43 1 -0.000000179 0.000000627 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 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 0.000000010 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 41 DE= -1.14D-11 DEPred=-8.96D-12 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00100 0.00268 0.00397 0.00430 0.00659 Eigenvalues --- 0.01179 0.01513 0.01548 0.01708 0.01797 Eigenvalues --- 0.01831 0.01868 0.01897 0.02043 0.02073 Eigenvalues --- 0.02075 0.02110 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02193 0.02210 0.02216 0.02245 Eigenvalues --- 0.02334 0.02427 0.02454 0.02500 0.02527 Eigenvalues --- 0.02603 0.04247 0.04632 0.04767 0.05393 Eigenvalues --- 0.05544 0.06354 0.06579 0.07135 0.07409 Eigenvalues --- 0.07529 0.08422 0.09378 0.11882 0.12659 Eigenvalues --- 0.15086 0.15719 0.15825 0.15924 0.15966 Eigenvalues --- 0.15998 0.16005 0.16007 0.16034 0.16141 Eigenvalues --- 0.16224 0.16465 0.18861 0.21196 0.22034 Eigenvalues --- 0.22635 0.22993 0.23103 0.23668 0.23712 Eigenvalues --- 0.23894 0.24202 0.24669 0.24789 0.24966 Eigenvalues --- 0.25042 0.25209 0.25577 0.25865 0.26469 Eigenvalues --- 0.27569 0.28627 0.32082 0.33462 0.34355 Eigenvalues --- 0.34388 0.34834 0.34971 0.35228 0.35324 Eigenvalues --- 0.35365 0.35391 0.35446 0.35553 0.35805 Eigenvalues --- 0.35841 0.35982 0.36390 0.37030 0.40114 Eigenvalues --- 0.40413 0.40875 0.41336 0.41887 0.42495 Eigenvalues --- 0.43220 0.44333 0.44969 0.45612 0.45892 Eigenvalues --- 0.46481 0.46629 0.46767 0.47338 0.48690 Eigenvalues --- 0.49459 0.50455 0.51655 0.52380 0.52510 Eigenvalues --- 0.53785 0.54514 0.55142 0.56637 0.57398 Eigenvalues --- 0.60175 0.66098 1.27052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.71716871D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97895345D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001916 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09542 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.906696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796883 5.734398 4.989641 6 7 0 5.148896 6.094992 1.614897 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893852 5.982668 2.904667 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391219 3.246316 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407849 9.498253 2.323080 19 6 0 1.253121 10.183136 3.174633 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705924 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287475 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323321 7.910863 0.474996 33 1 0 4.805658 5.068017 3.472743 34 1 0 1.178597 6.308523 3.205834 35 1 0 -0.319278 9.997018 1.682669 36 1 0 2.596138 8.916408 6.601154 37 1 0 1.599223 4.618041 9.947931 38 1 0 1.181482 5.359938 11.990838 39 1 0 0.549058 6.204888 14.203617 40 1 0 0.635314 10.238401 12.701909 41 1 0 1.270406 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659065 5.607468 4.195885 4.770212 7 N 6.501587 5.408295 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749090 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627773 11 C 7.252365 5.495359 4.847928 4.596920 5.172720 12 C 5.556668 5.620058 4.973686 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039421 2.371748 3.628544 5.064848 4.817320 19 C 6.701980 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495987 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075312 6.352774 6.303236 26 C 4.677055 10.781458 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760643 12.169630 9.299060 9.129059 9.056293 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019040 6.992274 31 C 8.184573 13.476602 10.543410 10.553626 10.473622 32 H 8.297048 5.787348 5.420709 5.614280 6.128196 33 H 4.994116 6.004481 5.570103 2.733114 3.434788 34 H 4.728567 2.553336 4.533218 2.447051 1.973288 35 H 8.024795 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811812 8.814653 7.138488 7.038160 39 H 6.741424 12.805431 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951847 6.591663 6.598620 42 H 4.929376 6.230374 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304213 2.948238 4.633136 12.044124 16 C 4.466330 3.853282 3.562977 5.554143 12.879474 17 C 5.175832 4.475802 4.551807 6.587119 13.653590 18 C 5.878880 4.697024 5.042466 6.827812 13.627423 19 C 5.858563 4.228430 4.604941 6.124824 12.875592 20 C 5.189939 3.492862 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839814 4.851545 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282518 4.214527 3.689693 5.763100 13.109404 35 H 6.717986 5.601590 6.056178 7.743455 14.279669 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428094 4.074917 5.627906 39 H 13.403225 12.623085 11.578193 5.820034 3.487771 40 H 12.667364 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238057 5.729032 5.117692 4.364875 2.800600 19 C 5.067297 5.565226 4.441377 3.859027 2.422322 20 C 4.526780 4.649193 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606587 5.685381 4.788729 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999766 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360020 8.550769 9.422804 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239125 31 C 14.398514 13.170086 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164559 34 H 4.487372 3.741659 3.832506 2.795766 2.180895 35 H 6.034952 6.692161 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672515 6.789783 38 H 11.467297 9.835039 8.168957 7.337275 8.364277 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943109 41 H 10.016141 9.045456 6.721299 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278792 23 C 6.407966 7.592675 8.190915 7.761122 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821818 8.807569 9.052834 8.396674 7.400248 26 C 8.936830 9.957273 10.296922 9.712481 8.709208 27 C 10.162037 11.118607 11.366797 10.739282 9.793526 28 C 10.404165 11.260065 11.336770 10.614720 9.749944 29 C 9.470538 10.263770 10.225156 9.429954 8.605566 30 C 8.146452 8.998032 9.027802 8.249649 7.355556 31 C 11.763446 12.570707 12.585922 11.845109 11.033466 32 H 4.996516 5.235851 5.486081 5.386817 5.083806 33 H 4.296604 5.442749 6.347396 6.234888 5.235001 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130947 8.773120 7.671966 38 H 8.977364 10.065904 10.544653 10.049569 9.003872 39 H 11.040448 12.020245 12.329370 11.745665 10.789635 40 H 9.890994 10.587157 10.407673 9.547447 8.813573 41 H 7.487254 8.272012 8.187394 7.333486 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159406 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230459 8.675851 34 H 3.870692 4.582669 6.217558 6.558841 7.926750 35 H 6.001076 7.048097 9.122687 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234160 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530007 10.881054 11.436656 10.743298 9.373941 34 H 8.925865 10.206577 10.589870 9.770300 8.426569 35 H 11.125988 12.148527 12.065370 10.938641 9.797696 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317068 9.466580 9.573210 8.551175 7.264172 43 H 7.733782 8.983285 9.337813 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975956 5.215718 3.842612 0.000000 35 H 13.269942 6.135914 7.332420 4.262470 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239597 6.963514 10.046322 38 H 4.577035 12.501066 9.261631 8.836069 11.402330 39 H 2.671658 14.634854 11.600119 11.016273 13.111383 40 H 2.674216 13.300084 11.371110 10.291479 11.063144 41 H 4.594840 10.879702 8.942905 7.882158 8.945380 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712070 5.131587 2.761814 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698183 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662736277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000027 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2848 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2946 1278. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000857 0.000000160 0.000000303 2 9 -0.000001389 -0.000001475 0.000000662 3 9 -0.000001332 -0.000000100 -0.000000622 4 8 0.000000063 -0.000000059 0.000000052 5 1 -0.000000028 -0.000000363 0.000000349 6 7 -0.000000888 0.000000124 -0.000000577 7 7 -0.000001357 0.000000187 -0.000000819 8 7 -0.000000703 0.000000223 -0.000000646 9 7 0.000000448 0.000000147 0.000000061 10 7 0.000001936 0.000000571 0.000000366 11 6 -0.000001423 0.000000139 -0.000000772 12 6 -0.000000682 0.000000260 -0.000000452 13 6 -0.000000561 0.000000373 -0.000000537 14 6 -0.000000441 -0.000000020 -0.000000170 15 6 -0.000000817 -0.000000472 0.000000033 16 6 -0.000000925 -0.000000769 0.000000260 17 6 -0.000001333 -0.000001060 0.000000408 18 6 -0.000001731 -0.000001208 0.000000167 19 6 -0.000001767 -0.000000755 -0.000000127 20 6 -0.000001243 -0.000000367 -0.000000134 21 6 -0.000000185 0.000000042 -0.000000174 22 6 0.000000329 0.000000114 0.000000047 23 6 0.000001236 0.000000219 0.000000384 24 6 0.000000920 0.000000251 0.000000296 25 6 0.000001189 0.000000319 0.000000248 26 6 0.000001713 0.000000421 0.000000418 27 6 0.000001915 0.000000504 0.000000466 28 6 0.000001577 0.000000436 0.000000286 29 6 0.000001006 0.000000344 0.000000184 30 6 0.000000840 0.000000243 0.000000105 31 6 0.000001725 0.000000546 0.000000424 32 1 -0.000001774 0.000000029 -0.000000899 33 1 -0.000000180 0.000000295 -0.000000357 34 1 -0.000000617 -0.000000808 0.000000424 35 1 -0.000002087 -0.000001420 0.000000328 36 1 -0.000000467 0.000000082 -0.000000284 37 1 0.000001656 0.000000248 0.000000565 38 1 0.000001991 0.000000397 0.000000549 39 1 0.000002319 0.000000526 0.000000630 40 1 0.000000753 0.000000355 0.000000043 41 1 0.000000414 0.000000235 -0.000000022 42 1 -0.000000785 0.000000472 -0.000000804 43 1 -0.000000172 0.000000611 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 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 0.000000019 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 42 DE= 5.00D-12 DEPred=-1.91D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00090 0.00266 0.00394 0.00446 0.00680 Eigenvalues --- 0.01182 0.01515 0.01545 0.01707 0.01795 Eigenvalues --- 0.01827 0.01848 0.01936 0.02047 0.02073 Eigenvalues --- 0.02075 0.02099 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02190 0.02210 0.02216 0.02243 Eigenvalues --- 0.02328 0.02427 0.02453 0.02502 0.02527 Eigenvalues --- 0.02610 0.04249 0.04654 0.04769 0.05409 Eigenvalues --- 0.05546 0.06376 0.06585 0.07094 0.07398 Eigenvalues --- 0.07534 0.08420 0.09383 0.11833 0.12656 Eigenvalues --- 0.15056 0.15721 0.15823 0.15922 0.15970 Eigenvalues --- 0.15998 0.16005 0.16007 0.16036 0.16145 Eigenvalues --- 0.16228 0.16463 0.18848 0.21191 0.22033 Eigenvalues --- 0.22636 0.22981 0.23085 0.23689 0.23737 Eigenvalues --- 0.23893 0.24225 0.24683 0.24792 0.24985 Eigenvalues --- 0.25045 0.25208 0.25597 0.25867 0.26484 Eigenvalues --- 0.27572 0.28639 0.32063 0.33435 0.34334 Eigenvalues --- 0.34359 0.34843 0.34971 0.35230 0.35326 Eigenvalues --- 0.35367 0.35390 0.35447 0.35554 0.35807 Eigenvalues --- 0.35851 0.35977 0.36442 0.37073 0.40136 Eigenvalues --- 0.40452 0.40982 0.41369 0.41894 0.42497 Eigenvalues --- 0.43202 0.44339 0.44988 0.45613 0.45974 Eigenvalues --- 0.46503 0.46639 0.46784 0.47342 0.48716 Eigenvalues --- 0.49486 0.50450 0.51673 0.52421 0.52587 Eigenvalues --- 0.53788 0.54476 0.55202 0.56651 0.57289 Eigenvalues --- 0.60152 0.65958 1.27057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.07384943D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.02377251D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 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2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 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1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 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0.00004 0.00004 0.06450 D82 -3.07666 0.00000 0.00000 0.00004 0.00004 -3.07662 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-4.256303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198779 5.352531 7.722977 2 9 0 -0.353015 7.413167 1.487247 3 9 0 2.966463 10.152439 4.811433 4 8 0 2.742688 5.923941 5.048033 5 1 0 1.796861 5.734407 4.989636 6 7 0 5.148900 6.094974 1.614911 7 7 0 4.904319 8.154303 2.517146 8 7 0 4.749820 7.200356 3.460388 9 7 0 1.889744 7.722706 8.747284 10 7 0 -0.115156 9.158091 15.936222 11 6 0 5.141990 7.441102 1.432343 12 6 0 4.893849 5.982654 2.904680 13 6 0 4.426359 7.547103 4.820150 14 6 0 2.929922 7.315457 5.138502 15 6 0 2.021644 8.094501 4.130967 16 6 0 1.198408 7.391232 3.246301 17 6 0 0.432558 8.101839 2.334548 18 6 0 0.407866 9.498271 2.323065 19 6 0 1.253134 10.183149 3.174626 20 6 0 2.054954 9.486350 4.035990 21 6 0 2.579145 7.838790 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759240 5.500523 9.343258 24 6 0 1.640887 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061507 6.428831 12.130132 27 6 0 0.705980 6.897849 13.384429 28 6 0 0.550903 8.274386 13.592692 29 6 0 0.755638 9.173219 12.537141 30 6 0 1.110412 8.693788 11.287467 31 6 0 0.183581 8.762083 14.885459 32 1 0 5.323334 7.910841 0.475005 33 1 0 4.805650 5.068005 3.472759 34 1 0 1.178596 6.308536 3.205817 35 1 0 -0.319254 9.997040 1.682650 36 1 0 2.596127 8.916411 6.601153 37 1 0 1.599208 4.618043 9.947929 38 1 0 1.181575 5.359943 11.990858 39 1 0 0.549156 6.204889 14.203641 40 1 0 0.635234 10.238392 12.701895 41 1 0 1.270319 9.380669 10.464045 42 1 0 4.681291 8.595158 4.962325 43 1 0 5.015466 6.929212 5.502411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045723 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823702 5.659064 5.607478 4.195883 4.770214 7 N 6.501580 5.408284 3.607157 4.006563 4.650311 8 N 5.300182 5.475171 3.704117 2.859795 3.634221 9 N 2.600468 7.604862 4.749089 4.200895 4.252279 10 N 9.343125 14.555900 11.586460 11.712372 11.627776 11 C 7.252357 5.495351 4.847939 4.596916 5.172719 12 C 5.556658 5.620060 4.973694 3.037253 3.741657 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464192 2.521484 16 C 5.019728 2.345564 3.633169 2.789978 2.478392 17 C 6.301856 1.345108 4.093970 4.176474 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835411 20 C 5.541030 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632858 4.186568 2.862903 2.980109 23 C 1.685351 8.356839 6.605691 4.426671 4.360063 24 C 2.559463 8.496008 6.070922 4.893695 4.867579 25 C 3.989952 9.716634 7.075312 6.352773 6.303238 26 C 4.677053 10.781503 8.429560 7.296397 7.211773 27 C 6.055452 11.955332 9.444491 8.636676 8.544950 28 C 6.760642 12.169658 9.299061 9.129058 9.056295 29 C 6.313199 11.243979 8.095257 8.401958 8.359091 30 C 5.005410 9.991293 6.892867 7.019039 6.992269 31 C 8.184572 13.476632 10.543412 10.553626 10.473625 32 H 8.297041 5.787336 5.420720 5.614276 6.128194 33 H 4.994105 6.004487 5.570110 2.733117 3.434794 34 H 4.728578 2.553337 4.533217 2.447051 1.973293 35 H 8.024806 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091734 2.206358 3.374690 3.655265 37 H 2.418546 9.121789 7.673494 5.198258 5.086256 38 H 4.387433 10.811871 8.814647 7.138486 7.038176 39 H 6.741422 12.805488 10.470917 9.418899 9.309996 40 H 7.148842 11.607191 8.228087 9.035345 9.006343 41 H 4.959978 9.332158 5.951853 6.591663 6.598608 42 H 4.929371 6.230370 2.321320 3.301655 4.062582 43 H 3.917980 6.721336 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796208 14.317634 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633142 12.044135 16 C 4.466330 3.853274 3.562975 5.554154 12.879493 17 C 5.175835 4.475794 4.551805 6.587132 13.653615 18 C 5.878887 4.697021 5.042468 6.827824 13.627448 19 C 5.858573 4.228433 4.604946 6.124832 12.875609 20 C 5.189947 3.492866 3.580417 5.033291 12.100937 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459936 7.970563 6.814775 2.304412 7.769063 24 C 8.869257 8.021123 7.003899 1.338563 6.855551 25 C 10.291815 9.329585 8.367543 2.436251 5.384959 26 C 11.286635 10.495426 9.453220 3.715340 4.829049 27 C 12.605780 11.717618 10.720575 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213455 3.508884 30 C 10.799146 9.570962 8.760068 2.828938 4.829960 31 C 14.417881 13.252544 12.402490 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585632 14.010034 34 H 4.282512 4.214515 3.689687 5.763112 13.109423 35 H 6.717993 5.601588 6.056179 7.743469 14.279699 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177190 8.868225 7.660474 3.341390 7.707836 38 H 11.132844 10.555496 9.428065 4.074914 5.627907 39 H 13.403203 12.623067 11.578169 5.820033 3.487771 40 H 12.667372 11.238222 10.562431 4.851951 3.491562 41 H 10.205212 8.824009 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978242 3.228778 2.077004 4.574819 11.838733 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341056 3.969519 3.594573 2.565990 1.398191 17 C 4.840381 4.971831 4.736706 3.836324 2.398410 18 C 5.238058 5.729038 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526787 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819944 7.177292 5.635647 4.726992 5.827997 24 C 9.022444 7.606577 5.685373 4.788728 5.745951 25 C 10.386092 9.031817 7.004751 6.157928 7.020546 26 C 11.494247 9.999745 8.124568 7.291089 8.226965 27 C 12.760316 11.322587 9.360001 8.550768 9.422818 28 C 13.024842 11.762092 9.617983 8.834738 9.577038 29 C 12.064693 10.958503 8.698873 7.932127 8.569139 30 C 10.721301 9.588314 7.357757 6.558977 7.239128 31 C 14.398511 13.170077 10.990350 10.229286 10.930839 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487361 3.741656 3.832503 2.795765 2.180895 35 H 6.034954 6.692167 6.194105 5.448940 3.885063 36 H 5.947651 5.248844 2.897710 2.194042 2.665968 37 H 9.645525 7.894566 6.547235 5.672515 6.789790 38 H 11.467273 9.835008 8.168926 7.337270 8.364294 39 H 13.628220 12.107530 10.241296 9.438122 10.353628 40 H 12.455460 11.499241 9.150824 8.426984 8.943110 41 H 10.016156 9.045467 6.721317 5.948175 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969519 4.258900 2.988590 22 C 4.475057 5.641383 6.060763 5.465135 4.278794 23 C 6.407979 7.592690 8.190929 7.761131 6.643896 24 C 6.518125 7.594730 7.960632 7.363568 6.287379 25 C 7.821833 8.807588 9.052852 8.396686 7.400255 26 C 8.936857 9.957309 10.296955 9.712503 8.709219 27 C 10.162064 11.118643 11.366831 10.739304 9.793538 28 C 10.404183 11.260088 11.336792 10.614735 9.749953 29 C 9.470545 10.263778 10.225163 9.429960 8.605570 30 C 8.146456 8.998036 9.027806 8.249652 7.355558 31 C 11.763465 12.570731 12.585946 11.845125 11.033476 32 H 4.996508 5.235845 5.486081 5.386824 5.083812 33 H 4.296610 5.442756 6.347405 6.234897 5.235009 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840360 3.892216 2.682865 37 H 7.263816 8.453488 9.130962 8.773129 7.671970 38 H 8.977399 10.065950 10.544696 10.049596 9.003885 39 H 11.040481 12.020290 12.329413 11.745693 10.789650 40 H 9.890993 10.587154 10.407671 9.547446 8.813575 41 H 7.487246 8.271999 8.187381 7.333478 6.476628 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596980 7.810328 9.856892 10.014250 11.358257 33 H 4.651907 5.283627 6.628005 7.230447 8.675839 34 H 3.870696 4.582678 6.217573 6.558856 7.926766 35 H 6.001079 7.048106 9.122704 8.859004 9.887617 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776041 3.502005 5.234145 5.407105 6.721356 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747703 13.963594 12.959651 11.630609 33 H 9.529983 10.881031 11.436643 10.743295 9.373940 34 H 8.925894 10.206605 10.589888 9.770307 8.426573 35 H 11.126028 12.148569 12.065397 10.938649 9.797700 36 H 6.254016 7.325304 7.312780 6.220072 4.921224 37 H 2.886189 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317047 9.466562 9.573204 8.551183 7.264181 43 H 7.733749 8.983255 9.337798 8.524619 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855328 4.163681 0.000000 34 H 11.975975 5.215704 3.842615 0.000000 35 H 13.269971 6.135914 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818838 37 H 6.599717 10.698033 7.239583 6.963530 10.046339 38 H 4.577036 12.501045 9.261596 8.836107 11.402382 39 H 2.671658 14.634838 11.600090 11.016309 13.111436 40 H 2.674216 13.300099 11.371114 10.291478 11.063140 41 H 4.594840 10.879717 8.942914 7.882149 8.945364 42 H 10.896139 4.584381 3.830807 4.536830 6.142230 43 H 10.712055 5.131587 2.761811 4.514549 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110381 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492049 10.401435 8.886605 43 H 3.318041 6.064235 7.698134 9.807343 9.053712 41 42 43 41 H 0.000000 42 H 6.520788 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660053924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1975 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000848 0.000000086 0.000000298 2 9 -0.000001365 -0.000001465 0.000000695 3 9 -0.000001263 -0.000000030 -0.000000509 4 8 -0.000000080 -0.000000115 0.000000074 5 1 0.000000083 -0.000000373 0.000000360 6 7 -0.000001062 0.000000136 -0.000000609 7 7 -0.000001266 0.000000189 -0.000000785 8 7 -0.000000909 0.000000302 -0.000000630 9 7 0.000000445 0.000000193 0.000000028 10 7 0.000001907 0.000000585 0.000000404 11 6 -0.000001361 0.000000099 -0.000000749 12 6 -0.000000461 0.000000234 -0.000000515 13 6 -0.000000551 0.000000348 -0.000000609 14 6 -0.000000327 0.000000002 -0.000000169 15 6 -0.000000911 -0.000000406 -0.000000043 16 6 -0.000000887 -0.000000774 0.000000288 17 6 -0.000001358 -0.000001176 0.000000366 18 6 -0.000001774 -0.000001067 0.000000245 19 6 -0.000001696 -0.000000783 -0.000000099 20 6 -0.000001343 -0.000000462 -0.000000342 21 6 -0.000000189 0.000000081 -0.000000160 22 6 0.000000296 0.000000100 0.000000099 23 6 0.000001267 0.000000223 0.000000370 24 6 0.000000984 0.000000211 0.000000233 25 6 0.000001148 0.000000315 0.000000280 26 6 0.000001707 0.000000371 0.000000458 27 6 0.000001880 0.000000436 0.000000499 28 6 0.000001550 0.000000451 0.000000359 29 6 0.000001041 0.000000392 0.000000137 30 6 0.000000829 0.000000317 0.000000131 31 6 0.000001787 0.000000502 0.000000315 32 1 -0.000001795 0.000000028 -0.000000856 33 1 -0.000000178 0.000000292 -0.000000340 34 1 -0.000000600 -0.000000778 0.000000453 35 1 -0.000002057 -0.000001443 0.000000321 36 1 -0.000000463 0.000000090 -0.000000302 37 1 0.000001649 0.000000254 0.000000538 38 1 0.000001960 0.000000430 0.000000581 39 1 0.000002313 0.000000538 0.000000599 40 1 0.000000767 0.000000349 0.000000037 41 1 0.000000425 0.000000226 0.000000001 42 1 -0.000000809 0.000000448 -0.000000799 43 1 -0.000000183 0.000000644 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 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 0.000000019 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 43 DE= 9.55D-12 DEPred=-4.26D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00105 0.00273 0.00397 0.00421 0.00664 Eigenvalues --- 0.01179 0.01512 0.01545 0.01707 0.01797 Eigenvalues --- 0.01831 0.01859 0.01906 0.02045 0.02074 Eigenvalues --- 0.02075 0.02107 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02192 0.02210 0.02216 0.02244 Eigenvalues --- 0.02337 0.02428 0.02454 0.02501 0.02527 Eigenvalues --- 0.02606 0.04249 0.04632 0.04769 0.05397 Eigenvalues --- 0.05545 0.06359 0.06583 0.07131 0.07391 Eigenvalues --- 0.07529 0.08421 0.09373 0.11848 0.12663 Eigenvalues --- 0.15088 0.15714 0.15827 0.15924 0.15966 Eigenvalues --- 0.15998 0.16005 0.16007 0.16032 0.16146 Eigenvalues --- 0.16216 0.16445 0.18832 0.21199 0.22034 Eigenvalues --- 0.22638 0.22993 0.23090 0.23654 0.23703 Eigenvalues --- 0.23893 0.24199 0.24680 0.24793 0.24965 Eigenvalues --- 0.25042 0.25214 0.25606 0.25867 0.26463 Eigenvalues --- 0.27575 0.28628 0.32064 0.33439 0.34341 Eigenvalues --- 0.34369 0.34838 0.34972 0.35230 0.35325 Eigenvalues --- 0.35366 0.35392 0.35446 0.35554 0.35807 Eigenvalues --- 0.35845 0.35982 0.36350 0.37034 0.40125 Eigenvalues --- 0.40432 0.40903 0.41350 0.41899 0.42497 Eigenvalues --- 0.43210 0.44296 0.44964 0.45610 0.45848 Eigenvalues --- 0.46500 0.46633 0.46772 0.47322 0.48699 Eigenvalues --- 0.49468 0.50456 0.51659 0.52390 0.52520 Eigenvalues --- 0.53794 0.54496 0.55133 0.56628 0.57330 Eigenvalues --- 0.60176 0.65989 1.27043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.87140489D-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= 1.05218379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003036 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 0.00001 0.00001 1.78222 D21 -0.33312 0.00000 0.00000 0.00001 0.00001 -0.33311 D22 -2.41201 0.00000 0.00000 0.00001 0.00001 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31164 D24 2.85621 0.00000 0.00000 0.00000 0.00000 2.85622 D25 0.77732 -0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00004 -0.00004 -3.08792 D80 0.05419 -0.00000 0.00000 -0.00004 -0.00004 0.05415 D81 0.06450 -0.00000 0.00000 -0.00004 -0.00004 0.06445 D82 -3.07662 -0.00000 0.00000 -0.00004 -0.00004 -3.07666 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.241126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487273 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796883 5.734398 4.989642 6 7 0 5.148895 6.094993 1.614896 7 7 0 4.904316 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889753 7.722704 8.747285 10 7 0 -0.115174 9.158099 15.936213 11 6 0 5.141982 7.441121 1.432334 12 6 0 4.893851 5.982668 2.904666 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407850 9.498252 2.323079 19 6 0 1.253122 10.183135 3.174632 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579158 7.838787 6.473705 22 6 0 2.214461 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705923 6.897850 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110460 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910864 0.474996 33 1 0 4.805656 5.068017 3.472742 34 1 0 1.178596 6.308523 3.205835 35 1 0 -0.319277 9.997017 1.682669 36 1 0 2.596138 8.916408 6.601154 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181482 5.359938 11.990838 39 1 0 0.549057 6.204888 14.203617 40 1 0 0.635315 10.238401 12.701909 41 1 0 1.270406 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015483 6.929221 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823711 5.659064 5.607467 4.195885 4.770212 7 N 6.501587 5.408296 3.607148 4.006568 4.650314 8 N 5.300190 5.475174 3.704109 2.859797 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555869 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847928 4.596920 5.172721 12 C 5.556668 5.620057 4.973685 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392891 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495987 6.070923 4.893696 4.867575 25 C 3.989952 9.716610 7.075313 6.352774 6.303235 26 C 4.677055 10.781458 8.429563 7.296398 7.211762 27 C 6.055453 11.955287 9.444493 8.636676 8.544941 28 C 6.760644 12.169629 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991288 6.892864 7.019039 6.992274 31 C 8.184573 13.476602 10.543410 10.553626 10.473622 32 H 8.297049 5.787349 5.420708 5.614281 6.128198 33 H 4.994116 6.004478 5.570102 2.733113 3.434787 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811812 8.814653 7.138488 7.038159 39 H 6.741424 12.805431 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951847 6.591663 6.598620 42 H 4.929375 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369193 15 C 4.484232 3.304214 2.948238 4.633136 12.044124 16 C 4.466329 3.853283 3.562977 5.554143 12.879474 17 C 5.175830 4.475803 4.551806 6.587119 13.653590 18 C 5.878878 4.697023 5.042464 6.827813 13.627424 19 C 5.858561 4.228430 4.604940 6.124825 12.875592 20 C 5.189937 3.492862 3.580411 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495441 9.453239 3.715342 4.829049 27 C 12.605798 11.717631 10.720593 4.856420 3.506366 28 C 13.013795 11.901026 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585640 14.010048 34 H 4.282517 4.214528 3.689692 5.763099 13.109403 35 H 6.717983 5.601590 6.056176 7.743456 14.279670 36 H 6.272139 4.752645 4.177035 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132872 10.555520 9.428094 4.074917 5.627906 39 H 13.403226 12.623086 11.578193 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228777 2.077004 4.574830 11.838749 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770040 2.560717 1.564291 0.000000 16 C 4.341062 3.969516 3.594575 2.565990 1.398191 17 C 4.840385 4.971826 4.736708 3.836324 2.398409 18 C 5.238055 5.729030 5.117692 4.364875 2.800600 19 C 5.067295 5.565224 4.441377 3.859027 2.422322 20 C 4.526779 4.649192 3.162140 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494262 9.999766 8.124588 7.291091 8.226952 27 C 12.760329 11.322607 9.360020 8.550769 9.422804 28 C 13.024846 11.762103 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239125 31 C 14.398514 13.170087 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487373 3.741658 3.832506 2.795765 2.180895 35 H 6.034950 6.692158 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894579 6.547243 5.672514 6.789783 38 H 11.467297 9.835040 8.168957 7.337276 8.364277 39 H 13.628239 12.107556 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943108 41 H 10.016141 9.045456 6.721299 5.948171 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960617 7.363560 6.287374 25 C 7.821818 8.807569 9.052834 8.396675 7.400249 26 C 8.936829 9.957273 10.296922 9.712482 8.709208 27 C 10.162037 11.118607 11.366797 10.739282 9.793526 28 C 10.404165 11.260065 11.336770 10.614721 9.749944 29 C 9.470538 10.263770 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763446 12.570707 12.585922 11.845109 11.033466 32 H 4.996516 5.235852 5.486080 5.386815 5.083805 33 H 4.296602 5.442746 6.347393 6.234886 5.235000 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065904 10.544654 10.049570 9.003873 39 H 11.040447 12.020245 12.329370 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547447 8.813573 41 H 7.487254 8.272012 8.187395 7.333487 6.476632 42 H 4.065054 5.019993 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628019 7.230459 8.675852 34 H 3.870692 4.582669 6.217558 6.558840 7.926749 35 H 6.001076 7.048098 9.122688 8.858988 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234160 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498073 13.747714 13.963596 12.959644 11.630601 33 H 9.530008 10.881054 11.436656 10.743298 9.373942 34 H 8.925864 10.206576 10.589869 9.770300 8.426569 35 H 11.125989 12.148528 12.065371 10.938641 9.797697 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317068 9.466580 9.573210 8.551175 7.264172 43 H 7.733783 8.983286 9.337813 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975956 5.215719 3.842610 0.000000 35 H 13.269943 6.135913 7.332417 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239597 6.963513 10.046323 38 H 4.577035 12.501067 9.261632 8.836068 11.402331 39 H 2.671658 14.634855 11.600120 11.016273 13.111384 40 H 2.674216 13.300084 11.371110 10.291478 11.063145 41 H 4.594839 10.879701 8.942905 7.882157 8.945381 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712071 5.131587 2.761815 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492083 10.401461 8.886587 43 H 3.318042 6.064250 7.698184 9.807384 9.053699 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662885048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000043 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 365 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1937 67. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000854 0.000000178 0.000000326 2 9 -0.000001389 -0.000001478 0.000000650 3 9 -0.000001346 -0.000000120 -0.000000644 4 8 0.000000104 -0.000000051 0.000000045 5 1 -0.000000055 -0.000000357 0.000000345 6 7 -0.000000845 0.000000136 -0.000000593 7 7 -0.000001385 0.000000171 -0.000000837 8 7 -0.000000648 0.000000209 -0.000000642 9 7 0.000000459 0.000000146 0.000000042 10 7 0.000001945 0.000000565 0.000000351 11 6 -0.000001434 0.000000148 -0.000000773 12 6 -0.000000736 0.000000282 -0.000000431 13 6 -0.000000575 0.000000367 -0.000000523 14 6 -0.000000470 0.000000005 -0.000000179 15 6 -0.000000785 -0.000000522 0.000000064 16 6 -0.000000931 -0.000000755 0.000000251 17 6 -0.000001333 -0.000001029 0.000000421 18 6 -0.000001715 -0.000001241 0.000000152 19 6 -0.000001792 -0.000000749 -0.000000137 20 6 -0.000001219 -0.000000334 -0.000000095 21 6 -0.000000184 0.000000029 -0.000000192 22 6 0.000000331 0.000000121 0.000000057 23 6 0.000001233 0.000000215 0.000000365 24 6 0.000000889 0.000000248 0.000000327 25 6 0.000001203 0.000000331 0.000000241 26 6 0.000001716 0.000000433 0.000000400 27 6 0.000001918 0.000000533 0.000000471 28 6 0.000001585 0.000000419 0.000000264 29 6 0.000000995 0.000000337 0.000000203 30 6 0.000000849 0.000000216 0.000000091 31 6 0.000001708 0.000000559 0.000000454 32 1 -0.000001769 0.000000027 -0.000000905 33 1 -0.000000183 0.000000283 -0.000000348 34 1 -0.000000625 -0.000000810 0.000000423 35 1 -0.000002096 -0.000001418 0.000000333 36 1 -0.000000468 0.000000084 -0.000000279 37 1 0.000001661 0.000000240 0.000000574 38 1 0.000001996 0.000000384 0.000000541 39 1 0.000002319 0.000000526 0.000000634 40 1 0.000000751 0.000000355 0.000000045 41 1 0.000000411 0.000000238 -0.000000026 42 1 -0.000000773 0.000000478 -0.000000805 43 1 -0.000000167 0.000000602 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000028 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 44 DE= -8.64D-12 DEPred=-5.24D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00396 0.00443 0.00681 Eigenvalues --- 0.01180 0.01514 0.01542 0.01707 0.01794 Eigenvalues --- 0.01824 0.01845 0.01940 0.02049 0.02073 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02190 0.02211 0.02216 0.02243 Eigenvalues --- 0.02330 0.02429 0.02453 0.02503 0.02527 Eigenvalues --- 0.02612 0.04249 0.04664 0.04772 0.05417 Eigenvalues --- 0.05547 0.06378 0.06589 0.07089 0.07382 Eigenvalues --- 0.07538 0.08420 0.09382 0.11817 0.12657 Eigenvalues --- 0.15053 0.15720 0.15825 0.15925 0.15970 Eigenvalues --- 0.15998 0.16005 0.16007 0.16036 0.16149 Eigenvalues --- 0.16230 0.16456 0.18847 0.21167 0.22034 Eigenvalues --- 0.22638 0.22983 0.23083 0.23692 0.23747 Eigenvalues --- 0.23888 0.24236 0.24694 0.24792 0.24986 Eigenvalues --- 0.25047 0.25215 0.25628 0.25869 0.26478 Eigenvalues --- 0.27588 0.28642 0.32076 0.33447 0.34341 Eigenvalues --- 0.34357 0.34846 0.34972 0.35233 0.35326 Eigenvalues --- 0.35367 0.35390 0.35447 0.35555 0.35808 Eigenvalues --- 0.35854 0.35980 0.36440 0.37094 0.40153 Eigenvalues --- 0.40464 0.41006 0.41364 0.41917 0.42498 Eigenvalues --- 0.43210 0.44325 0.44992 0.45621 0.45967 Eigenvalues --- 0.46510 0.46643 0.46787 0.47340 0.48748 Eigenvalues --- 0.49493 0.50482 0.51668 0.52433 0.52623 Eigenvalues --- 0.53804 0.54470 0.55172 0.56642 0.57255 Eigenvalues --- 0.60169 0.65969 1.27051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.03360268D-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= 8.96055067D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003975 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 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2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 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1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 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0.00006 0.06451 D82 -3.07666 0.00000 0.00000 0.00006 0.00006 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.457814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198773 5.352532 7.722976 2 9 0 -0.353010 7.413174 1.487238 3 9 0 2.966463 10.152440 4.811434 4 8 0 2.742682 5.923942 5.048033 5 1 0 1.796855 5.734410 4.989634 6 7 0 5.148901 6.094969 1.614915 7 7 0 4.904321 8.154299 2.517149 8 7 0 4.749818 7.200352 3.460391 9 7 0 1.889741 7.722707 8.747283 10 7 0 -0.115150 9.158088 15.936226 11 6 0 5.141993 7.441097 1.432347 12 6 0 4.893847 5.982651 2.904683 13 6 0 4.426355 7.547101 4.820152 14 6 0 2.929918 7.315457 5.138502 15 6 0 2.021643 8.094503 4.130965 16 6 0 1.198409 7.391235 3.246297 17 6 0 0.432562 8.101844 2.334542 18 6 0 0.407872 9.498276 2.323058 19 6 0 1.253139 10.183152 3.174622 20 6 0 2.054956 9.486352 4.035988 21 6 0 2.579140 7.838791 6.473702 22 6 0 2.214442 7.117887 7.595908 23 6 0 1.759236 5.500524 9.343258 24 6 0 1.640885 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061523 6.428832 12.130137 27 6 0 0.705998 6.897849 13.384434 28 6 0 0.550906 8.274385 13.592694 29 6 0 0.755625 9.173217 12.537139 30 6 0 1.110397 8.693787 11.287465 31 6 0 0.183586 8.762081 14.885462 32 1 0 5.323340 7.910836 0.475009 33 1 0 4.805644 5.068002 3.472762 34 1 0 1.178596 6.308540 3.205812 35 1 0 -0.319245 9.997047 1.682642 36 1 0 2.596123 8.916411 6.601153 37 1 0 1.599204 4.618044 9.947928 38 1 0 1.181604 5.359945 11.990865 39 1 0 0.549186 6.204890 14.203649 40 1 0 0.635209 10.238389 12.701892 41 1 0 1.270292 9.380667 10.464040 42 1 0 4.681289 8.595156 4.962327 43 1 0 5.015461 6.929209 5.502414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045727 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823699 5.659062 5.607480 4.195883 4.770214 7 N 6.501578 5.408282 3.607160 4.006563 4.650311 8 N 5.300179 5.475170 3.704118 2.859795 3.634221 9 N 2.600469 7.604867 4.749089 4.200895 4.252280 10 N 9.343124 14.555911 11.586461 11.712372 11.627777 11 C 7.252355 5.495348 4.847941 4.596916 5.172719 12 C 5.556655 5.620058 4.973695 3.037253 3.741658 13 C 4.266690 5.828258 2.986495 2.349751 3.198257 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522425 3.618354 2.364493 2.464192 2.521484 16 C 5.019731 2.345564 3.633169 2.789978 2.478393 17 C 6.301860 1.345108 4.093970 4.176474 3.809928 18 C 7.039434 2.371748 3.628544 5.064847 4.817321 19 C 6.701988 3.619359 2.369721 4.885619 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800300 2.875087 2.392890 2.691254 22 C 1.769991 6.632862 4.186567 2.862902 2.980110 23 C 1.685351 8.356845 6.605691 4.426670 4.360064 24 C 2.559463 8.496015 6.070921 4.893695 4.867580 25 C 3.989951 9.716642 7.075311 6.352773 6.303239 26 C 4.677053 10.781518 8.429559 7.296397 7.211776 27 C 6.055451 11.955347 9.444490 8.636676 8.544953 28 C 6.760642 12.169668 9.299061 9.129058 9.056296 29 C 6.313199 11.243982 8.095258 8.401958 8.359090 30 C 5.005410 9.991295 6.892868 7.019039 6.992268 31 C 8.184571 13.476642 10.543412 10.553626 10.473626 32 H 8.297039 5.787333 5.420723 5.614275 6.128194 33 H 4.994101 6.004486 5.570111 2.733116 3.434795 34 H 4.728581 2.553337 4.533217 2.447050 1.973294 35 H 8.024810 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091735 2.206357 3.374690 3.655264 37 H 2.418547 9.121796 7.673494 5.198258 5.086258 38 H 4.387433 10.811890 8.814645 7.138486 7.038181 39 H 6.741422 12.805507 10.470916 9.418899 9.310000 40 H 7.148842 11.607191 8.228090 9.035345 9.006341 41 H 4.959978 9.332155 5.951856 6.591662 6.598604 42 H 4.929369 6.230369 2.321321 3.301655 4.062582 43 H 3.917976 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934590 6.033583 0.000000 10 N 15.562547 14.362253 13.533185 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522503 12 C 1.319534 2.205980 1.346236 6.796207 14.317631 13 C 3.592255 2.429190 1.440074 4.678420 12.115595 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633144 12.044138 16 C 4.466329 3.853272 3.562973 5.554158 12.879499 17 C 5.175834 4.475793 4.551804 6.587137 13.653624 18 C 5.878887 4.697020 5.042467 6.827829 13.627458 19 C 5.858574 4.228434 4.604946 6.124835 12.875616 20 C 5.189949 3.492867 3.580418 5.033293 12.100941 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851539 1.340486 8.896646 23 C 8.459933 7.970561 6.814772 2.304412 7.769062 24 C 8.869255 8.021122 7.003896 1.338563 6.855551 25 C 10.291813 9.329584 8.367540 2.436251 5.384959 26 C 11.286629 10.495421 9.453214 3.715340 4.829049 27 C 12.605775 11.717614 10.720570 4.856419 3.506367 28 C 13.013785 11.901023 11.020343 5.057156 2.591660 29 C 12.168461 10.892661 10.111040 4.213455 3.508884 30 C 10.799147 9.570964 8.760069 2.828939 4.829960 31 C 14.417879 13.252543 12.402488 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585630 14.010030 34 H 4.282510 4.214512 3.689684 5.763115 13.109429 35 H 6.717992 5.601586 6.056178 7.743475 14.279711 36 H 6.272143 4.752650 4.177038 2.555344 9.723836 37 H 9.177187 8.868223 7.660472 3.341390 7.707835 38 H 11.132836 10.555488 9.428056 4.074914 5.627907 39 H 13.403196 12.623061 11.578162 5.820032 3.487771 40 H 12.667375 11.238227 10.562434 4.851952 3.491562 41 H 10.205215 8.824014 8.118619 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989544 43 H 3.978242 3.228778 2.077004 4.574816 11.838728 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341054 3.969517 3.594572 2.565990 1.398191 17 C 4.840380 4.971830 4.736706 3.836324 2.398410 18 C 5.238058 5.729038 5.117691 4.364875 2.800600 19 C 5.067305 5.565234 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421695 22 C 6.831142 5.520467 3.575137 2.567058 3.605105 23 C 8.819942 7.177289 5.635645 4.726992 5.828000 24 C 9.022442 7.606575 5.685370 4.788728 5.745953 25 C 10.386090 9.031814 7.004749 6.157928 7.020549 26 C 11.494243 9.999739 8.124562 7.291088 8.226970 27 C 12.760312 11.322581 9.359996 8.550767 9.422823 28 C 13.024841 11.762090 9.617980 8.834738 9.577042 29 C 12.064695 10.958503 8.698874 7.932128 8.569141 30 C 10.721303 9.588314 7.357758 6.558978 7.239130 31 C 14.398510 13.170074 10.990347 10.229286 10.930842 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487358 3.741654 3.832502 2.795765 2.180895 35 H 6.034952 6.692166 6.194105 5.448940 3.885063 36 H 5.947652 5.248845 2.897711 2.194042 2.665968 37 H 9.645523 7.894563 6.547232 5.672514 6.789792 38 H 11.467265 9.834999 8.168916 7.337269 8.364299 39 H 13.628214 12.107522 10.241288 9.438121 10.353633 40 H 12.455464 11.499243 9.150828 8.426986 8.943111 41 H 10.016161 9.045470 6.721322 5.948177 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831171 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538767 4.670079 4.969521 4.258901 2.988591 22 C 4.475060 5.641387 6.060767 5.465137 4.278796 23 C 6.407984 7.592696 8.190935 7.761134 6.643898 24 C 6.518130 7.594736 7.960638 7.363573 6.287382 25 C 7.821838 8.807595 9.052859 8.396691 7.400258 26 C 8.936866 9.957321 10.296967 9.712511 8.709223 27 C 10.162073 11.118655 11.366843 10.739313 9.793542 28 C 10.404189 11.260096 11.336801 10.614741 9.749956 29 C 9.470547 10.263781 10.225167 9.429963 8.605573 30 C 8.146458 8.998038 9.027809 8.249655 7.355560 31 C 11.763471 12.570740 12.585955 11.845132 11.033480 32 H 4.996507 5.235843 5.486080 5.386824 5.083814 33 H 4.296609 5.442756 6.347404 6.234897 5.235010 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840362 3.892217 2.682865 37 H 7.263820 8.453494 9.130968 8.773133 7.671973 38 H 8.977410 10.065965 10.544711 10.049606 9.003890 39 H 11.040492 12.020305 12.329428 11.745703 10.789655 40 H 9.890994 10.587154 10.407672 9.547447 8.813576 41 H 7.487244 8.271996 8.187379 7.333477 6.476628 42 H 4.065050 5.019989 5.103279 4.179693 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856890 10.014249 11.358256 33 H 4.651906 5.283624 6.628001 7.230444 8.675835 34 H 3.870697 4.582681 6.217578 6.558860 7.926771 35 H 6.001080 7.048110 9.122710 8.859012 9.887626 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207807 4.844869 2.713530 2.746423 2.166888 39 H 8.157354 6.875236 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915338 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108002 5.916492 7.110848 43 H 2.776040 3.502003 5.234140 5.407100 6.721351 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498057 13.747700 13.963594 12.959653 11.630611 33 H 9.529976 10.881024 11.436639 10.743294 9.373939 34 H 8.925903 10.206614 10.589894 9.770309 8.426575 35 H 11.126042 12.148584 12.065408 10.938654 9.797703 36 H 6.254016 7.325303 7.312780 6.220073 4.921226 37 H 2.886189 4.219585 5.268024 5.307093 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317040 9.466556 9.573202 8.551185 7.264184 43 H 7.733738 8.983245 9.337793 8.524619 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855324 4.163681 0.000000 34 H 11.975981 5.215702 3.842614 0.000000 35 H 13.269982 6.135913 7.332428 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509847 5.818840 37 H 6.599716 10.698031 7.239578 6.963535 10.046346 38 H 4.577036 12.501038 9.261586 8.836119 11.402400 39 H 2.671658 14.634833 11.600081 11.016320 13.111454 40 H 2.674216 13.300103 11.371115 10.291478 11.063141 41 H 4.594840 10.879722 8.942917 7.882147 8.945362 42 H 10.896137 4.584381 3.830807 4.536829 6.142229 43 H 10.712050 5.131587 2.761811 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610470 2.213232 0.000000 39 H 8.327079 4.661735 2.451591 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110384 4.801784 4.301775 4.958854 2.479314 42 H 2.671492 7.083282 8.492039 10.401426 8.886610 43 H 3.318041 6.064230 7.698119 9.807330 9.053715 41 42 43 41 H 0.000000 42 H 6.520795 0.000000 43 H 6.682340 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659181676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000056 0.000032 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 365 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2899. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2646 614. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000840 0.000000083 0.000000303 2 9 -0.000001363 -0.000001466 0.000000692 3 9 -0.000001266 -0.000000036 -0.000000506 4 8 -0.000000080 -0.000000116 0.000000060 5 1 0.000000079 -0.000000375 0.000000365 6 7 -0.000001086 0.000000141 -0.000000641 7 7 -0.000001254 0.000000174 -0.000000781 8 7 -0.000000936 0.000000309 -0.000000636 9 7 0.000000446 0.000000200 0.000000011 10 7 0.000001906 0.000000584 0.000000401 11 6 -0.000001352 0.000000099 -0.000000748 12 6 -0.000000426 0.000000250 -0.000000492 13 6 -0.000000568 0.000000338 -0.000000607 14 6 -0.000000317 0.000000026 -0.000000176 15 6 -0.000000904 -0.000000436 -0.000000016 16 6 -0.000000883 -0.000000761 0.000000281 17 6 -0.000001354 -0.000001177 0.000000362 18 6 -0.000001769 -0.000001064 0.000000258 19 6 -0.000001699 -0.000000790 -0.000000099 20 6 -0.000001341 -0.000000450 -0.000000358 21 6 -0.000000189 0.000000087 -0.000000197 22 6 0.000000288 0.000000091 0.000000142 23 6 0.000001285 0.000000225 0.000000346 24 6 0.000000990 0.000000202 0.000000262 25 6 0.000001139 0.000000329 0.000000271 26 6 0.000001709 0.000000366 0.000000452 27 6 0.000001870 0.000000443 0.000000509 28 6 0.000001553 0.000000440 0.000000352 29 6 0.000001047 0.000000398 0.000000145 30 6 0.000000832 0.000000304 0.000000120 31 6 0.000001784 0.000000507 0.000000327 32 1 -0.000001797 0.000000025 -0.000000858 33 1 -0.000000180 0.000000289 -0.000000335 34 1 -0.000000604 -0.000000780 0.000000460 35 1 -0.000002061 -0.000001446 0.000000324 36 1 -0.000000466 0.000000098 -0.000000299 37 1 0.000001644 0.000000251 0.000000534 38 1 0.000001954 0.000000431 0.000000584 39 1 0.000002311 0.000000538 0.000000597 40 1 0.000000769 0.000000349 0.000000038 41 1 0.000000429 0.000000228 0.000000002 42 1 -0.000000803 0.000000448 -0.000000799 43 1 -0.000000179 0.000000642 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000025 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 45 DE= 2.14D-11 DEPred=-7.46D-12 R=-2.87D+00 Trust test=-2.87D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00109 0.00273 0.00399 0.00412 0.00660 Eigenvalues --- 0.01176 0.01510 0.01544 0.01707 0.01797 Eigenvalues --- 0.01832 0.01853 0.01906 0.02046 0.02074 Eigenvalues --- 0.02075 0.02109 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02193 0.02211 0.02216 0.02248 Eigenvalues --- 0.02345 0.02430 0.02454 0.02501 0.02527 Eigenvalues --- 0.02608 0.04249 0.04640 0.04770 0.05400 Eigenvalues --- 0.05545 0.06360 0.06584 0.07125 0.07382 Eigenvalues --- 0.07528 0.08421 0.09367 0.11853 0.12664 Eigenvalues --- 0.15088 0.15711 0.15821 0.15926 0.15964 Eigenvalues --- 0.15998 0.16005 0.16007 0.16031 0.16150 Eigenvalues --- 0.16210 0.16439 0.18812 0.21181 0.22035 Eigenvalues --- 0.22641 0.22995 0.23092 0.23639 0.23703 Eigenvalues --- 0.23887 0.24198 0.24685 0.24794 0.24960 Eigenvalues --- 0.25041 0.25224 0.25632 0.25869 0.26456 Eigenvalues --- 0.27579 0.28630 0.32067 0.33450 0.34334 Eigenvalues --- 0.34376 0.34839 0.34973 0.35232 0.35325 Eigenvalues --- 0.35366 0.35393 0.35446 0.35556 0.35809 Eigenvalues --- 0.35845 0.35987 0.36318 0.37035 0.40129 Eigenvalues --- 0.40435 0.40904 0.41348 0.41911 0.42498 Eigenvalues --- 0.43220 0.44279 0.44956 0.45613 0.45814 Eigenvalues --- 0.46508 0.46635 0.46770 0.47318 0.48714 Eigenvalues --- 0.49472 0.50476 0.51654 0.52389 0.52532 Eigenvalues --- 0.53808 0.54496 0.55105 0.56617 0.57310 Eigenvalues --- 0.60194 0.66008 1.27039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.30030421D-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= 1.08526140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004113 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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0.00000 -0.00006 -0.00006 0.06445 D82 -3.07661 -0.00000 0.00000 -0.00006 -0.00006 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-9.858166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722982 2 9 0 -0.353032 7.413142 1.487274 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742709 5.923937 5.048038 5 1 0 1.796884 5.734397 4.989643 6 7 0 5.148894 6.094994 1.614895 7 7 0 4.904317 8.154319 2.517140 8 7 0 4.749822 7.200368 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141982 7.441123 1.432333 12 6 0 4.893850 5.982669 2.904664 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929935 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391217 3.246317 17 6 0 0.432547 8.101819 2.334567 18 6 0 0.407850 9.498251 2.323079 19 6 0 1.253122 10.183135 3.174632 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214462 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343262 24 6 0 1.640895 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061452 6.428830 12.130119 27 6 0 0.705921 6.897850 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755684 9.173225 12.537147 30 6 0 1.110462 8.693792 11.287476 31 6 0 0.183567 8.762090 14.885451 32 1 0 5.323321 7.910867 0.474996 33 1 0 4.805654 5.068018 3.472740 34 1 0 1.178597 6.308522 3.205836 35 1 0 -0.319277 9.997016 1.682668 36 1 0 2.596139 8.916408 6.601155 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181478 5.359938 11.990838 39 1 0 0.549053 6.204888 14.203616 40 1 0 0.635318 10.238402 12.701910 41 1 0 1.270410 9.380674 10.464063 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015483 6.929221 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823712 5.659062 5.607466 4.195886 4.770212 7 N 6.501588 5.408297 3.607147 4.006569 4.650315 8 N 5.300190 5.475174 3.704108 2.859797 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847927 4.596921 5.172722 12 C 5.556669 5.620055 4.973684 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356818 6.605692 4.426671 4.360059 24 C 2.559463 8.495987 6.070923 4.893696 4.867575 25 C 3.989952 9.716609 7.075313 6.352774 6.303235 26 C 4.677055 10.781456 8.429564 7.296398 7.211762 27 C 6.055453 11.955285 9.444493 8.636676 8.544940 28 C 6.760644 12.169628 9.299060 9.129058 9.056292 29 C 6.313200 11.243969 8.095253 8.401958 8.359095 30 C 5.005411 9.991288 6.892864 7.019039 6.992274 31 C 8.184573 13.476600 10.543410 10.553626 10.473621 32 H 8.297050 5.787350 5.420707 5.614282 6.128198 33 H 4.994117 6.004475 5.570101 2.733113 3.434786 34 H 4.728566 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198258 5.086251 38 H 4.387435 10.811809 8.814654 7.138488 7.038159 39 H 6.741424 12.805428 10.470921 9.418900 9.309981 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917992 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562557 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484231 3.304214 2.948237 4.633136 12.044124 16 C 4.466328 3.853284 3.562976 5.554142 12.879473 17 C 5.175829 4.475803 4.551805 6.587119 13.653589 18 C 5.878875 4.697023 5.042463 6.827813 13.627423 19 C 5.858559 4.228429 4.604939 6.124825 12.875592 20 C 5.189935 3.492862 3.580410 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459948 7.970571 6.814785 2.304412 7.769064 24 C 8.869266 8.021129 7.003907 1.338563 6.855551 25 C 10.291824 9.329590 8.367551 2.436251 5.384959 26 C 11.286654 10.495441 9.453240 3.715342 4.829049 27 C 12.605799 11.717631 10.720594 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585640 14.010049 34 H 4.282516 4.214530 3.689692 5.763099 13.109402 35 H 6.717980 5.601589 6.056175 7.743457 14.279670 36 H 6.272138 4.752645 4.177034 2.555344 9.723834 37 H 9.177203 8.868233 7.660484 3.341391 7.707840 38 H 11.132874 10.555522 9.428096 4.074918 5.627906 39 H 13.403228 12.623087 11.578194 5.820034 3.487771 40 H 12.667363 11.238206 10.562419 4.851949 3.491562 41 H 10.205200 8.823990 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176847 3.770039 2.560717 1.564291 0.000000 16 C 4.341062 3.969514 3.594575 2.565990 1.398191 17 C 4.840385 4.971824 4.736707 3.836324 2.398409 18 C 5.238054 5.729027 5.117691 4.364875 2.800600 19 C 5.067294 5.565222 4.441376 3.859027 2.422322 20 C 4.526778 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641231 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177305 5.635656 4.726993 5.827991 24 C 9.022450 7.606588 5.685381 4.788728 5.745944 25 C 10.386097 9.031828 7.004760 6.157928 7.020538 26 C 11.494263 9.999768 8.124590 7.291091 8.226952 27 C 12.760330 11.322608 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239125 31 C 14.398515 13.170088 10.990358 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846973 3.368095 4.164556 34 H 4.487374 3.741656 3.832506 2.795765 2.180895 35 H 6.034949 6.692156 6.194104 5.448941 3.885063 36 H 5.947646 5.248842 2.897709 2.194042 2.665967 37 H 9.645535 7.894580 6.547244 5.672514 6.789783 38 H 11.467299 9.835042 8.168959 7.337276 8.364277 39 H 13.628241 12.107558 10.241323 9.438125 10.353610 40 H 12.455446 11.499234 9.150812 8.426980 8.943109 41 H 10.016140 9.045455 6.721299 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988590 22 C 4.475048 5.641374 6.060756 5.465131 4.278792 23 C 6.407965 7.592674 8.190915 7.761123 6.643892 24 C 6.518111 7.594713 7.960617 7.363560 6.287374 25 C 7.821817 8.807568 9.052834 8.396675 7.400249 26 C 8.936828 9.957272 10.296921 9.712482 8.709208 27 C 10.162036 11.118606 11.366796 10.739282 9.793526 28 C 10.404164 11.260064 11.336770 10.614721 9.749944 29 C 9.470538 10.263770 10.225156 9.429956 8.605566 30 C 8.146452 8.998032 9.027803 8.249651 7.355557 31 C 11.763445 12.570706 12.585922 11.845109 11.033466 32 H 4.996517 5.235852 5.486079 5.386813 5.083804 33 H 4.296599 5.442744 6.347391 6.234884 5.234998 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840360 3.892217 2.682865 37 H 7.263801 8.453471 9.130948 8.773121 7.671966 38 H 8.977362 10.065902 10.544652 10.049570 9.003873 39 H 11.040446 12.020243 12.329369 11.745665 10.789635 40 H 9.890994 10.587157 10.407675 9.547448 8.813574 41 H 7.487255 8.272013 8.187396 7.333488 6.476632 42 H 4.065054 5.019993 5.103280 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014254 11.358261 33 H 4.651907 5.283633 6.628020 7.230460 8.675853 34 H 3.870692 4.582668 6.217557 6.558840 7.926748 35 H 6.001076 7.048098 9.122688 8.858988 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502015 5.234161 5.407120 6.721373 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747715 13.963596 12.959643 11.630601 33 H 9.530009 10.881056 11.436657 10.743299 9.373942 34 H 8.925863 10.206575 10.589869 9.770299 8.426569 35 H 11.125988 12.148527 12.065371 10.938642 9.797698 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466581 9.573210 8.551175 7.264171 43 H 7.733784 8.983288 9.337815 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855343 4.163681 0.000000 34 H 11.975955 5.215720 3.842608 0.000000 35 H 13.269943 6.135911 7.332414 4.262471 0.000000 36 H 8.629826 6.780741 5.429461 4.509843 5.818838 37 H 6.599721 10.698042 7.239598 6.963513 10.046323 38 H 4.577035 12.501068 9.261634 8.836067 11.402329 39 H 2.671658 14.634856 11.600122 11.016271 13.111383 40 H 2.674216 13.300083 11.371110 10.291478 11.063146 41 H 4.594839 10.879700 8.942905 7.882158 8.945383 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712072 5.131586 2.761816 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083291 8.492084 10.401462 8.886586 43 H 3.318042 6.064251 7.698186 9.807386 9.053699 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663101111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000058 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1772 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000849 0.000000191 0.000000342 2 9 -0.000001391 -0.000001483 0.000000635 3 9 -0.000001362 -0.000000142 -0.000000664 4 8 0.000000133 -0.000000050 0.000000029 5 1 -0.000000073 -0.000000351 0.000000348 6 7 -0.000000817 0.000000134 -0.000000606 7 7 -0.000001404 0.000000160 -0.000000853 8 7 -0.000000608 0.000000188 -0.000000651 9 7 0.000000468 0.000000137 0.000000030 10 7 0.000001951 0.000000563 0.000000345 11 6 -0.000001441 0.000000170 -0.000000776 12 6 -0.000000772 0.000000297 -0.000000401 13 6 -0.000000594 0.000000362 -0.000000498 14 6 -0.000000496 0.000000035 -0.000000187 15 6 -0.000000752 -0.000000568 0.000000104 16 6 -0.000000937 -0.000000738 0.000000237 17 6 -0.000001331 -0.000001003 0.000000434 18 6 -0.000001704 -0.000001273 0.000000143 19 6 -0.000001807 -0.000000737 -0.000000137 20 6 -0.000001196 -0.000000307 -0.000000071 21 6 -0.000000184 0.000000015 -0.000000219 22 6 0.000000332 0.000000133 0.000000071 23 6 0.000001234 0.000000217 0.000000347 24 6 0.000000863 0.000000247 0.000000366 25 6 0.000001212 0.000000341 0.000000231 26 6 0.000001721 0.000000439 0.000000380 27 6 0.000001919 0.000000559 0.000000477 28 6 0.000001594 0.000000406 0.000000242 29 6 0.000000986 0.000000333 0.000000223 30 6 0.000000856 0.000000186 0.000000077 31 6 0.000001694 0.000000569 0.000000478 32 1 -0.000001765 0.000000024 -0.000000915 33 1 -0.000000185 0.000000282 -0.000000344 34 1 -0.000000632 -0.000000815 0.000000425 35 1 -0.000002106 -0.000001417 0.000000335 36 1 -0.000000471 0.000000086 -0.000000274 37 1 0.000001664 0.000000236 0.000000578 38 1 0.000002000 0.000000378 0.000000536 39 1 0.000002320 0.000000524 0.000000638 40 1 0.000000749 0.000000354 0.000000047 41 1 0.000000409 0.000000241 -0.000000031 42 1 -0.000000762 0.000000483 -0.000000807 43 1 -0.000000164 0.000000595 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000037 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 46 DE= 1.82D-12 DEPred=-9.86D-12 R=-1.85D-01 Trust test=-1.85D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00266 0.00397 0.00442 0.00682 Eigenvalues --- 0.01178 0.01514 0.01540 0.01706 0.01793 Eigenvalues --- 0.01822 0.01843 0.01945 0.02053 0.02073 Eigenvalues --- 0.02075 0.02100 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02191 0.02211 0.02217 0.02246 Eigenvalues --- 0.02336 0.02431 0.02453 0.02504 0.02528 Eigenvalues --- 0.02616 0.04249 0.04676 0.04775 0.05425 Eigenvalues --- 0.05548 0.06381 0.06591 0.07077 0.07371 Eigenvalues --- 0.07541 0.08420 0.09381 0.11802 0.12657 Eigenvalues --- 0.15046 0.15717 0.15822 0.15926 0.15971 Eigenvalues --- 0.15998 0.16005 0.16007 0.16036 0.16153 Eigenvalues --- 0.16232 0.16452 0.18835 0.21143 0.22034 Eigenvalues --- 0.22639 0.22982 0.23083 0.23694 0.23756 Eigenvalues --- 0.23882 0.24241 0.24706 0.24794 0.24987 Eigenvalues --- 0.25049 0.25223 0.25654 0.25872 0.26475 Eigenvalues --- 0.27594 0.28644 0.32085 0.33455 0.34340 Eigenvalues --- 0.34355 0.34849 0.34973 0.35234 0.35326 Eigenvalues --- 0.35367 0.35391 0.35447 0.35557 0.35810 Eigenvalues --- 0.35857 0.35982 0.36439 0.37109 0.40157 Eigenvalues --- 0.40474 0.41031 0.41362 0.41933 0.42499 Eigenvalues --- 0.43213 0.44314 0.44994 0.45628 0.45962 Eigenvalues --- 0.46518 0.46647 0.46791 0.47338 0.48771 Eigenvalues --- 0.49505 0.50520 0.51665 0.52440 0.52666 Eigenvalues --- 0.53821 0.54461 0.55145 0.56623 0.57218 Eigenvalues --- 0.60179 0.65971 1.27045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.68482483D-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: 0.51825 0.48175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001944 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 -0.00000 2.61306 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 -0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 -0.00000 0.00000 0.00000 1.92534 A13 2.21659 0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 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0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 -0.00000 0.00000 -0.00000 2.00062 D42 -1.08220 -0.00000 -0.00000 0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 -0.00000 0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 -0.00000 0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 -0.00000 0.00000 0.09542 D46 -3.03485 0.00000 0.00000 -0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00001 -0.00000 0.00001 -1.95770 D48 1.19520 0.00000 0.00000 -0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00001 -0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 -0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 -0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 -0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 -0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 -0.00000 0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 -0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08792 0.00000 0.00003 0.00000 0.00003 -3.08789 D80 0.05415 0.00000 0.00003 0.00000 0.00003 0.05418 D81 0.06445 0.00000 0.00003 -0.00000 0.00003 0.06448 D82 -3.07667 0.00000 0.00003 -0.00000 0.00003 -3.07664 D83 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D85 0.00235 -0.00000 0.00000 -0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 -0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 -0.00000 0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 -0.00000 0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.617991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722979 2 9 0 -0.353023 7.413158 1.487259 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742697 5.923940 5.048035 5 1 0 1.796871 5.734403 4.989638 6 7 0 5.148898 6.094981 1.614905 7 7 0 4.904317 8.154309 2.517143 8 7 0 4.749821 7.200360 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141986 7.441109 1.432339 12 6 0 4.893851 5.982660 2.904674 13 6 0 4.426363 7.547105 4.820147 14 6 0 2.929928 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432553 8.101832 2.334557 18 6 0 0.407859 9.498264 2.323072 19 6 0 1.253129 10.183144 3.174630 20 6 0 2.054953 9.486346 4.035991 21 6 0 2.579151 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061486 6.428831 12.130127 27 6 0 0.705957 6.897849 13.384423 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755655 9.173221 12.537143 30 6 0 1.110431 8.693789 11.287470 31 6 0 0.183575 8.762086 14.885456 32 1 0 5.323328 7.910850 0.475001 33 1 0 4.805653 5.068010 3.472752 34 1 0 1.178596 6.308531 3.205825 35 1 0 -0.319265 9.997032 1.682660 36 1 0 2.596133 8.916410 6.601154 37 1 0 1.599214 4.618042 9.947930 38 1 0 1.181538 5.359941 11.990850 39 1 0 0.549116 6.204889 14.203631 40 1 0 0.635265 10.238396 12.701900 41 1 0 1.270353 9.380671 10.464051 42 1 0 4.681293 8.595161 4.962322 43 1 0 5.015474 6.929215 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045717 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439248 4.573700 0.966396 0.000000 6 N 6.823706 5.659065 5.607473 4.195884 4.770213 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604854 4.749090 4.200895 4.252278 10 N 9.343125 14.555885 11.586459 11.712372 11.627775 11 C 7.252361 5.495355 4.847934 4.596917 5.172719 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266695 5.828260 2.986493 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019723 2.345564 3.633169 2.789978 2.478391 17 C 6.301851 1.345108 4.093970 4.176475 3.809926 18 C 7.039426 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980109 23 C 1.685351 8.356829 6.605692 4.426671 4.360061 24 C 2.559463 8.495998 6.070922 4.893696 4.867577 25 C 3.989952 9.716622 7.075312 6.352774 6.303237 26 C 4.677054 10.781483 8.429561 7.296398 7.211768 27 C 6.055452 11.955312 9.444492 8.636676 8.544946 28 C 6.760643 12.169644 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359092 30 C 5.005410 9.991289 6.892866 7.019039 6.992271 31 C 8.184572 13.476617 10.543411 10.553626 10.473623 32 H 8.297044 5.787342 5.420715 5.614277 6.128195 33 H 4.994110 6.004485 5.570107 2.733116 3.434792 34 H 4.728573 2.553337 4.533217 2.447051 1.973291 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121779 7.673495 5.198258 5.086254 38 H 4.387434 10.811846 8.814649 7.138487 7.038169 39 H 6.741423 12.805463 10.470918 9.418900 9.309990 40 H 7.148842 11.607190 8.228085 9.035345 9.006345 41 H 4.959978 9.332163 5.951851 6.591663 6.598612 42 H 4.929373 6.230372 2.321318 3.301655 4.062582 43 H 3.917985 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554148 12.879484 17 C 5.175834 4.475798 4.551806 6.587125 13.653603 18 C 5.878885 4.697022 5.042467 6.827818 13.627436 19 C 5.858569 4.228432 4.604944 6.124828 12.875600 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459941 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291819 9.329587 8.367546 2.436251 5.384959 26 C 11.286643 10.495432 9.453228 3.715341 4.829049 27 C 12.605788 11.717623 10.720583 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168460 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252545 12.402494 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689690 5.763106 13.109413 35 H 6.717991 5.601589 6.056179 7.743462 14.279684 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660479 3.341391 7.707838 38 H 11.132856 10.555506 9.428077 4.074916 5.627906 39 H 13.403213 12.623075 11.578179 5.820033 3.487771 40 H 12.667369 11.238216 10.562426 4.851950 3.491562 41 H 10.205207 8.824002 8.118608 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574824 11.838741 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971831 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726992 5.827994 24 C 9.022446 7.606582 5.685376 4.788728 5.745947 25 C 10.386094 9.031822 7.004755 6.157928 7.020542 26 C 11.494254 9.999754 8.124577 7.291090 8.226959 27 C 12.760321 11.322596 9.360009 8.550768 9.422812 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064691 10.958504 8.698872 7.932126 8.569137 30 C 10.721299 9.588314 7.357755 6.558976 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741658 3.832505 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894572 6.547238 5.672515 6.789787 38 H 11.467283 9.835022 8.168939 7.337272 8.364287 39 H 13.628228 12.107541 10.241307 9.438123 10.353620 40 H 12.455455 11.499239 9.150820 8.426983 8.943108 41 H 10.016150 9.045463 6.721310 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969518 4.258899 2.988590 22 C 4.475053 5.641379 6.060759 5.465132 4.278793 23 C 6.407973 7.592683 8.190922 7.761127 6.643894 24 C 6.518119 7.594722 7.960624 7.363564 6.287377 25 C 7.821826 8.807579 9.052843 8.396680 7.400252 26 C 8.936845 9.957293 10.296940 9.712493 8.709214 27 C 10.162052 11.118627 11.366815 10.739294 9.793533 28 C 10.404174 11.260077 11.336781 10.614727 9.749949 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998032 9.027802 8.249650 7.355557 31 C 11.763456 12.570719 12.585934 11.845117 11.033471 32 H 4.996511 5.235848 5.486081 5.386821 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263809 8.453480 9.130955 8.773125 7.671968 38 H 8.977384 10.065930 10.544677 10.049585 9.003880 39 H 11.040466 12.020270 12.329394 11.745681 10.789643 40 H 9.890992 10.587153 10.407669 9.547444 8.813573 41 H 7.487248 8.272002 8.187384 7.333480 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014252 11.358259 33 H 4.651907 5.283629 6.628011 7.230453 8.675845 34 H 3.870694 4.582673 6.217566 6.558848 7.926758 35 H 6.001077 7.048101 9.122696 8.858996 9.887606 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108008 5.916498 7.110854 43 H 2.776042 3.502010 5.234151 5.407111 6.721363 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498066 13.747708 13.963595 12.959648 11.630606 33 H 9.529993 10.881041 11.436649 10.743297 9.373941 34 H 8.925881 10.206592 10.589879 9.770303 8.426570 35 H 11.126010 12.148550 12.065383 10.938643 9.797696 36 H 6.254018 7.325305 7.312779 6.220070 4.921223 37 H 2.886190 4.219587 5.268027 5.307096 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317056 9.466570 9.573207 8.551181 7.264178 43 H 7.733763 8.983268 9.337805 8.524619 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215711 3.842615 0.000000 35 H 13.269956 6.135915 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963522 10.046331 38 H 4.577036 12.501054 9.261611 8.836090 11.402359 39 H 2.671658 14.634845 11.600102 11.016293 13.111412 40 H 2.674216 13.300093 11.371113 10.291476 11.063138 41 H 4.594840 10.879711 8.942911 7.882151 8.945368 42 H 10.896142 4.584380 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543069 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492063 10.401446 8.886598 43 H 3.318042 6.064242 7.698155 9.807360 9.053708 41 42 43 41 H 0.000000 42 H 6.520779 0.000000 43 H 6.682326 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661344080 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000028 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2685 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3030 2923. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000858 0.000000122 0.000000299 2 9 -0.000001373 -0.000001462 0.000000689 3 9 -0.000001280 -0.000000046 -0.000000554 4 8 -0.000000005 -0.000000088 0.000000078 5 1 0.000000022 -0.000000371 0.000000349 6 7 -0.000000960 0.000000160 -0.000000609 7 7 -0.000001316 0.000000164 -0.000000780 8 7 -0.000000799 0.000000305 -0.000000619 9 7 0.000000445 0.000000193 0.000000048 10 7 0.000001921 0.000000577 0.000000381 11 6 -0.000001397 0.000000085 -0.000000767 12 6 -0.000000592 0.000000251 -0.000000489 13 6 -0.000000528 0.000000364 -0.000000608 14 6 -0.000000382 -0.000000010 -0.000000173 15 6 -0.000000887 -0.000000429 -0.000000041 16 6 -0.000000901 -0.000000776 0.000000287 17 6 -0.000001348 -0.000001130 0.000000387 18 6 -0.000001751 -0.000001120 0.000000206 19 6 -0.000001735 -0.000000789 -0.000000124 20 6 -0.000001315 -0.000000429 -0.000000238 21 6 -0.000000184 0.000000066 -0.000000150 22 6 0.000000313 0.000000094 0.000000061 23 6 0.000001243 0.000000203 0.000000387 24 6 0.000000957 0.000000225 0.000000231 25 6 0.000001170 0.000000320 0.000000276 26 6 0.000001697 0.000000386 0.000000471 27 6 0.000001893 0.000000489 0.000000482 28 6 0.000001555 0.000000448 0.000000348 29 6 0.000001026 0.000000350 0.000000170 30 6 0.000000837 0.000000313 0.000000128 31 6 0.000001769 0.000000509 0.000000329 32 1 -0.000001785 0.000000029 -0.000000870 33 1 -0.000000179 0.000000278 -0.000000344 34 1 -0.000000605 -0.000000785 0.000000433 35 1 -0.000002066 -0.000001431 0.000000326 36 1 -0.000000463 0.000000084 -0.000000294 37 1 0.000001654 0.000000251 0.000000558 38 1 0.000001975 0.000000408 0.000000558 39 1 0.000002314 0.000000533 0.000000606 40 1 0.000000764 0.000000351 0.000000038 41 1 0.000000423 0.000000227 -0.000000011 42 1 -0.000000804 0.000000455 -0.000000797 43 1 -0.000000180 0.000000627 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 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 47 DE= -4.50D-11 DEPred=-7.62D-12 R= 5.91D+00 Trust test= 5.91D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00268 0.00400 0.00416 0.00657 Eigenvalues --- 0.01173 0.01513 0.01545 0.01707 0.01797 Eigenvalues --- 0.01833 0.01862 0.01908 0.02047 0.02074 Eigenvalues --- 0.02075 0.02112 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02194 0.02211 0.02216 0.02251 Eigenvalues --- 0.02344 0.02431 0.02455 0.02503 0.02527 Eigenvalues --- 0.02611 0.04246 0.04648 0.04771 0.05406 Eigenvalues --- 0.05546 0.06354 0.06585 0.07118 0.07369 Eigenvalues --- 0.07529 0.08422 0.09372 0.11859 0.12667 Eigenvalues --- 0.15094 0.15710 0.15824 0.15928 0.15967 Eigenvalues --- 0.15998 0.16005 0.16007 0.16032 0.16155 Eigenvalues --- 0.16218 0.16440 0.18830 0.21184 0.22035 Eigenvalues --- 0.22641 0.22994 0.23100 0.23675 0.23716 Eigenvalues --- 0.23879 0.24212 0.24698 0.24793 0.24964 Eigenvalues --- 0.25041 0.25229 0.25656 0.25872 0.26460 Eigenvalues --- 0.27591 0.28630 0.32101 0.33486 0.34343 Eigenvalues --- 0.34392 0.34841 0.34973 0.35233 0.35325 Eigenvalues --- 0.35367 0.35393 0.35447 0.35557 0.35810 Eigenvalues --- 0.35847 0.35990 0.36345 0.37057 0.40131 Eigenvalues --- 0.40441 0.40893 0.41344 0.41914 0.42498 Eigenvalues --- 0.43224 0.44283 0.44975 0.45636 0.45852 Eigenvalues --- 0.46510 0.46641 0.46776 0.47335 0.48746 Eigenvalues --- 0.49476 0.50515 0.51649 0.52388 0.52567 Eigenvalues --- 0.53829 0.54496 0.55103 0.56608 0.57289 Eigenvalues --- 0.60217 0.66078 1.27038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.28303645D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.91614646D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001672 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09542 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00002 -0.00002 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05415 D81 0.06448 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.441345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198796 5.352529 7.722981 2 9 0 -0.353031 7.413145 1.487271 3 9 0 2.966461 10.152437 4.811428 4 8 0 2.742707 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989641 6 7 0 5.148897 6.094991 1.614898 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200366 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158098 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893852 5.982667 2.904667 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432547 8.101821 2.334565 18 6 0 0.407850 9.498253 2.323079 19 6 0 1.253121 10.183136 3.174633 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759251 5.500522 9.343261 24 6 0 1.640893 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061457 6.428830 12.130120 27 6 0 0.705926 6.897849 13.384415 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755680 9.173225 12.537147 30 6 0 1.110458 8.693792 11.287475 31 6 0 0.183569 8.762089 14.885452 32 1 0 5.323322 7.910862 0.474996 33 1 0 4.805658 5.068016 3.472744 34 1 0 1.178597 6.308523 3.205834 35 1 0 -0.319277 9.997019 1.682669 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599223 4.618042 9.947931 38 1 0 1.181486 5.359938 11.990839 39 1 0 0.549061 6.204888 14.203618 40 1 0 0.635311 10.238401 12.701909 41 1 0 1.270403 9.380674 10.464061 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823710 5.659065 5.607468 4.195885 4.770212 7 N 6.501587 5.408295 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704109 2.859796 3.634221 9 N 2.600468 7.604847 4.749090 4.200895 4.252278 10 N 9.343126 14.555871 11.586458 11.712372 11.627774 11 C 7.252365 5.495359 4.847929 4.596919 5.172720 12 C 5.556667 5.620059 4.973686 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701980 3.619359 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392891 2.691255 22 C 1.769991 6.632848 4.186569 2.862903 2.980108 23 C 1.685351 8.356820 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716611 7.075312 6.352774 6.303236 26 C 4.677055 10.781460 8.429563 7.296398 7.211763 27 C 6.055453 11.955289 9.444493 8.636676 8.544942 28 C 6.760643 12.169631 9.299060 9.129059 9.056293 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005410 9.991289 6.892864 7.019040 6.992274 31 C 8.184573 13.476603 10.543410 10.553626 10.473622 32 H 8.297048 5.787348 5.420710 5.614280 6.128196 33 H 4.994115 6.004481 5.570103 2.733114 3.434789 34 H 4.728568 2.553336 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811814 8.814653 7.138488 7.038160 39 H 6.741424 12.805433 10.470920 9.418900 9.309983 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951848 6.591663 6.598620 42 H 4.929375 6.230374 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304213 2.948238 4.633136 12.044125 16 C 4.466330 3.853282 3.562977 5.554143 12.879475 17 C 5.175833 4.475802 4.551807 6.587119 13.653591 18 C 5.878881 4.697024 5.042466 6.827812 13.627424 19 C 5.858564 4.228431 4.604941 6.124824 12.875592 20 C 5.189939 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329589 8.367550 2.436251 5.384959 26 C 11.286652 10.495440 9.453238 3.715342 4.829049 27 C 12.605796 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760064 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282517 4.214527 3.689692 5.763100 13.109404 35 H 6.717986 5.601591 6.056178 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132870 10.555519 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667364 11.238208 10.562420 4.851949 3.491562 41 H 10.205201 8.823992 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238057 5.729032 5.117692 4.364875 2.800600 19 C 5.067298 5.565226 4.441377 3.859027 2.422322 20 C 4.526781 4.649194 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685380 4.788729 5.745944 25 C 10.386096 9.031826 7.004759 6.157928 7.020538 26 C 11.494261 9.999765 8.124587 7.291091 8.226952 27 C 12.760328 11.322606 9.360019 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239125 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164559 34 H 4.487372 3.741659 3.832506 2.795766 2.180895 35 H 6.034953 6.692161 6.194105 5.448940 3.885063 36 H 5.947647 5.248843 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547243 5.672515 6.789783 38 H 11.467296 9.835038 8.168956 7.337275 8.364278 39 H 13.628238 12.107554 10.241320 9.438125 10.353612 40 H 12.455448 11.499234 9.150812 8.426980 8.943109 41 H 10.016142 9.045456 6.721300 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278792 23 C 6.407966 7.592675 8.190915 7.761122 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821818 8.807569 9.052834 8.396675 7.400249 26 C 8.936830 9.957275 10.296923 9.712482 8.709208 27 C 10.162038 11.118608 11.366798 10.739282 9.793526 28 C 10.404166 11.260066 11.336770 10.614720 9.749944 29 C 9.470539 10.263770 10.225156 9.429954 8.605566 30 C 8.146452 8.998032 9.027802 8.249649 7.355556 31 C 11.763447 12.570708 12.585923 11.845109 11.033466 32 H 4.996515 5.235851 5.486081 5.386817 5.083806 33 H 4.296604 5.442749 6.347397 6.234889 5.235002 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263803 8.453472 9.130948 8.773120 7.671966 38 H 8.977365 10.065905 10.544655 10.049570 9.003873 39 H 11.040449 12.020247 12.329371 11.745666 10.789636 40 H 9.890994 10.587157 10.407673 9.547446 8.813573 41 H 7.487254 8.272011 8.187394 7.333486 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217559 6.558841 7.926750 35 H 6.001076 7.048097 9.122688 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747713 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436655 10.743298 9.373941 34 H 8.925866 10.206578 10.589871 9.770301 8.426570 35 H 11.125989 12.148528 12.065371 10.938641 9.797696 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317067 9.466580 9.573209 8.551176 7.264172 43 H 7.733781 8.983284 9.337812 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855340 4.163681 0.000000 34 H 11.975957 5.215717 3.842612 0.000000 35 H 13.269943 6.135915 7.332421 4.262470 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963515 10.046323 38 H 4.577035 12.501066 9.261629 8.836070 11.402332 39 H 2.671658 14.634854 11.600118 11.016274 13.111385 40 H 2.674216 13.300085 11.371110 10.291479 11.063143 41 H 4.594840 10.879702 8.942905 7.882157 8.945379 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712069 5.131587 2.761814 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543066 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492081 10.401460 8.886588 43 H 3.318042 6.064249 7.698181 9.807382 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662632520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2946 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2452 2227. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000857 0.000000155 0.000000302 2 9 -0.000001387 -0.000001474 0.000000666 3 9 -0.000001326 -0.000000094 -0.000000613 4 8 0.000000051 -0.000000064 0.000000056 5 1 -0.000000018 -0.000000364 0.000000349 6 7 -0.000000898 0.000000125 -0.000000575 7 7 -0.000001354 0.000000187 -0.000000817 8 7 -0.000000715 0.000000230 -0.000000642 9 7 0.000000448 0.000000150 0.000000061 10 7 0.000001933 0.000000573 0.000000369 11 6 -0.000001419 0.000000135 -0.000000771 12 6 -0.000000669 0.000000256 -0.000000460 13 6 -0.000000555 0.000000372 -0.000000547 14 6 -0.000000434 -0.000000022 -0.000000166 15 6 -0.000000826 -0.000000461 0.000000021 16 6 -0.000000922 -0.000000771 0.000000264 17 6 -0.000001337 -0.000001069 0.000000404 18 6 -0.000001736 -0.000001197 0.000000171 19 6 -0.000001760 -0.000000756 -0.000000124 20 6 -0.000001250 -0.000000376 -0.000000147 21 6 -0.000000185 0.000000044 -0.000000167 22 6 0.000000328 0.000000114 0.000000044 23 6 0.000001237 0.000000219 0.000000386 24 6 0.000000926 0.000000250 0.000000287 25 6 0.000001186 0.000000317 0.000000252 26 6 0.000001712 0.000000417 0.000000422 27 6 0.000001913 0.000000497 0.000000468 28 6 0.000001574 0.000000438 0.000000293 29 6 0.000001008 0.000000348 0.000000178 30 6 0.000000838 0.000000251 0.000000109 31 6 0.000001730 0.000000542 0.000000413 32 1 -0.000001776 0.000000029 -0.000000895 33 1 -0.000000179 0.000000295 -0.000000356 34 1 -0.000000615 -0.000000805 0.000000425 35 1 -0.000002084 -0.000001421 0.000000327 36 1 -0.000000466 0.000000082 -0.000000286 37 1 0.000001656 0.000000249 0.000000563 38 1 0.000001989 0.000000399 0.000000551 39 1 0.000002319 0.000000527 0.000000628 40 1 0.000000754 0.000000354 0.000000042 41 1 0.000000414 0.000000234 -0.000000020 42 1 -0.000000787 0.000000470 -0.000000803 43 1 -0.000000174 0.000000614 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000017 Search for a local minimum. Step number 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 48 DE= -5.91D-12 DEPred=-1.44D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00091 0.00267 0.00398 0.00432 0.00675 Eigenvalues --- 0.01176 0.01514 0.01542 0.01707 0.01795 Eigenvalues --- 0.01829 0.01846 0.01939 0.02051 0.02073 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02192 0.02211 0.02217 0.02249 Eigenvalues --- 0.02338 0.02431 0.02454 0.02504 0.02527 Eigenvalues --- 0.02618 0.04245 0.04665 0.04775 0.05422 Eigenvalues --- 0.05548 0.06375 0.06589 0.07083 0.07361 Eigenvalues --- 0.07538 0.08420 0.09377 0.11814 0.12663 Eigenvalues --- 0.15064 0.15715 0.15824 0.15925 0.15970 Eigenvalues --- 0.15998 0.16005 0.16007 0.16035 0.16157 Eigenvalues --- 0.16224 0.16436 0.18817 0.21177 0.22034 Eigenvalues --- 0.22642 0.22985 0.23084 0.23693 0.23738 Eigenvalues --- 0.23880 0.24231 0.24711 0.24795 0.24980 Eigenvalues --- 0.25045 0.25225 0.25672 0.25875 0.26473 Eigenvalues --- 0.27594 0.28636 0.32089 0.33464 0.34337 Eigenvalues --- 0.34357 0.34845 0.34973 0.35235 0.35327 Eigenvalues --- 0.35367 0.35392 0.35447 0.35558 0.35811 Eigenvalues --- 0.35856 0.35986 0.36395 0.37087 0.40151 Eigenvalues --- 0.40476 0.40977 0.41385 0.41922 0.42500 Eigenvalues --- 0.43207 0.44294 0.44992 0.45636 0.45926 Eigenvalues --- 0.46528 0.46648 0.46791 0.47337 0.48769 Eigenvalues --- 0.49497 0.50532 0.51666 0.52424 0.52635 Eigenvalues --- 0.53834 0.54460 0.55149 0.56596 0.57204 Eigenvalues --- 0.60189 0.65954 1.27040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.91351689D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.07049981D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002705 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 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2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 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1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 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0.00004 0.00004 0.06450 D82 -3.07666 0.00000 0.00000 0.00004 0.00004 -3.07662 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.446892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198780 5.352531 7.722977 2 9 0 -0.353017 7.413166 1.487248 3 9 0 2.966463 10.152439 4.811432 4 8 0 2.742690 5.923941 5.048033 5 1 0 1.796863 5.734407 4.989636 6 7 0 5.148900 6.094975 1.614910 7 7 0 4.904319 8.154304 2.517146 8 7 0 4.749820 7.200356 3.460388 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115157 9.158091 15.936222 11 6 0 5.141989 7.441103 1.432343 12 6 0 4.893850 5.982655 2.904679 13 6 0 4.426359 7.547103 4.820149 14 6 0 2.929923 7.315457 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391231 3.246302 17 6 0 0.432558 8.101838 2.334549 18 6 0 0.407865 9.498270 2.323066 19 6 0 1.253133 10.183148 3.174627 20 6 0 2.054954 9.486349 4.035990 21 6 0 2.579146 7.838790 6.473703 22 6 0 2.214448 7.117886 7.595909 23 6 0 1.759241 5.500523 9.343259 24 6 0 1.640887 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061503 6.428831 12.130131 27 6 0 0.705976 6.897849 13.384428 28 6 0 0.550902 8.274387 13.592691 29 6 0 0.755641 9.173219 12.537141 30 6 0 1.110415 8.693788 11.287468 31 6 0 0.183580 8.762083 14.885459 32 1 0 5.323333 7.910842 0.475004 33 1 0 4.805650 5.068006 3.472758 34 1 0 1.178596 6.308535 3.205818 35 1 0 -0.319256 9.997039 1.682652 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599209 4.618043 9.947929 38 1 0 1.181569 5.359943 11.990857 39 1 0 0.549149 6.204889 14.203639 40 1 0 0.635239 10.238393 12.701896 41 1 0 1.270324 9.380669 10.464046 42 1 0 4.681291 8.595159 4.962325 43 1 0 5.015468 6.929212 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823702 5.659065 5.607477 4.195883 4.770213 7 N 6.501581 5.408285 3.607157 4.006563 4.650311 8 N 5.300182 5.475172 3.704116 2.859795 3.634221 9 N 2.600468 7.604860 4.749089 4.200895 4.252279 10 N 9.343125 14.555898 11.586460 11.712372 11.627776 11 C 7.252358 5.495351 4.847938 4.596916 5.172719 12 C 5.556659 5.620060 4.973693 3.037253 3.741657 13 C 4.266693 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464192 2.521484 16 C 5.019727 2.345564 3.633169 2.789978 2.478392 17 C 6.301856 1.345108 4.093970 4.176474 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817320 19 C 6.701985 3.619359 2.369721 4.885619 4.835411 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632857 4.186568 2.862903 2.980109 23 C 1.685351 8.356837 6.605691 4.426671 4.360063 24 C 2.559463 8.496006 6.070922 4.893696 4.867578 25 C 3.989952 9.716632 7.075312 6.352773 6.303238 26 C 4.677054 10.781500 8.429560 7.296397 7.211772 27 C 6.055452 11.955329 9.444491 8.636676 8.544950 28 C 6.760642 12.169656 9.299060 9.129058 9.056295 29 C 6.313199 11.243978 8.095257 8.401958 8.359091 30 C 5.005410 9.991292 6.892867 7.019039 6.992270 31 C 8.184572 13.476630 10.543412 10.553626 10.473625 32 H 8.297041 5.787337 5.420720 5.614276 6.128194 33 H 4.994106 6.004487 5.570109 2.733117 3.434794 34 H 4.728577 2.553337 4.533217 2.447051 1.973292 35 H 8.024805 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091734 2.206358 3.374690 3.655265 37 H 2.418546 9.121787 7.673494 5.198258 5.086256 38 H 4.387433 10.811867 8.814647 7.138486 7.038175 39 H 6.741423 12.805484 10.470917 9.418900 9.309995 40 H 7.148842 11.607191 8.228087 9.035345 9.006343 41 H 4.959978 9.332159 5.951853 6.591663 6.598609 42 H 4.929371 6.230370 2.321320 3.301655 4.062582 43 H 3.917980 6.721336 3.881373 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362254 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317634 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484237 3.304211 2.948239 4.633141 12.044134 16 C 4.466330 3.853274 3.562975 5.554153 12.879491 17 C 5.175835 4.475795 4.551806 6.587131 13.653613 18 C 5.878887 4.697021 5.042468 6.827823 13.627446 19 C 5.858573 4.228433 4.604946 6.124831 12.875607 20 C 5.189947 3.492866 3.580417 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970564 6.814776 2.304412 7.769063 24 C 8.869258 8.021124 7.003899 1.338563 6.855551 25 C 10.291815 9.329586 8.367543 2.436251 5.384959 26 C 11.286636 10.495427 9.453221 3.715341 4.829049 27 C 12.605782 11.717619 10.720576 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213455 3.508884 30 C 10.799146 9.570961 8.760068 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010035 34 H 4.282512 4.214515 3.689687 5.763111 13.109421 35 H 6.717993 5.601588 6.056180 7.743468 14.279697 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868225 7.660475 3.341391 7.707836 38 H 11.132846 10.555497 9.428067 4.074915 5.627907 39 H 13.403204 12.623068 11.578171 5.820033 3.487771 40 H 12.667372 11.238221 10.562430 4.851951 3.491562 41 H 10.205211 8.824008 8.118613 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989547 43 H 3.978242 3.228778 2.077004 4.574820 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341056 3.969519 3.594573 2.565990 1.398191 17 C 4.840382 4.971831 4.736706 3.836324 2.398410 18 C 5.238058 5.729038 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526787 4.649200 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635648 4.726992 5.827997 24 C 9.022444 7.606578 5.685373 4.788728 5.745950 25 C 10.386092 9.031818 7.004752 6.157928 7.020546 26 C 11.494248 9.999746 8.124569 7.291089 8.226964 27 C 12.760317 11.322588 9.360003 8.550768 9.422817 28 C 13.024842 11.762093 9.617983 8.834738 9.577038 29 C 12.064693 10.958503 8.698873 7.932127 8.569139 30 C 10.721301 9.588314 7.357756 6.558977 7.239128 31 C 14.398512 13.170077 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487361 3.741656 3.832503 2.795765 2.180895 35 H 6.034954 6.692167 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665968 37 H 9.645525 7.894567 6.547235 5.672515 6.789789 38 H 11.467274 9.835010 8.168928 7.337271 8.364292 39 H 13.628221 12.107531 10.241298 9.438122 10.353626 40 H 12.455459 11.499241 9.150823 8.426984 8.943109 41 H 10.016155 9.045466 6.721316 5.948175 6.505889 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969519 4.258900 2.988590 22 C 4.475056 5.641383 6.060763 5.465134 4.278794 23 C 6.407978 7.592689 8.190928 7.761130 6.643896 24 C 6.518124 7.594729 7.960631 7.363568 6.287379 25 C 7.821832 8.807587 9.052850 8.396685 7.400254 26 C 8.936855 9.957306 10.296952 9.712501 8.709218 27 C 10.162062 11.118640 11.366829 10.739302 9.793537 28 C 10.404182 11.260086 11.336790 10.614734 9.749952 29 C 9.470544 10.263777 10.225162 9.429959 8.605570 30 C 8.146455 8.998035 9.027805 8.249652 7.355558 31 C 11.763463 12.570729 12.585944 11.845124 11.033475 32 H 4.996508 5.235845 5.486081 5.386823 5.083812 33 H 4.296610 5.442756 6.347405 6.234897 5.235009 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941423 4.852677 4.840360 3.892216 2.682864 37 H 7.263815 8.453487 9.130961 8.773128 7.671970 38 H 8.977396 10.065946 10.544693 10.049594 9.003884 39 H 11.040479 12.020287 12.329410 11.745691 10.789649 40 H 9.890993 10.587154 10.407670 9.547445 8.813574 41 H 7.487246 8.271999 8.187382 7.333478 6.476628 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675840 34 H 3.870696 4.582677 6.217572 6.558855 7.926765 35 H 6.001078 7.048105 9.122702 8.859003 9.887615 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776041 3.502006 5.234146 5.407106 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747704 13.963595 12.959651 11.630608 33 H 9.529984 10.881032 11.436644 10.743295 9.373940 34 H 8.925892 10.206603 10.589887 9.770306 8.426573 35 H 11.126025 12.148565 12.065395 10.938648 9.797699 36 H 6.254016 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317048 9.466563 9.573204 8.551183 7.264181 43 H 7.733751 8.983257 9.337799 8.524619 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975974 5.215705 3.842616 0.000000 35 H 13.269968 6.135915 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818838 37 H 6.599718 10.698033 7.239584 6.963528 10.046338 38 H 4.577036 12.501046 9.261598 8.836104 11.402378 39 H 2.671658 14.634839 11.600092 11.016306 13.111432 40 H 2.674216 13.300098 11.371114 10.291478 11.063140 41 H 4.594840 10.879716 8.942913 7.882150 8.945365 42 H 10.896139 4.584381 3.830807 4.536831 6.142230 43 H 10.712056 5.131587 2.761811 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332607 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492052 10.401437 8.886604 43 H 3.318041 6.064236 7.698138 9.807346 9.053711 41 42 43 41 H 0.000000 42 H 6.520787 0.000000 43 H 6.682332 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660229417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000038 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1714 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2012 760. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000850 0.000000088 0.000000297 2 9 -0.000001365 -0.000001464 0.000000695 3 9 -0.000001264 -0.000000030 -0.000000511 4 8 -0.000000075 -0.000000112 0.000000076 5 1 0.000000080 -0.000000371 0.000000359 6 7 -0.000001053 0.000000134 -0.000000601 7 7 -0.000001271 0.000000192 -0.000000787 8 7 -0.000000899 0.000000299 -0.000000630 9 7 0.000000444 0.000000190 0.000000032 10 7 0.000001908 0.000000584 0.000000403 11 6 -0.000001365 0.000000101 -0.000000749 12 6 -0.000000473 0.000000230 -0.000000517 13 6 -0.000000548 0.000000350 -0.000000610 14 6 -0.000000332 -0.000000003 -0.000000164 15 6 -0.000000911 -0.000000403 -0.000000046 16 6 -0.000000888 -0.000000775 0.000000288 17 6 -0.000001360 -0.000001173 0.000000366 18 6 -0.000001774 -0.000001073 0.000000241 19 6 -0.000001697 -0.000000782 -0.000000100 20 6 -0.000001340 -0.000000462 -0.000000333 21 6 -0.000000189 0.000000077 -0.000000156 22 6 0.000000298 0.000000103 0.000000092 23 6 0.000001263 0.000000224 0.000000375 24 6 0.000000981 0.000000214 0.000000231 25 6 0.000001151 0.000000313 0.000000281 26 6 0.000001707 0.000000374 0.000000455 27 6 0.000001883 0.000000437 0.000000497 28 6 0.000001550 0.000000453 0.000000357 29 6 0.000001039 0.000000389 0.000000137 30 6 0.000000830 0.000000316 0.000000131 31 6 0.000001785 0.000000504 0.000000318 32 1 -0.000001794 0.000000029 -0.000000858 33 1 -0.000000177 0.000000292 -0.000000342 34 1 -0.000000600 -0.000000779 0.000000451 35 1 -0.000002057 -0.000001442 0.000000321 36 1 -0.000000462 0.000000089 -0.000000302 37 1 0.000001650 0.000000254 0.000000540 38 1 0.000001962 0.000000428 0.000000580 39 1 0.000002313 0.000000537 0.000000601 40 1 0.000000766 0.000000349 0.000000037 41 1 0.000000424 0.000000226 0.000000000 42 1 -0.000000809 0.000000449 -0.000000799 43 1 -0.000000182 0.000000643 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000017 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 49 DE= 3.59D-11 DEPred=-3.45D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 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 --- 0.00104 0.00272 0.00399 0.00412 0.00662 Eigenvalues --- 0.01174 0.01511 0.01543 0.01707 0.01797 Eigenvalues --- 0.01833 0.01854 0.01915 0.02049 0.02074 Eigenvalues --- 0.02075 0.02109 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02193 0.02211 0.02216 0.02250 Eigenvalues --- 0.02347 0.02432 0.02455 0.02503 0.02527 Eigenvalues --- 0.02614 0.04241 0.04645 0.04775 0.05411 Eigenvalues --- 0.05546 0.06359 0.06585 0.07117 0.07361 Eigenvalues --- 0.07533 0.08421 0.09369 0.11827 0.12668 Eigenvalues --- 0.15094 0.15706 0.15826 0.15927 0.15966 Eigenvalues --- 0.15998 0.16005 0.16007 0.16030 0.16158 Eigenvalues --- 0.16211 0.16427 0.18807 0.21183 0.22035 Eigenvalues --- 0.22643 0.22994 0.23090 0.23663 0.23705 Eigenvalues --- 0.23879 0.24209 0.24705 0.24797 0.24964 Eigenvalues --- 0.25041 0.25233 0.25677 0.25874 0.26453 Eigenvalues --- 0.27596 0.28624 0.32090 0.33462 0.34332 Eigenvalues --- 0.34377 0.34841 0.34974 0.35234 0.35326 Eigenvalues --- 0.35367 0.35394 0.35447 0.35559 0.35812 Eigenvalues --- 0.35851 0.35990 0.36312 0.37050 0.40144 Eigenvalues --- 0.40455 0.40917 0.41359 0.41926 0.42500 Eigenvalues --- 0.43213 0.44249 0.44965 0.45637 0.45829 Eigenvalues --- 0.46523 0.46644 0.46780 0.47324 0.48756 Eigenvalues --- 0.49477 0.50537 0.51654 0.52396 0.52575 Eigenvalues --- 0.53840 0.54479 0.55097 0.56578 0.57242 Eigenvalues --- 0.60214 0.65979 1.27027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.42856810D-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= 1.04217299D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002720 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 0.00001 0.00001 1.78222 D21 -0.33312 0.00000 0.00000 0.00001 0.00001 -0.33311 D22 -2.41201 0.00000 0.00000 0.00001 0.00001 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31164 D24 2.85621 0.00000 0.00000 0.00000 0.00000 2.85622 D25 0.77732 -0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00004 -0.00004 -3.08791 D80 0.05419 -0.00000 0.00000 -0.00004 -0.00004 0.05415 D81 0.06450 -0.00000 0.00000 -0.00004 -0.00004 0.06446 D82 -3.07662 -0.00000 0.00000 -0.00004 -0.00004 -3.07666 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-4.168169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413145 1.487272 3 9 0 2.966461 10.152436 4.811429 4 8 0 2.742707 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989642 6 7 0 5.148895 6.094992 1.614897 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893851 5.982668 2.904666 13 6 0 4.426367 7.547109 4.820144 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407850 9.498253 2.323079 19 6 0 1.253122 10.183136 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838787 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061457 6.428830 12.130120 27 6 0 0.705925 6.897850 13.384415 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755680 9.173225 12.537147 30 6 0 1.110458 8.693791 11.287475 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910863 0.474997 33 1 0 4.805656 5.068016 3.472743 34 1 0 1.178596 6.308523 3.205834 35 1 0 -0.319276 9.997018 1.682668 36 1 0 2.596138 8.916408 6.601154 37 1 0 1.599223 4.618041 9.947931 38 1 0 1.181486 5.359938 11.990839 39 1 0 0.549061 6.204888 14.203618 40 1 0 0.635311 10.238401 12.701908 41 1 0 1.270403 9.380674 10.464061 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823711 5.659064 5.607467 4.195885 4.770212 7 N 6.501587 5.408296 3.607148 4.006568 4.650314 8 N 5.300189 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627773 11 C 7.252365 5.495359 4.847928 4.596920 5.172721 12 C 5.556667 5.620057 4.973685 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392891 2.691255 22 C 1.769991 6.632848 4.186569 2.862903 2.980108 23 C 1.685351 8.356820 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075313 6.352774 6.303235 26 C 4.677055 10.781460 8.429563 7.296398 7.211762 27 C 6.055453 11.955289 9.444493 8.636676 8.544941 28 C 6.760643 12.169630 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095254 8.401958 8.359094 30 C 5.005411 9.991288 6.892864 7.019039 6.992274 31 C 8.184573 13.476603 10.543411 10.553626 10.473622 32 H 8.297049 5.787349 5.420709 5.614280 6.128197 33 H 4.994115 6.004479 5.570102 2.733114 3.434788 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811814 8.814653 7.138488 7.038160 39 H 6.741424 12.805433 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006350 41 H 4.959978 9.332173 5.951848 6.591663 6.598619 42 H 4.929375 6.230373 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484232 3.304214 2.948238 4.633136 12.044124 16 C 4.466329 3.853283 3.562977 5.554143 12.879474 17 C 5.175831 4.475803 4.551806 6.587119 13.653591 18 C 5.878879 4.697023 5.042465 6.827813 13.627424 19 C 5.858562 4.228430 4.604940 6.124825 12.875593 20 C 5.189938 3.492862 3.580411 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286652 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570955 8.760064 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282517 4.214528 3.689692 5.763100 13.109404 35 H 6.717984 5.601590 6.056177 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555519 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667364 11.238208 10.562420 4.851949 3.491562 41 H 10.205201 8.823992 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770040 2.560717 1.564291 0.000000 16 C 4.341062 3.969516 3.594575 2.565990 1.398191 17 C 4.840385 4.971827 4.736708 3.836324 2.398409 18 C 5.238056 5.729030 5.117692 4.364875 2.800600 19 C 5.067296 5.565225 4.441377 3.859027 2.422322 20 C 4.526780 4.649192 3.162140 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999765 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360019 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357752 6.558975 7.239125 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487373 3.741658 3.832506 2.795765 2.180895 35 H 6.034951 6.692159 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467296 9.835039 8.168956 7.337275 8.364278 39 H 13.628239 12.107555 10.241320 9.438125 10.353612 40 H 12.455448 11.499234 9.150812 8.426980 8.943108 41 H 10.016142 9.045456 6.721300 5.948171 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960617 7.363560 6.287374 25 C 7.821818 8.807569 9.052835 8.396675 7.400249 26 C 8.936830 9.957275 10.296923 9.712483 8.709209 27 C 10.162038 11.118608 11.366798 10.739283 9.793527 28 C 10.404166 11.260066 11.336771 10.614721 9.749945 29 C 9.470538 10.263770 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763447 12.570708 12.585923 11.845110 11.033467 32 H 4.996516 5.235851 5.486080 5.386816 5.083805 33 H 4.296602 5.442747 6.347394 6.234887 5.235000 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977365 10.065905 10.544655 10.049571 9.003873 39 H 11.040448 12.020246 12.329371 11.745666 10.789636 40 H 9.890994 10.587157 10.407673 9.547447 8.813573 41 H 7.487254 8.272011 8.187394 7.333487 6.476631 42 H 4.065054 5.019993 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217558 6.558841 7.926750 35 H 6.001076 7.048098 9.122688 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108011 5.916501 7.110857 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530007 10.881053 11.436656 10.743298 9.373941 34 H 8.925865 10.206577 10.589870 9.770300 8.426569 35 H 11.125990 12.148529 12.065371 10.938641 9.797696 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317067 9.466580 9.573210 8.551176 7.264172 43 H 7.733781 8.983285 9.337813 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975956 5.215719 3.842611 0.000000 35 H 13.269943 6.135913 7.332418 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046323 38 H 4.577035 12.501066 9.261630 8.836070 11.402332 39 H 2.671658 14.634854 11.600119 11.016274 13.111386 40 H 2.674216 13.300085 11.371110 10.291478 11.063144 41 H 4.594840 10.879702 8.942906 7.882157 8.945380 42 H 10.896144 4.584379 3.830807 4.536834 6.142231 43 H 10.712070 5.131587 2.761815 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543066 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492081 10.401460 8.886588 43 H 3.318042 6.064249 7.698182 9.807382 9.053700 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682314 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662777792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000039 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2993 860. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000855 0.000000172 0.000000321 2 9 -0.000001388 -0.000001477 0.000000655 3 9 -0.000001339 -0.000000112 -0.000000636 4 8 0.000000089 -0.000000055 0.000000051 5 1 -0.000000046 -0.000000360 0.000000346 6 7 -0.000000857 0.000000137 -0.000000591 7 7 -0.000001377 0.000000171 -0.000000832 8 7 -0.000000666 0.000000218 -0.000000636 9 7 0.000000457 0.000000149 0.000000046 10 7 0.000001942 0.000000567 0.000000355 11 6 -0.000001431 0.000000141 -0.000000775 12 6 -0.000000720 0.000000278 -0.000000440 13 6 -0.000000567 0.000000369 -0.000000532 14 6 -0.000000462 -0.000000002 -0.000000177 15 6 -0.000000797 -0.000000506 0.000000048 16 6 -0.000000928 -0.000000760 0.000000255 17 6 -0.000001334 -0.000001040 0.000000417 18 6 -0.000001720 -0.000001228 0.000000157 19 6 -0.000001785 -0.000000752 -0.000000135 20 6 -0.000001229 -0.000000346 -0.000000107 21 6 -0.000000183 0.000000034 -0.000000183 22 6 0.000000330 0.000000118 0.000000052 23 6 0.000001233 0.000000214 0.000000371 24 6 0.000000899 0.000000248 0.000000314 25 6 0.000001199 0.000000327 0.000000246 26 6 0.000001715 0.000000428 0.000000409 27 6 0.000001916 0.000000523 0.000000470 28 6 0.000001582 0.000000424 0.000000273 29 6 0.000000999 0.000000339 0.000000196 30 6 0.000000846 0.000000228 0.000000097 31 6 0.000001714 0.000000554 0.000000443 32 1 -0.000001771 0.000000027 -0.000000902 33 1 -0.000000182 0.000000285 -0.000000349 34 1 -0.000000622 -0.000000808 0.000000423 35 1 -0.000002092 -0.000001419 0.000000332 36 1 -0.000000468 0.000000083 -0.000000281 37 1 0.000001660 0.000000242 0.000000572 38 1 0.000001994 0.000000387 0.000000544 39 1 0.000002319 0.000000526 0.000000631 40 1 0.000000751 0.000000355 0.000000045 41 1 0.000000412 0.000000237 -0.000000024 42 1 -0.000000777 0.000000476 -0.000000803 43 1 -0.000000169 0.000000605 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000816 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 0.000000025 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 50 DE= -1.32D-11 DEPred=-4.17D-12 R= 3.16D+00 Trust test= 3.16D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00399 0.00431 0.00677 Eigenvalues --- 0.01174 0.01513 0.01540 0.01706 0.01795 Eigenvalues --- 0.01826 0.01843 0.01941 0.02053 0.02073 Eigenvalues --- 0.02075 0.02102 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02192 0.02211 0.02217 0.02248 Eigenvalues --- 0.02339 0.02433 0.02454 0.02505 0.02528 Eigenvalues --- 0.02620 0.04239 0.04672 0.04780 0.05430 Eigenvalues --- 0.05548 0.06377 0.06589 0.07082 0.07356 Eigenvalues --- 0.07542 0.08420 0.09378 0.11800 0.12663 Eigenvalues --- 0.15063 0.15714 0.15825 0.15927 0.15971 Eigenvalues --- 0.15998 0.16005 0.16007 0.16035 0.16159 Eigenvalues --- 0.16227 0.16435 0.18822 0.21156 0.22035 Eigenvalues --- 0.22643 0.22986 0.23085 0.23695 0.23747 Eigenvalues --- 0.23876 0.24241 0.24720 0.24794 0.24982 Eigenvalues --- 0.25048 0.25232 0.25693 0.25878 0.26466 Eigenvalues --- 0.27605 0.28635 0.32103 0.33472 0.34340 Eigenvalues --- 0.34360 0.34847 0.34974 0.35236 0.35327 Eigenvalues --- 0.35367 0.35392 0.35447 0.35560 0.35812 Eigenvalues --- 0.35858 0.35988 0.36398 0.37093 0.40169 Eigenvalues --- 0.40485 0.41004 0.41376 0.41943 0.42501 Eigenvalues --- 0.43214 0.44286 0.44993 0.45642 0.45934 Eigenvalues --- 0.46532 0.46651 0.46794 0.47339 0.48799 Eigenvalues --- 0.49496 0.50573 0.51662 0.52437 0.52665 Eigenvalues --- 0.53850 0.54454 0.55129 0.56571 0.57192 Eigenvalues --- 0.60204 0.65965 1.27034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.20207261D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00686524D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003598 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 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0.00005 0.06451 D82 -3.07666 0.00000 0.00000 0.00005 0.00005 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-6.136333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198775 5.352532 7.722976 2 9 0 -0.353012 7.413172 1.487240 3 9 0 2.966463 10.152440 4.811434 4 8 0 2.742683 5.923942 5.048033 5 1 0 1.796857 5.734409 4.989634 6 7 0 5.148901 6.094971 1.614914 7 7 0 4.904321 8.154300 2.517148 8 7 0 4.749819 7.200353 3.460390 9 7 0 1.889742 7.722707 8.747283 10 7 0 -0.115152 9.158089 15.936225 11 6 0 5.141992 7.441099 1.432346 12 6 0 4.893847 5.982652 2.904682 13 6 0 4.426356 7.547101 4.820151 14 6 0 2.929919 7.315457 5.138502 15 6 0 2.021643 8.094503 4.130966 16 6 0 1.198409 7.391234 3.246298 17 6 0 0.432561 8.101843 2.334544 18 6 0 0.407871 9.498274 2.323060 19 6 0 1.253137 10.183151 3.174623 20 6 0 2.054955 9.486351 4.035989 21 6 0 2.579142 7.838790 6.473702 22 6 0 2.214443 7.117886 7.595908 23 6 0 1.759237 5.500524 9.343258 24 6 0 1.640885 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061518 6.428832 12.130135 27 6 0 0.705993 6.897849 13.384433 28 6 0 0.550905 8.274385 13.592693 29 6 0 0.755629 9.173217 12.537140 30 6 0 1.110401 8.693787 11.287466 31 6 0 0.183584 8.762081 14.885461 32 1 0 5.323339 7.910837 0.475008 33 1 0 4.805646 5.068003 3.472761 34 1 0 1.178596 6.308539 3.205814 35 1 0 -0.319248 9.997045 1.682644 36 1 0 2.596124 8.916411 6.601153 37 1 0 1.599205 4.618044 9.947928 38 1 0 1.181596 5.359944 11.990863 39 1 0 0.549178 6.204890 14.203647 40 1 0 0.635216 10.238390 12.701893 41 1 0 1.270299 9.380667 10.464041 42 1 0 4.681290 8.595156 4.962327 43 1 0 5.015463 6.929210 5.502413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823700 5.659063 5.607479 4.195883 4.770214 7 N 6.501579 5.408283 3.607159 4.006563 4.650311 8 N 5.300180 5.475170 3.704118 2.859795 3.634221 9 N 2.600468 7.604865 4.749089 4.200895 4.252280 10 N 9.343124 14.555908 11.586460 11.712372 11.627777 11 C 7.252356 5.495349 4.847941 4.596916 5.172719 12 C 5.556656 5.620058 4.973695 3.037253 3.741658 13 C 4.266691 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464192 2.521484 16 C 5.019730 2.345564 3.633169 2.789978 2.478393 17 C 6.301859 1.345108 4.093970 4.176474 3.809928 18 C 7.039433 2.371748 3.628544 5.064847 4.817321 19 C 6.701987 3.619359 2.369721 4.885619 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800300 2.875088 2.392890 2.691254 22 C 1.769991 6.632861 4.186567 2.862903 2.980110 23 C 1.685351 8.356843 6.605691 4.426670 4.360064 24 C 2.559463 8.496013 6.070921 4.893695 4.867579 25 C 3.989951 9.716640 7.075311 6.352773 6.303239 26 C 4.677053 10.781513 8.429559 7.296397 7.211775 27 C 6.055452 11.955343 9.444491 8.636676 8.544953 28 C 6.760642 12.169665 9.299061 9.129058 9.056296 29 C 6.313199 11.243981 8.095258 8.401958 8.359090 30 C 5.005410 9.991294 6.892868 7.019039 6.992268 31 C 8.184572 13.476639 10.543412 10.553626 10.473626 32 H 8.297040 5.787334 5.420722 5.614276 6.128194 33 H 4.994103 6.004486 5.570111 2.733117 3.434795 34 H 4.728580 2.553337 4.533217 2.447051 1.973294 35 H 8.024809 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091735 2.206358 3.374690 3.655264 37 H 2.418547 9.121794 7.673494 5.198258 5.086258 38 H 4.387433 10.811885 8.814645 7.138486 7.038180 39 H 6.741422 12.805502 10.470916 9.418899 9.309999 40 H 7.148842 11.607191 8.228089 9.035345 9.006341 41 H 4.959978 9.332156 5.951855 6.591662 6.598605 42 H 4.929369 6.230369 2.321321 3.301655 4.062582 43 H 3.917977 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934590 6.033584 0.000000 10 N 15.562547 14.362253 13.533186 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522503 12 C 1.319534 2.205980 1.346236 6.796207 14.317632 13 C 3.592255 2.429190 1.440074 4.678420 12.115596 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633143 12.044137 16 C 4.466329 3.853272 3.562974 5.554156 12.879497 17 C 5.175834 4.475793 4.551805 6.587135 13.653621 18 C 5.878887 4.697020 5.042467 6.827827 13.627455 19 C 5.858574 4.228433 4.604946 6.124834 12.875614 20 C 5.189948 3.492867 3.580417 5.033293 12.100939 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851540 1.340486 8.896646 23 C 8.459934 7.970562 6.814773 2.304412 7.769062 24 C 8.869256 8.021122 7.003897 1.338563 6.855551 25 C 10.291813 9.329584 8.367541 2.436251 5.384959 26 C 11.286631 10.495422 9.453216 3.715340 4.829049 27 C 12.605777 11.717615 10.720572 4.856419 3.506366 28 C 13.013785 11.901023 11.020344 5.057156 2.591660 29 C 12.168461 10.892661 10.111040 4.213455 3.508884 30 C 10.799147 9.570963 8.760069 2.828939 4.829960 31 C 14.417880 13.252544 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585631 14.010031 34 H 4.282510 4.214513 3.689685 5.763114 13.109427 35 H 6.717992 5.601587 6.056179 7.743473 14.279708 36 H 6.272143 4.752650 4.177038 2.555344 9.723836 37 H 9.177188 8.868224 7.660472 3.341390 7.707835 38 H 11.132838 10.555490 9.428058 4.074914 5.627907 39 H 13.403198 12.623063 11.578164 5.820032 3.487771 40 H 12.667374 11.238225 10.562433 4.851952 3.491562 41 H 10.205214 8.824012 8.118618 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989545 43 H 3.978242 3.228778 2.077004 4.574817 11.838730 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341055 3.969518 3.594573 2.565990 1.398191 17 C 4.840380 4.971831 4.736706 3.836324 2.398410 18 C 5.238058 5.729038 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421695 22 C 6.831142 5.520468 3.575138 2.567058 3.605104 23 C 8.819943 7.177290 5.635645 4.726992 5.827999 24 C 9.022443 7.606575 5.685371 4.788728 5.745953 25 C 10.386090 9.031815 7.004749 6.157928 7.020548 26 C 11.494244 9.999741 8.124563 7.291088 8.226969 27 C 12.760313 11.322583 9.359997 8.550767 9.422821 28 C 13.024841 11.762090 9.617981 8.834738 9.577041 29 C 12.064695 10.958503 8.698874 7.932128 8.569141 30 C 10.721303 9.588314 7.357758 6.558978 7.239129 31 C 14.398511 13.170075 10.990348 10.229286 10.930841 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487359 3.741654 3.832502 2.795765 2.180895 35 H 6.034953 6.692166 6.194105 5.448940 3.885063 36 H 5.947651 5.248845 2.897710 2.194042 2.665968 37 H 9.645523 7.894564 6.547233 5.672514 6.789792 38 H 11.467267 9.835002 8.168919 7.337269 8.364298 39 H 13.628216 12.107524 10.241290 9.438121 10.353632 40 H 12.455463 11.499243 9.150827 8.426985 8.943110 41 H 10.016159 9.045470 6.721321 5.948176 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831171 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969521 4.258901 2.988591 22 C 4.475059 5.641386 6.060766 5.465137 4.278795 23 C 6.407982 7.592694 8.190933 7.761133 6.643898 24 C 6.518129 7.594735 7.960636 7.363571 6.287381 25 C 7.821837 8.807593 9.052857 8.396690 7.400257 26 C 8.936863 9.957317 10.296963 9.712509 8.709222 27 C 10.162070 11.118652 11.366840 10.739310 9.793541 28 C 10.404187 11.260094 11.336798 10.614740 9.749955 29 C 9.470547 10.263780 10.225166 9.429962 8.605572 30 C 8.146457 8.998037 9.027808 8.249654 7.355560 31 C 11.763469 12.570737 12.585952 11.845130 11.033478 32 H 4.996507 5.235844 5.486080 5.386824 5.083813 33 H 4.296609 5.442756 6.347405 6.234897 5.235010 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840361 3.892217 2.682865 37 H 7.263819 8.453492 9.130966 8.773132 7.671972 38 H 8.977407 10.065961 10.544707 10.049603 9.003889 39 H 11.040489 12.020301 12.329423 11.745700 10.789653 40 H 9.890993 10.587154 10.407671 9.547447 8.813576 41 H 7.487244 8.271997 8.187380 7.333477 6.476628 42 H 4.065051 5.019989 5.103279 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856891 10.014249 11.358257 33 H 4.651906 5.283625 6.628002 7.230445 8.675836 34 H 3.870697 4.582680 6.217576 6.558859 7.926770 35 H 6.001080 7.048109 9.122708 8.859009 9.887623 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915339 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108003 5.916493 7.110849 43 H 2.776040 3.502004 5.234141 5.407101 6.721352 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498058 13.747701 13.963594 12.959653 11.630610 33 H 9.529978 10.881026 11.436640 10.743295 9.373940 34 H 8.925900 10.206612 10.589892 9.770308 8.426574 35 H 11.126038 12.148579 12.065404 10.938652 9.797702 36 H 6.254016 7.325304 7.312780 6.220073 4.921225 37 H 2.886189 4.219586 5.268024 5.307094 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317042 9.466557 9.573202 8.551185 7.264183 43 H 7.733741 8.983248 9.337794 8.524619 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855325 4.163681 0.000000 34 H 11.975979 5.215703 3.842614 0.000000 35 H 13.269979 6.135913 7.332429 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509846 5.818839 37 H 6.599717 10.698032 7.239580 6.963533 10.046344 38 H 4.577036 12.501040 9.261589 8.836115 11.402395 39 H 2.671658 14.634835 11.600083 11.016317 13.111449 40 H 2.674216 13.300102 11.371115 10.291477 11.063141 41 H 4.594840 10.879720 8.942916 7.882147 8.945362 42 H 10.896137 4.584381 3.830807 4.536829 6.142229 43 H 10.712052 5.131587 2.761811 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610470 2.213232 0.000000 39 H 8.327079 4.661735 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110383 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492042 10.401429 8.886609 43 H 3.318041 6.064232 7.698124 9.807334 9.053714 41 42 43 41 H 0.000000 42 H 6.520793 0.000000 43 H 6.682338 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659430192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000051 0.000029 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 466. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000843 0.000000084 0.000000301 2 9 -0.000001362 -0.000001465 0.000000693 3 9 -0.000001265 -0.000000034 -0.000000506 4 8 -0.000000077 -0.000000114 0.000000064 5 1 0.000000079 -0.000000372 0.000000363 6 7 -0.000001076 0.000000138 -0.000000627 7 7 -0.000001260 0.000000181 -0.000000783 8 7 -0.000000923 0.000000306 -0.000000638 9 7 0.000000445 0.000000196 0.000000016 10 7 0.000001906 0.000000584 0.000000402 11 6 -0.000001356 0.000000102 -0.000000746 12 6 -0.000000442 0.000000242 -0.000000499 13 6 -0.000000564 0.000000340 -0.000000609 14 6 -0.000000322 0.000000019 -0.000000170 15 6 -0.000000905 -0.000000427 -0.000000025 16 6 -0.000000885 -0.000000764 0.000000283 17 6 -0.000001358 -0.000001176 0.000000363 18 6 -0.000001770 -0.000001067 0.000000253 19 6 -0.000001698 -0.000000788 -0.000000099 20 6 -0.000001339 -0.000000454 -0.000000352 21 6 -0.000000189 0.000000082 -0.000000188 22 6 0.000000291 0.000000096 0.000000130 23 6 0.000001280 0.000000226 0.000000353 24 6 0.000000988 0.000000205 0.000000254 25 6 0.000001142 0.000000325 0.000000274 26 6 0.000001709 0.000000368 0.000000450 27 6 0.000001873 0.000000443 0.000000506 28 6 0.000001552 0.000000443 0.000000353 29 6 0.000001044 0.000000395 0.000000143 30 6 0.000000832 0.000000305 0.000000122 31 6 0.000001784 0.000000506 0.000000326 32 1 -0.000001796 0.000000027 -0.000000858 33 1 -0.000000179 0.000000290 -0.000000336 34 1 -0.000000603 -0.000000780 0.000000458 35 1 -0.000002060 -0.000001445 0.000000323 36 1 -0.000000464 0.000000096 -0.000000299 37 1 0.000001646 0.000000252 0.000000535 38 1 0.000001956 0.000000430 0.000000583 39 1 0.000002311 0.000000538 0.000000599 40 1 0.000000768 0.000000349 0.000000038 41 1 0.000000427 0.000000227 0.000000001 42 1 -0.000000804 0.000000448 -0.000000800 43 1 -0.000000180 0.000000642 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 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 0.000000023 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 51 DE= 1.46D-11 DEPred=-6.14D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 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 --- 0.00107 0.00273 0.00396 0.00409 0.00658 Eigenvalues --- 0.01172 0.01510 0.01542 0.01707 0.01797 Eigenvalues --- 0.01833 0.01849 0.01913 0.02050 0.02074 Eigenvalues --- 0.02075 0.02111 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02194 0.02211 0.02216 0.02253 Eigenvalues --- 0.02353 0.02435 0.02455 0.02504 0.02527 Eigenvalues --- 0.02616 0.04237 0.04649 0.04779 0.05414 Eigenvalues --- 0.05546 0.06360 0.06583 0.07116 0.07362 Eigenvalues --- 0.07532 0.08421 0.09366 0.11832 0.12670 Eigenvalues --- 0.15096 0.15703 0.15821 0.15929 0.15965 Eigenvalues --- 0.15998 0.16005 0.16008 0.16030 0.16160 Eigenvalues --- 0.16207 0.16427 0.18792 0.21169 0.22036 Eigenvalues --- 0.22645 0.22996 0.23094 0.23648 0.23705 Eigenvalues --- 0.23876 0.24207 0.24708 0.24799 0.24960 Eigenvalues --- 0.25041 0.25242 0.25695 0.25877 0.26445 Eigenvalues --- 0.27597 0.28622 0.32095 0.33468 0.34326 Eigenvalues --- 0.34384 0.34840 0.34975 0.35235 0.35326 Eigenvalues --- 0.35367 0.35395 0.35447 0.35560 0.35813 Eigenvalues --- 0.35850 0.35993 0.36284 0.37042 0.40150 Eigenvalues --- 0.40456 0.40920 0.41353 0.41935 0.42500 Eigenvalues --- 0.43221 0.44237 0.44955 0.45641 0.45809 Eigenvalues --- 0.46527 0.46645 0.46780 0.47323 0.48767 Eigenvalues --- 0.49476 0.50563 0.51650 0.52394 0.52582 Eigenvalues --- 0.53854 0.54481 0.55080 0.56555 0.57237 Eigenvalues --- 0.60231 0.65991 1.27024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.04852306D-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= 1.07458152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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0.00000 -0.00005 -0.00005 0.06445 D82 -3.07661 -0.00000 0.00000 -0.00005 -0.00005 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.133341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722982 2 9 0 -0.353031 7.413143 1.487273 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048038 5 1 0 1.796883 5.734397 4.989642 6 7 0 5.148894 6.094993 1.614896 7 7 0 4.904317 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141982 7.441122 1.432333 12 6 0 4.893850 5.982669 2.904665 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407850 9.498252 2.323079 19 6 0 1.253122 10.183135 3.174632 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061454 6.428830 12.130120 27 6 0 0.705922 6.897850 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755683 9.173225 12.537147 30 6 0 1.110460 8.693792 11.287476 31 6 0 0.183567 8.762089 14.885452 32 1 0 5.323322 7.910865 0.474996 33 1 0 4.805654 5.068017 3.472741 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997017 1.682668 36 1 0 2.596139 8.916408 6.601154 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181481 5.359938 11.990838 39 1 0 0.549056 6.204888 14.203617 40 1 0 0.635315 10.238402 12.701909 41 1 0 1.270407 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015483 6.929221 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659063 5.607466 4.195885 4.770212 7 N 6.501588 5.408297 3.607148 4.006568 4.650315 8 N 5.300190 5.475174 3.704108 2.859797 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847927 4.596921 5.172721 12 C 5.556668 5.620055 4.973684 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495987 6.070923 4.893696 4.867575 25 C 3.989952 9.716609 7.075313 6.352774 6.303235 26 C 4.677055 10.781457 8.429563 7.296398 7.211762 27 C 6.055453 11.955287 9.444493 8.636676 8.544941 28 C 6.760644 12.169629 9.299060 9.129058 9.056292 29 C 6.313200 11.243969 8.095253 8.401958 8.359095 30 C 5.005411 9.991288 6.892864 7.019039 6.992274 31 C 8.184573 13.476601 10.543410 10.553626 10.473621 32 H 8.297049 5.787350 5.420708 5.614281 6.128198 33 H 4.994116 6.004476 5.570102 2.733113 3.434786 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198258 5.086252 38 H 4.387435 10.811811 8.814654 7.138488 7.038159 39 H 6.741424 12.805430 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369193 15 C 4.484231 3.304214 2.948237 4.633136 12.044124 16 C 4.466328 3.853284 3.562977 5.554142 12.879473 17 C 5.175829 4.475803 4.551805 6.587119 13.653590 18 C 5.878876 4.697023 5.042464 6.827813 13.627423 19 C 5.858560 4.228429 4.604939 6.124825 12.875593 20 C 5.189936 3.492862 3.580410 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286654 10.495441 9.453239 3.715342 4.829049 27 C 12.605798 11.717631 10.720593 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760064 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585640 14.010049 34 H 4.282517 4.214529 3.689692 5.763099 13.109402 35 H 6.717981 5.601590 6.056175 7.743457 14.279670 36 H 6.272138 4.752645 4.177035 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132873 10.555521 9.428095 4.074918 5.627906 39 H 13.403227 12.623086 11.578194 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228777 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770039 2.560717 1.564291 0.000000 16 C 4.341062 3.969515 3.594575 2.565990 1.398191 17 C 4.840385 4.971825 4.736707 3.836324 2.398409 18 C 5.238055 5.729028 5.117691 4.364875 2.800600 19 C 5.067295 5.565223 4.441376 3.859027 2.422322 20 C 4.526779 4.649191 3.162140 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031828 7.004760 6.157928 7.020538 26 C 11.494263 9.999767 8.124589 7.291091 8.226952 27 C 12.760329 11.322608 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357752 6.558975 7.239125 31 C 14.398515 13.170087 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368095 4.164556 34 H 4.487374 3.741657 3.832506 2.795765 2.180895 35 H 6.034950 6.692157 6.194105 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645535 7.894579 6.547243 5.672514 6.789783 38 H 11.467298 9.835041 8.168958 7.337276 8.364277 39 H 13.628240 12.107557 10.241322 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943108 41 H 10.016141 9.045456 6.721299 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592674 8.190916 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287374 25 C 7.821817 8.807569 9.052834 8.396675 7.400249 26 C 8.936829 9.957273 10.296922 9.712482 8.709208 27 C 10.162036 11.118607 11.366797 10.739282 9.793526 28 C 10.404165 11.260065 11.336770 10.614721 9.749944 29 C 9.470538 10.263770 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249651 7.355556 31 C 11.763446 12.570706 12.585922 11.845109 11.033466 32 H 4.996517 5.235852 5.486079 5.386814 5.083804 33 H 4.296600 5.442744 6.347392 6.234885 5.234999 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977363 10.065903 10.544653 10.049570 9.003873 39 H 11.040447 12.020244 12.329370 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547448 8.813573 41 H 7.487254 8.272012 8.187395 7.333488 6.476632 42 H 4.065054 5.019992 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014254 11.358261 33 H 4.651907 5.283632 6.628019 7.230459 8.675852 34 H 3.870692 4.582668 6.217558 6.558840 7.926749 35 H 6.001076 7.048098 9.122688 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502015 5.234160 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747714 13.963596 12.959644 11.630601 33 H 9.530008 10.881055 11.436657 10.743299 9.373942 34 H 8.925864 10.206576 10.589869 9.770299 8.426569 35 H 11.125988 12.148528 12.065371 10.938642 9.797697 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317068 9.466581 9.573210 8.551175 7.264172 43 H 7.733783 8.983287 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215720 3.842608 0.000000 35 H 13.269943 6.135912 7.332415 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698042 7.239597 6.963513 10.046323 38 H 4.577035 12.501068 9.261632 8.836068 11.402331 39 H 2.671658 14.634855 11.600121 11.016272 13.111384 40 H 2.674216 13.300084 11.371110 10.291478 11.063145 41 H 4.594839 10.879701 8.942905 7.882157 8.945382 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712071 5.131586 2.761816 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492083 10.401462 8.886587 43 H 3.318042 6.064250 7.698185 9.807385 9.053699 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663009815 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3008 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2891 543. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000851 0.000000186 0.000000336 2 9 -0.000001392 -0.000001481 0.000000641 3 9 -0.000001355 -0.000000133 -0.000000658 4 8 0.000000120 -0.000000052 0.000000037 5 1 -0.000000067 -0.000000356 0.000000347 6 7 -0.000000828 0.000000137 -0.000000606 7 7 -0.000001395 0.000000158 -0.000000844 8 7 -0.000000627 0.000000200 -0.000000642 9 7 0.000000465 0.000000141 0.000000037 10 7 0.000001949 0.000000564 0.000000347 11 6 -0.000001438 0.000000159 -0.000000780 12 6 -0.000000756 0.000000295 -0.000000411 13 6 -0.000000583 0.000000365 -0.000000508 14 6 -0.000000487 0.000000023 -0.000000187 15 6 -0.000000766 -0.000000550 0.000000087 16 6 -0.000000935 -0.000000745 0.000000242 17 6 -0.000001329 -0.000001013 0.000000429 18 6 -0.000001708 -0.000001261 0.000000146 19 6 -0.000001802 -0.000000741 -0.000000138 20 6 -0.000001207 -0.000000318 -0.000000079 21 6 -0.000000183 0.000000023 -0.000000206 22 6 0.000000332 0.000000127 0.000000063 23 6 0.000001233 0.000000214 0.000000355 24 6 0.000000874 0.000000248 0.000000349 25 6 0.000001208 0.000000337 0.000000236 26 6 0.000001719 0.000000436 0.000000391 27 6 0.000001919 0.000000547 0.000000473 28 6 0.000001591 0.000000412 0.000000251 29 6 0.000000990 0.000000335 0.000000214 30 6 0.000000852 0.000000201 0.000000084 31 6 0.000001699 0.000000565 0.000000469 32 1 -0.000001767 0.000000025 -0.000000911 33 1 -0.000000184 0.000000283 -0.000000346 34 1 -0.000000629 -0.000000813 0.000000423 35 1 -0.000002102 -0.000001417 0.000000334 36 1 -0.000000470 0.000000085 -0.000000276 37 1 0.000001663 0.000000238 0.000000577 38 1 0.000001999 0.000000380 0.000000538 39 1 0.000002320 0.000000525 0.000000636 40 1 0.000000749 0.000000355 0.000000046 41 1 0.000000410 0.000000240 -0.000000028 42 1 -0.000000766 0.000000481 -0.000000805 43 1 -0.000000166 0.000000598 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000817 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 0.000000034 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 52 DE= 7.73D-12 DEPred=-8.13D-12 R=-9.50D-01 Trust test=-9.50D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 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 --- 0.00089 0.00267 0.00399 0.00432 0.00678 Eigenvalues --- 0.01173 0.01513 0.01539 0.01706 0.01794 Eigenvalues --- 0.01823 0.01842 0.01946 0.02056 0.02073 Eigenvalues --- 0.02075 0.02103 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02192 0.02211 0.02217 0.02251 Eigenvalues --- 0.02345 0.02435 0.02454 0.02506 0.02528 Eigenvalues --- 0.02623 0.04237 0.04680 0.04785 0.05438 Eigenvalues --- 0.05549 0.06379 0.06590 0.07074 0.07355 Eigenvalues --- 0.07545 0.08420 0.09378 0.11787 0.12662 Eigenvalues --- 0.15058 0.15712 0.15823 0.15929 0.15971 Eigenvalues --- 0.15998 0.16005 0.16008 0.16036 0.16162 Eigenvalues --- 0.16229 0.16435 0.18814 0.21135 0.22035 Eigenvalues --- 0.22643 0.22985 0.23087 0.23696 0.23755 Eigenvalues --- 0.23872 0.24246 0.24729 0.24795 0.24983 Eigenvalues --- 0.25050 0.25239 0.25712 0.25881 0.26463 Eigenvalues --- 0.27608 0.28635 0.32111 0.33477 0.34340 Eigenvalues --- 0.34358 0.34847 0.34975 0.35236 0.35327 Eigenvalues --- 0.35368 0.35392 0.35448 0.35561 0.35813 Eigenvalues --- 0.35861 0.35989 0.36402 0.37097 0.40176 Eigenvalues --- 0.40492 0.41032 0.41373 0.41957 0.42502 Eigenvalues --- 0.43217 0.44283 0.44993 0.45646 0.45941 Eigenvalues --- 0.46536 0.46654 0.46798 0.47342 0.48818 Eigenvalues --- 0.49504 0.50613 0.51660 0.52444 0.52701 Eigenvalues --- 0.53865 0.54447 0.55114 0.56540 0.57174 Eigenvalues --- 0.60213 0.65967 1.27030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.39676157D-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= 8.90256792D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004595 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33311 D22 -2.41200 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00001 -0.00001 -0.92194 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00001 -0.00001 1.16748 D39 -0.04442 0.00000 0.00000 -0.00001 -0.00001 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00001 -0.00001 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00001 0.00001 -3.03484 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 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0.00007 0.06452 D82 -3.07667 0.00000 0.00000 0.00006 0.00006 -3.07660 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-9.890339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198770 5.352532 7.722975 2 9 0 -0.353007 7.413177 1.487233 3 9 0 2.966463 10.152440 4.811435 4 8 0 2.742677 5.923943 5.048032 5 1 0 1.796850 5.734411 4.989633 6 7 0 5.148900 6.094967 1.614917 7 7 0 4.904323 8.154297 2.517151 8 7 0 4.749817 7.200350 3.460393 9 7 0 1.889739 7.722707 8.747284 10 7 0 -0.115146 9.158087 15.936228 11 6 0 5.141995 7.441095 1.432349 12 6 0 4.893845 5.982649 2.904685 13 6 0 4.426353 7.547099 4.820153 14 6 0 2.929915 7.315457 5.138502 15 6 0 2.021643 8.094505 4.130964 16 6 0 1.198410 7.391238 3.246294 17 6 0 0.432565 8.101847 2.334538 18 6 0 0.407876 9.498279 2.323054 19 6 0 1.253142 10.183154 3.174620 20 6 0 2.054957 9.486353 4.035987 21 6 0 2.579137 7.838791 6.473702 22 6 0 2.214439 7.117887 7.595908 23 6 0 1.759234 5.500524 9.343258 24 6 0 1.640884 6.844520 9.726369 25 6 0 1.266475 7.318413 11.067501 26 6 0 1.061532 6.428832 12.130139 27 6 0 0.706008 6.897849 13.384437 28 6 0 0.550908 8.274384 13.592695 29 6 0 0.755617 9.173216 12.537138 30 6 0 1.110389 8.693786 11.287464 31 6 0 0.183589 8.762079 14.885464 32 1 0 5.323344 7.910833 0.475011 33 1 0 4.805640 5.068000 3.472764 34 1 0 1.178595 6.308542 3.205809 35 1 0 -0.319239 9.997051 1.682636 36 1 0 2.596121 8.916412 6.601153 37 1 0 1.599201 4.618044 9.947928 38 1 0 1.181622 5.359946 11.990869 39 1 0 0.549205 6.204890 14.203654 40 1 0 0.635194 10.238388 12.701889 41 1 0 1.270275 9.380666 10.464037 42 1 0 4.681288 8.595154 4.962329 43 1 0 5.015458 6.929207 5.502416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045730 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789002 4.439251 4.573700 0.966396 0.000000 6 N 6.823698 5.659060 5.607481 4.195883 4.770214 7 N 6.501578 5.408281 3.607161 4.006563 4.650311 8 N 5.300178 5.475169 3.704119 2.859795 3.634222 9 N 2.600469 7.604871 4.749089 4.200895 4.252280 10 N 9.343124 14.555918 11.586461 11.712372 11.627778 11 C 7.252354 5.495346 4.847943 4.596916 5.172719 12 C 5.556653 5.620056 4.973696 3.037253 3.741658 13 C 4.266689 5.828257 2.986496 2.349751 3.198257 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522426 3.618354 2.364493 2.464192 2.521484 16 C 5.019733 2.345564 3.633169 2.789978 2.478394 17 C 6.301862 1.345108 4.093970 4.176474 3.809928 18 C 7.039436 2.371748 3.628544 5.064847 4.817322 19 C 6.701989 3.619359 2.369721 4.885619 4.835411 20 C 5.541032 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800301 2.875087 2.392890 2.691254 22 C 1.769992 6.632864 4.186567 2.862902 2.980110 23 C 1.685351 8.356850 6.605691 4.426670 4.360065 24 C 2.559463 8.496019 6.070921 4.893695 4.867580 25 C 3.989951 9.716647 7.075311 6.352773 6.303240 26 C 4.677053 10.781527 8.429558 7.296397 7.211778 27 C 6.055451 11.955357 9.444490 8.636675 8.544955 28 C 6.760642 12.169674 9.299061 9.129058 9.056297 29 C 6.313199 11.243985 8.095259 8.401958 8.359090 30 C 5.005410 9.991297 6.892869 7.019039 6.992267 31 C 8.184571 13.476649 10.543413 10.553626 10.473627 32 H 8.297039 5.787332 5.420725 5.614276 6.128195 33 H 4.994100 6.004484 5.570112 2.733116 3.434794 34 H 4.728583 2.553337 4.533217 2.447050 1.973295 35 H 8.024812 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091736 2.206357 3.374690 3.655264 37 H 2.418547 9.121801 7.673494 5.198258 5.086259 38 H 4.387432 10.811902 8.814644 7.138485 7.038184 39 H 6.741422 12.805519 10.470915 9.418899 9.310003 40 H 7.148842 11.607191 8.228091 9.035345 9.006339 41 H 4.959978 9.332152 5.951857 6.591662 6.598602 42 H 4.929367 6.230368 2.321321 3.301655 4.062582 43 H 3.917974 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934590 6.033583 0.000000 10 N 15.562545 14.362252 13.533184 7.600053 0.000000 11 C 1.358470 1.319826 2.079597 8.010289 15.522503 12 C 1.319534 2.205980 1.346236 6.796206 14.317629 13 C 3.592255 2.429190 1.440074 4.678419 12.115594 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633146 12.044141 16 C 4.466328 3.853271 3.562972 5.554160 12.879503 17 C 5.175832 4.475792 4.551803 6.587140 13.653629 18 C 5.878886 4.697019 5.042466 6.827832 13.627464 19 C 5.858573 4.228433 4.604946 6.124838 12.875621 20 C 5.189949 3.492868 3.580418 5.033295 12.100943 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740154 5.839811 4.851539 1.340486 8.896647 23 C 8.459932 7.970560 6.814771 2.304412 7.769062 24 C 8.869254 8.021121 7.003895 1.338563 6.855551 25 C 10.291811 9.329583 8.367539 2.436251 5.384959 26 C 11.286626 10.495418 9.453211 3.715340 4.829049 27 C 12.605773 11.717611 10.720567 4.856419 3.506367 28 C 13.013783 11.901022 11.020342 5.057156 2.591660 29 C 12.168462 10.892663 10.111041 4.213455 3.508884 30 C 10.799148 9.570965 8.760070 2.828939 4.829960 31 C 14.417878 13.252543 12.402487 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585629 14.010028 34 H 4.282508 4.214511 3.689683 5.763118 13.109433 35 H 6.717991 5.601585 6.056178 7.743479 14.279719 36 H 6.272143 4.752650 4.177038 2.555344 9.723837 37 H 9.177185 8.868222 7.660470 3.341390 7.707834 38 H 11.132831 10.555484 9.428051 4.074913 5.627907 39 H 13.403192 12.623058 11.578158 5.820032 3.487771 40 H 12.667377 11.238229 10.562436 4.851952 3.491562 41 H 10.205217 8.824017 8.118622 2.465726 5.649231 42 H 4.204136 2.494593 2.050850 4.783283 11.989543 43 H 3.978242 3.228778 2.077004 4.574814 11.838726 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547363 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341053 3.969516 3.594572 2.565990 1.398191 17 C 4.840379 4.971829 4.736705 3.836324 2.398410 18 C 5.238057 5.729037 5.117691 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526789 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421696 22 C 6.831142 5.520467 3.575137 2.567058 3.605106 23 C 8.819941 7.177287 5.635643 4.726992 5.828001 24 C 9.022441 7.606573 5.685369 4.788728 5.745955 25 C 10.386089 9.031812 7.004747 6.157928 7.020551 26 C 11.494240 9.999735 8.124558 7.291087 8.226973 27 C 12.760309 11.322578 9.359992 8.550767 9.422826 28 C 13.024840 11.762088 9.617979 8.834739 9.577044 29 C 12.064696 10.958503 8.698874 7.932128 8.569143 30 C 10.721304 9.588315 7.357759 6.558979 7.239131 31 C 14.398510 13.170072 10.990346 10.229286 10.930845 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487357 3.741652 3.832501 2.795765 2.180895 35 H 6.034951 6.692165 6.194104 5.448940 3.885063 36 H 5.947652 5.248845 2.897711 2.194042 2.665969 37 H 9.645521 7.894561 6.547231 5.672514 6.789794 38 H 11.467261 9.834994 8.168910 7.337268 8.364303 39 H 13.628211 12.107517 10.241283 9.438121 10.353637 40 H 12.455466 11.499245 9.150830 8.426986 8.943111 41 H 10.016163 9.045473 6.721325 5.948177 6.505888 42 H 3.742307 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767485 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538767 4.670080 4.969522 4.258902 2.988591 22 C 4.475062 5.641389 6.060769 5.465139 4.278797 23 C 6.407986 7.592700 8.190938 7.761137 6.643900 24 C 6.518133 7.594740 7.960642 7.363575 6.287383 25 C 7.821842 8.807600 9.052864 8.396695 7.400260 26 C 8.936871 9.957328 10.296974 9.712516 8.709226 27 C 10.162078 11.118663 11.366851 10.739318 9.793545 28 C 10.404193 11.260101 11.336806 10.614746 9.749959 29 C 9.470549 10.263783 10.225170 9.429966 8.605574 30 C 8.146459 8.998040 9.027811 8.249656 7.355561 31 C 11.763475 12.570745 12.585961 11.845136 11.033482 32 H 4.996506 5.235842 5.486079 5.386824 5.083814 33 H 4.296607 5.442754 6.347404 6.234897 5.235010 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941425 4.852679 4.840362 3.892217 2.682865 37 H 7.263823 8.453498 9.130971 8.773135 7.671974 38 H 8.977417 10.065974 10.544720 10.049612 9.003893 39 H 11.040499 12.020314 12.329437 11.745710 10.789658 40 H 9.890994 10.587155 10.407673 9.547449 8.813577 41 H 7.487243 8.271994 8.187378 7.333477 6.476628 42 H 4.065050 5.019988 5.103278 4.179693 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546918 4.969586 3.755921 2.420971 30 C 5.104953 4.162928 3.794451 2.477544 1.401569 31 C 8.794820 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856889 10.014248 11.358256 33 H 4.651906 5.283623 6.627999 7.230442 8.675833 34 H 3.870698 4.582682 6.217581 6.558863 7.926775 35 H 6.001082 7.048112 9.122715 8.859016 9.887632 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942132 38 H 6.207806 4.844869 2.713530 2.746423 2.166888 39 H 8.157353 6.875236 5.058038 4.652630 3.404389 40 H 6.951784 6.188908 5.915338 4.624227 3.405289 41 H 4.473619 3.773298 4.068259 2.667122 2.148737 42 H 2.697290 3.899154 6.108001 5.916491 7.110847 43 H 2.776040 3.502001 5.234137 5.407097 6.721348 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498055 13.747698 13.963593 12.959654 11.630612 33 H 9.529971 10.881020 11.436637 10.743294 9.373939 34 H 8.925908 10.206620 10.589897 9.770311 8.426576 35 H 11.126052 12.148593 12.065415 10.938658 9.797706 36 H 6.254015 7.325303 7.312781 6.220074 4.921227 37 H 2.886189 4.219585 5.268023 5.307092 4.317981 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317036 9.466552 9.573200 8.551186 7.264185 43 H 7.733732 8.983239 9.337790 8.524619 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855322 4.163681 0.000000 34 H 11.975985 5.215700 3.842612 0.000000 35 H 13.269990 6.135911 7.332427 4.262471 0.000000 36 H 8.629828 6.780748 5.429463 4.509847 5.818841 37 H 6.599715 10.698030 7.239576 6.963538 10.046351 38 H 4.577036 12.501035 9.261580 8.836126 11.402411 39 H 2.671658 14.634830 11.600076 11.016327 13.111466 40 H 2.674216 13.300105 11.371116 10.291478 11.063142 41 H 4.594840 10.879724 8.942918 7.882146 8.945361 42 H 10.896136 4.584381 3.830807 4.536828 6.142228 43 H 10.712047 5.131587 2.761812 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610469 2.213233 0.000000 39 H 8.327078 4.661735 2.451591 0.000000 40 H 6.543076 6.332604 4.960174 4.304857 0.000000 41 H 4.110386 4.801784 4.301775 4.958854 2.479314 42 H 2.671493 7.083280 8.492032 10.401421 8.886613 43 H 3.318041 6.064228 7.698110 9.807323 9.053717 41 42 43 41 H 0.000000 42 H 6.520800 0.000000 43 H 6.682344 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167532 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5658679331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000065 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 905 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2891 543. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.65D-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 0.000000835 0.000000087 0.000000310 2 9 -0.000001361 -0.000001467 0.000000686 3 9 -0.000001270 -0.000000043 -0.000000506 4 8 -0.000000072 -0.000000109 0.000000049 5 1 0.000000073 -0.000000373 0.000000368 6 7 -0.000001094 0.000000145 -0.000000658 7 7 -0.000001254 0.000000167 -0.000000782 8 7 -0.000000938 0.000000308 -0.000000650 9 7 0.000000448 0.000000204 -0.000000005 10 7 0.000001907 0.000000583 0.000000398 11 6 -0.000001347 0.000000104 -0.000000743 12 6 -0.000000417 0.000000260 -0.000000473 13 6 -0.000000587 0.000000327 -0.000000603 14 6 -0.000000315 0.000000043 -0.000000177 15 6 -0.000000894 -0.000000460 0.000000007 16 6 -0.000000881 -0.000000751 0.000000277 17 6 -0.000001354 -0.000001171 0.000000363 18 6 -0.000001762 -0.000001065 0.000000265 19 6 -0.000001707 -0.000000795 -0.000000102 20 6 -0.000001333 -0.000000439 -0.000000365 21 6 -0.000000188 0.000000085 -0.000000228 22 6 0.000000283 0.000000086 0.000000172 23 6 0.000001296 0.000000227 0.000000326 24 6 0.000000986 0.000000195 0.000000288 25 6 0.000001137 0.000000341 0.000000264 26 6 0.000001710 0.000000365 0.000000442 27 6 0.000001863 0.000000457 0.000000518 28 6 0.000001556 0.000000429 0.000000347 29 6 0.000001046 0.000000399 0.000000157 30 6 0.000000838 0.000000287 0.000000108 31 6 0.000001782 0.000000510 0.000000337 32 1 -0.000001797 0.000000024 -0.000000860 33 1 -0.000000182 0.000000284 -0.000000330 34 1 -0.000000609 -0.000000781 0.000000464 35 1 -0.000002065 -0.000001448 0.000000327 36 1 -0.000000467 0.000000104 -0.000000296 37 1 0.000001643 0.000000247 0.000000532 38 1 0.000001950 0.000000429 0.000000585 39 1 0.000002309 0.000000539 0.000000596 40 1 0.000000770 0.000000349 0.000000039 41 1 0.000000430 0.000000229 0.000000001 42 1 -0.000000797 0.000000449 -0.000000801 43 1 -0.000000175 0.000000639 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000028 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 53 DE= 2.96D-11 DEPred=-9.89D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00110 0.00274 0.00390 0.00409 0.00656 Eigenvalues --- 0.01170 0.01509 0.01542 0.01707 0.01797 Eigenvalues --- 0.01832 0.01843 0.01914 0.02051 0.02074 Eigenvalues --- 0.02075 0.02113 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02195 0.02211 0.02216 0.02255 Eigenvalues --- 0.02362 0.02439 0.02456 0.02505 0.02526 Eigenvalues --- 0.02618 0.04232 0.04658 0.04782 0.05418 Eigenvalues --- 0.05546 0.06355 0.06582 0.07117 0.07366 Eigenvalues --- 0.07531 0.08422 0.09361 0.11836 0.12671 Eigenvalues --- 0.15099 0.15697 0.15816 0.15931 0.15964 Eigenvalues --- 0.15999 0.16006 0.16008 0.16030 0.16162 Eigenvalues --- 0.16201 0.16429 0.18782 0.21148 0.22037 Eigenvalues --- 0.22646 0.22997 0.23097 0.23637 0.23706 Eigenvalues --- 0.23872 0.24206 0.24710 0.24799 0.24958 Eigenvalues --- 0.25041 0.25252 0.25711 0.25879 0.26438 Eigenvalues --- 0.27596 0.28623 0.32096 0.33470 0.34318 Eigenvalues --- 0.34388 0.34839 0.34976 0.35235 0.35326 Eigenvalues --- 0.35367 0.35396 0.35447 0.35562 0.35814 Eigenvalues --- 0.35851 0.35996 0.36256 0.37034 0.40146 Eigenvalues --- 0.40458 0.40928 0.41346 0.41941 0.42500 Eigenvalues --- 0.43231 0.44234 0.44944 0.45645 0.45796 Eigenvalues --- 0.46530 0.46647 0.46780 0.47323 0.48778 Eigenvalues --- 0.49477 0.50589 0.51647 0.52391 0.52588 Eigenvalues --- 0.53866 0.54484 0.55065 0.56529 0.57231 Eigenvalues --- 0.60241 0.65988 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.73976904D-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= 1.10182224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004738 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11196 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00001 0.00001 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03884 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12959 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D79 -3.08785 -0.00000 0.00000 -0.00007 -0.00007 -3.08792 D80 0.05421 -0.00000 0.00000 -0.00007 -0.00007 0.05415 D81 0.06452 -0.00000 0.00000 -0.00007 -0.00007 0.06445 D82 -3.07660 -0.00000 0.00000 -0.00007 -0.00007 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00001 -0.00001 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00001 0.00001 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.331172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198799 5.352529 7.722982 2 9 0 -0.353032 7.413141 1.487274 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742709 5.923937 5.048038 5 1 0 1.796884 5.734397 4.989643 6 7 0 5.148893 6.094995 1.614895 7 7 0 4.904317 8.154320 2.517140 8 7 0 4.749822 7.200368 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141982 7.441124 1.432333 12 6 0 4.893849 5.982669 2.904664 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929935 7.315454 5.138505 15 6 0 2.021645 8.094492 4.130974 16 6 0 1.198406 7.391217 3.246317 17 6 0 0.432547 8.101819 2.334567 18 6 0 0.407850 9.498251 2.323079 19 6 0 1.253122 10.183134 3.174631 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214462 7.117883 7.595912 23 6 0 1.759253 5.500522 9.343262 24 6 0 1.640895 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061452 6.428830 12.130119 27 6 0 0.705920 6.897850 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755685 9.173225 12.537148 30 6 0 1.110463 8.693792 11.287476 31 6 0 0.183567 8.762090 14.885451 32 1 0 5.323322 7.910867 0.474996 33 1 0 4.805653 5.068018 3.472739 34 1 0 1.178597 6.308521 3.205836 35 1 0 -0.319277 9.997016 1.682668 36 1 0 2.596139 8.916408 6.601155 37 1 0 1.599225 4.618041 9.947932 38 1 0 1.181476 5.359938 11.990838 39 1 0 0.549051 6.204888 14.203616 40 1 0 0.635319 10.238402 12.701910 41 1 0 1.270412 9.380674 10.464063 42 1 0 4.681294 8.595167 4.962318 43 1 0 5.015484 6.929222 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823712 5.659061 5.607465 4.195886 4.770212 7 N 6.501588 5.408298 3.607148 4.006569 4.650315 8 N 5.300190 5.475174 3.704108 2.859797 3.634221 9 N 2.600468 7.604845 4.749091 4.200895 4.252278 10 N 9.343126 14.555867 11.586458 11.712372 11.627773 11 C 7.252367 5.495360 4.847927 4.596922 5.172722 12 C 5.556668 5.620054 4.973684 3.037253 3.741653 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093971 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691256 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356818 6.605692 4.426670 4.360059 24 C 2.559463 8.495986 6.070923 4.893695 4.867576 25 C 3.989952 9.716608 7.075313 6.352773 6.303235 26 C 4.677055 10.781456 8.429564 7.296397 7.211762 27 C 6.055453 11.955285 9.444494 8.636676 8.544940 28 C 6.760644 12.169628 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992275 31 C 8.184573 13.476600 10.543410 10.553626 10.473622 32 H 8.297050 5.787351 5.420707 5.614282 6.128199 33 H 4.994116 6.004474 5.570101 2.733112 3.434785 34 H 4.728566 2.553337 4.533218 2.447051 1.973287 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198258 5.086252 38 H 4.387436 10.811809 8.814654 7.138488 7.038159 39 H 6.741424 12.805427 10.470921 9.418899 9.309981 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332176 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917992 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562557 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346237 6.796214 14.317645 13 C 3.592256 2.429189 1.440074 4.678427 12.115606 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484231 3.304215 2.948237 4.633136 12.044124 16 C 4.466328 3.853285 3.562976 5.554142 12.879473 17 C 5.175828 4.475804 4.551805 6.587119 13.653589 18 C 5.878875 4.697023 5.042463 6.827813 13.627423 19 C 5.858558 4.228429 4.604938 6.124825 12.875593 20 C 5.189935 3.492862 3.580410 5.033288 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459948 7.970571 6.814785 2.304412 7.769064 24 C 8.869266 8.021129 7.003907 1.338563 6.855551 25 C 10.291824 9.329590 8.367551 2.436251 5.384959 26 C 11.286655 10.495442 9.453240 3.715342 4.829049 27 C 12.605799 11.717632 10.720594 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252546 12.402498 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585640 14.010049 34 H 4.282516 4.214530 3.689692 5.763099 13.109402 35 H 6.717979 5.601589 6.056174 7.743457 14.279670 36 H 6.272138 4.752645 4.177034 2.555344 9.723834 37 H 9.177203 8.868234 7.660484 3.341391 7.707840 38 H 11.132874 10.555522 9.428096 4.074918 5.627906 39 H 13.403228 12.623087 11.578195 5.820034 3.487771 40 H 12.667363 11.238206 10.562418 4.851948 3.491562 41 H 10.205199 8.823990 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259343 1.547362 0.000000 15 C 4.176848 3.770038 2.560717 1.564292 0.000000 16 C 4.341062 3.969514 3.594575 2.565990 1.398191 17 C 4.840385 4.971823 4.736707 3.836324 2.398409 18 C 5.238054 5.729026 5.117691 4.364875 2.800600 19 C 5.067293 5.565221 4.441376 3.859027 2.422322 20 C 4.526778 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819954 7.177305 5.635657 4.726993 5.827991 24 C 9.022450 7.606588 5.685381 4.788728 5.745944 25 C 10.386097 9.031828 7.004760 6.157928 7.020538 26 C 11.494264 9.999768 8.124590 7.291091 8.226951 27 C 12.760330 11.322609 9.360021 8.550769 9.422804 28 C 13.024846 11.762104 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721295 9.588313 7.357751 6.558975 7.239126 31 C 14.398515 13.170088 10.990358 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275522 4.929600 33 H 3.147698 1.080313 2.846973 3.368095 4.164555 34 H 4.487374 3.741656 3.832506 2.795765 2.180895 35 H 6.034948 6.692155 6.194104 5.448941 3.885063 36 H 5.947646 5.248842 2.897709 2.194042 2.665967 37 H 9.645535 7.894580 6.547244 5.672514 6.789783 38 H 11.467299 9.835042 8.168959 7.337276 8.364277 39 H 13.628241 12.107558 10.241323 9.438125 10.353610 40 H 12.455446 11.499233 9.150811 8.426980 8.943109 41 H 10.016140 9.045455 6.721298 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767488 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988591 22 C 4.475048 5.641374 6.060756 5.465131 4.278792 23 C 6.407965 7.592674 8.190915 7.761123 6.643892 24 C 6.518111 7.594713 7.960617 7.363560 6.287374 25 C 7.821817 8.807568 9.052834 8.396675 7.400249 26 C 8.936828 9.957272 10.296921 9.712482 8.709208 27 C 10.162035 11.118605 11.366796 10.739282 9.793526 28 C 10.404164 11.260064 11.336770 10.614721 9.749944 29 C 9.470538 10.263770 10.225157 9.429956 8.605567 30 C 8.146452 8.998033 9.027804 8.249651 7.355557 31 C 11.763445 12.570706 12.585922 11.845110 11.033466 32 H 4.996517 5.235852 5.486079 5.386813 5.083804 33 H 4.296598 5.442742 6.347390 6.234883 5.234997 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852676 4.840360 3.892217 2.682866 37 H 7.263801 8.453471 9.130948 8.773121 7.671966 38 H 8.977362 10.065901 10.544652 10.049569 9.003873 39 H 11.040445 12.020243 12.329368 11.745665 10.789635 40 H 9.890994 10.587158 10.407675 9.547449 8.813574 41 H 7.487255 8.272013 8.187397 7.333489 6.476632 42 H 4.065054 5.019992 5.103280 4.179692 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216522 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014255 11.358262 33 H 4.651906 5.283632 6.628019 7.230460 8.675853 34 H 3.870692 4.582668 6.217557 6.558839 7.926748 35 H 6.001077 7.048098 9.122688 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502015 5.234161 5.407121 6.721373 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498075 13.747715 13.963596 12.959643 11.630601 33 H 9.530009 10.881056 11.436657 10.743299 9.373942 34 H 8.925863 10.206575 10.589868 9.770299 8.426569 35 H 11.125988 12.148527 12.065371 10.938643 9.797698 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466582 9.573210 8.551175 7.264171 43 H 7.733785 8.983288 9.337815 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855343 4.163681 0.000000 34 H 11.975954 5.215721 3.842606 0.000000 35 H 13.269943 6.135911 7.332413 4.262471 0.000000 36 H 8.629826 6.780741 5.429460 4.509843 5.818838 37 H 6.599721 10.698043 7.239598 6.963512 10.046323 38 H 4.577035 12.501069 9.261634 8.836066 11.402329 39 H 2.671658 14.634856 11.600122 11.016270 13.111383 40 H 2.674216 13.300083 11.371110 10.291478 11.063147 41 H 4.594839 10.879700 8.942905 7.882158 8.945384 42 H 10.896145 4.584379 3.830808 4.536834 6.142230 43 H 10.712072 5.131586 2.761816 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083291 8.492085 10.401463 8.886586 43 H 3.318042 6.064251 7.698187 9.807387 9.053699 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663132476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000067 -0.000039 0.000023 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2905 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000845 0.000000195 0.000000351 2 9 -0.000001395 -0.000001487 0.000000628 3 9 -0.000001369 -0.000000153 -0.000000673 4 8 0.000000140 -0.000000056 0.000000020 5 1 -0.000000080 -0.000000351 0.000000351 6 7 -0.000000812 0.000000133 -0.000000621 7 7 -0.000001405 0.000000147 -0.000000859 8 7 -0.000000605 0.000000181 -0.000000649 9 7 0.000000473 0.000000133 0.000000023 10 7 0.000001954 0.000000562 0.000000343 11 6 -0.000001441 0.000000181 -0.000000783 12 6 -0.000000774 0.000000310 -0.000000384 13 6 -0.000000602 0.000000358 -0.000000482 14 6 -0.000000509 0.000000055 -0.000000194 15 6 -0.000000735 -0.000000592 0.000000127 16 6 -0.000000939 -0.000000728 0.000000228 17 6 -0.000001326 -0.000000992 0.000000438 18 6 -0.000001700 -0.000001290 0.000000139 19 6 -0.000001810 -0.000000727 -0.000000133 20 6 -0.000001189 -0.000000296 -0.000000065 21 6 -0.000000183 0.000000012 -0.000000233 22 6 0.000000333 0.000000138 0.000000080 23 6 0.000001237 0.000000218 0.000000334 24 6 0.000000857 0.000000246 0.000000389 25 6 0.000001213 0.000000347 0.000000226 26 6 0.000001726 0.000000439 0.000000372 27 6 0.000001918 0.000000569 0.000000481 28 6 0.000001598 0.000000400 0.000000232 29 6 0.000000983 0.000000334 0.000000232 30 6 0.000000856 0.000000174 0.000000070 31 6 0.000001688 0.000000573 0.000000486 32 1 -0.000001764 0.000000022 -0.000000920 33 1 -0.000000186 0.000000283 -0.000000342 34 1 -0.000000636 -0.000000818 0.000000428 35 1 -0.000002112 -0.000001417 0.000000336 36 1 -0.000000473 0.000000088 -0.000000272 37 1 0.000001664 0.000000234 0.000000580 38 1 0.000002002 0.000000376 0.000000533 39 1 0.000002321 0.000000523 0.000000639 40 1 0.000000748 0.000000353 0.000000047 41 1 0.000000409 0.000000243 -0.000000032 42 1 -0.000000755 0.000000485 -0.000000807 43 1 -0.000000162 0.000000593 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000041 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 54 DE= -4.14D-11 DEPred=-1.33D-11 R= 3.11D+00 Trust test= 3.11D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00088 0.00266 0.00399 0.00432 0.00679 Eigenvalues --- 0.01172 0.01513 0.01539 0.01705 0.01794 Eigenvalues --- 0.01821 0.01840 0.01950 0.02059 0.02073 Eigenvalues --- 0.02076 0.02104 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02193 0.02211 0.02217 0.02255 Eigenvalues --- 0.02354 0.02438 0.02455 0.02507 0.02528 Eigenvalues --- 0.02626 0.04234 0.04688 0.04791 0.05445 Eigenvalues --- 0.05549 0.06380 0.06590 0.07068 0.07355 Eigenvalues --- 0.07547 0.08420 0.09378 0.11772 0.12662 Eigenvalues --- 0.15051 0.15710 0.15822 0.15931 0.15972 Eigenvalues --- 0.15998 0.16006 0.16008 0.16036 0.16164 Eigenvalues --- 0.16230 0.16438 0.18808 0.21118 0.22036 Eigenvalues --- 0.22644 0.22983 0.23089 0.23698 0.23761 Eigenvalues --- 0.23868 0.24250 0.24738 0.24797 0.24984 Eigenvalues --- 0.25052 0.25247 0.25728 0.25885 0.26460 Eigenvalues --- 0.27610 0.28635 0.32119 0.33479 0.34340 Eigenvalues --- 0.34357 0.34847 0.34976 0.35237 0.35327 Eigenvalues --- 0.35368 0.35393 0.35448 0.35563 0.35814 Eigenvalues --- 0.35863 0.35990 0.36405 0.37097 0.40177 Eigenvalues --- 0.40499 0.41053 0.41371 0.41965 0.42502 Eigenvalues --- 0.43220 0.44282 0.44993 0.45651 0.45950 Eigenvalues --- 0.46540 0.46656 0.46803 0.47345 0.48837 Eigenvalues --- 0.49513 0.50658 0.51661 0.52448 0.52733 Eigenvalues --- 0.53878 0.54437 0.55103 0.56506 0.57162 Eigenvalues --- 0.60219 0.65965 1.27027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.98843823D-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: 0.53887 0.46113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002135 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 -0.00000 2.61306 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 -0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 0.00000 1.91601 A6 2.11196 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 -0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 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0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 -0.00000 0.00000 -0.00000 2.00062 D42 -1.08220 -0.00000 -0.00000 0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 -0.00000 0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 -0.00000 0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00001 -0.00000 0.00000 0.09542 D46 -3.03485 0.00000 0.00000 -0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00001 -0.00000 0.00001 -1.95770 D48 1.19520 0.00000 0.00000 -0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00001 -0.00000 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 -0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 -0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 -0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 -0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 -0.00000 0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 -0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 0.00000 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-0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-9.194929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413159 1.487258 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742696 5.923940 5.048035 5 1 0 1.796870 5.734404 4.989638 6 7 0 5.148898 6.094981 1.614905 7 7 0 4.904318 8.154308 2.517143 8 7 0 4.749821 7.200359 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323072 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579151 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061488 6.428831 12.130128 27 6 0 0.705959 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205825 35 1 0 -0.319264 9.997033 1.682660 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599214 4.618043 9.947929 38 1 0 1.181542 5.359942 11.990851 39 1 0 0.549120 6.204889 14.203632 40 1 0 0.635261 10.238396 12.701899 41 1 0 1.270349 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015473 6.929214 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045717 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439248 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607473 4.195884 4.770213 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555886 11.586459 11.712372 11.627775 11 C 7.252361 5.495354 4.847934 4.596917 5.172719 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266695 5.828260 2.986493 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478391 17 C 6.301852 1.345108 4.093970 4.176475 3.809926 18 C 7.039426 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980109 23 C 1.685351 8.356830 6.605692 4.426671 4.360061 24 C 2.559463 8.495999 6.070922 4.893696 4.867577 25 C 3.989952 9.716623 7.075312 6.352774 6.303237 26 C 4.677054 10.781485 8.429561 7.296398 7.211768 27 C 6.055452 11.955314 9.444492 8.636676 8.544947 28 C 6.760643 12.169645 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095256 8.401958 8.359092 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476618 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128195 33 H 4.994110 6.004485 5.570107 2.733116 3.434792 34 H 4.728573 2.553337 4.533217 2.447051 1.973291 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121780 7.673495 5.198258 5.086254 38 H 4.387434 10.811848 8.814649 7.138487 7.038170 39 H 6.741423 12.805466 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228085 9.035345 9.006345 41 H 4.959978 9.332161 5.951851 6.591663 6.598611 42 H 4.929373 6.230372 2.321319 3.301655 4.062582 43 H 3.917984 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633139 12.044130 16 C 4.466330 3.853277 3.562976 5.554149 12.879484 17 C 5.175834 4.475798 4.551806 6.587126 13.653604 18 C 5.878885 4.697022 5.042467 6.827818 13.627437 19 C 5.858569 4.228432 4.604944 6.124828 12.875601 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717623 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601589 6.056179 7.743463 14.279685 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707838 38 H 11.132855 10.555505 9.428076 4.074916 5.627906 39 H 13.403212 12.623074 11.578179 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020542 26 C 11.494253 9.999753 8.124576 7.291090 8.226960 27 C 12.760321 11.322595 9.360009 8.550768 9.422812 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558976 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894571 6.547238 5.672514 6.789787 38 H 11.467282 9.835020 8.168937 7.337272 8.364287 39 H 13.628227 12.107540 10.241306 9.438123 10.353621 40 H 12.455456 11.499239 9.150820 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969518 4.258899 2.988590 22 C 4.475053 5.641379 6.060759 5.465133 4.278793 23 C 6.407973 7.592683 8.190923 7.761127 6.643894 24 C 6.518119 7.594723 7.960625 7.363564 6.287377 25 C 7.821826 8.807579 9.052844 8.396681 7.400252 26 C 8.936846 9.957294 10.296941 9.712494 8.709215 27 C 10.162053 11.118628 11.366817 10.739295 9.793533 28 C 10.404175 11.260077 11.336782 10.614728 9.749949 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998032 9.027802 8.249650 7.355557 31 C 11.763456 12.570720 12.585935 11.845117 11.033471 32 H 4.996511 5.235848 5.486081 5.386821 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263810 8.453481 9.130955 8.773125 7.671968 38 H 8.977385 10.065932 10.544679 10.049586 9.003881 39 H 11.040468 12.020272 12.329395 11.745682 10.789644 40 H 9.890992 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217567 6.558849 7.926758 35 H 6.001077 7.048102 9.122696 8.858996 9.887607 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108008 5.916497 7.110854 43 H 2.776042 3.502009 5.234151 5.407111 6.721363 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529993 10.881040 11.436648 10.743297 9.373941 34 H 8.925882 10.206594 10.589880 9.770302 8.426570 35 H 11.126011 12.148551 12.065384 10.938643 9.797696 36 H 6.254017 7.325305 7.312779 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317055 9.466569 9.573206 8.551181 7.264178 43 H 7.733762 8.983267 9.337805 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215710 3.842615 0.000000 35 H 13.269957 6.135915 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963523 10.046331 38 H 4.577036 12.501053 9.261610 8.836092 11.402361 39 H 2.671658 14.634845 11.600101 11.016295 13.111415 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879711 8.942912 7.882150 8.945367 42 H 10.896142 4.584380 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492062 10.401445 8.886599 43 H 3.318042 6.064241 7.698153 9.807359 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682327 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661281960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000031 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1735 548. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000859 0.000000123 0.000000299 2 9 -0.000001373 -0.000001462 0.000000689 3 9 -0.000001278 -0.000000045 -0.000000553 4 8 -0.000000003 -0.000000087 0.000000079 5 1 0.000000020 -0.000000372 0.000000348 6 7 -0.000000960 0.000000163 -0.000000612 7 7 -0.000001317 0.000000161 -0.000000777 8 7 -0.000000797 0.000000309 -0.000000619 9 7 0.000000445 0.000000196 0.000000048 10 7 0.000001920 0.000000577 0.000000381 11 6 -0.000001397 0.000000082 -0.000000766 12 6 -0.000000593 0.000000252 -0.000000489 13 6 -0.000000527 0.000000364 -0.000000611 14 6 -0.000000382 -0.000000009 -0.000000174 15 6 -0.000000889 -0.000000430 -0.000000043 16 6 -0.000000900 -0.000000776 0.000000289 17 6 -0.000001347 -0.000001128 0.000000388 18 6 -0.000001750 -0.000001118 0.000000207 19 6 -0.000001737 -0.000000793 -0.000000127 20 6 -0.000001317 -0.000000430 -0.000000239 21 6 -0.000000183 0.000000067 -0.000000151 22 6 0.000000312 0.000000092 0.000000061 23 6 0.000001244 0.000000200 0.000000387 24 6 0.000000956 0.000000224 0.000000229 25 6 0.000001170 0.000000321 0.000000277 26 6 0.000001695 0.000000385 0.000000474 27 6 0.000001892 0.000000493 0.000000482 28 6 0.000001554 0.000000447 0.000000351 29 6 0.000001026 0.000000347 0.000000173 30 6 0.000000837 0.000000316 0.000000128 31 6 0.000001771 0.000000507 0.000000324 32 1 -0.000001785 0.000000029 -0.000000870 33 1 -0.000000179 0.000000276 -0.000000344 34 1 -0.000000606 -0.000000784 0.000000433 35 1 -0.000002065 -0.000001432 0.000000326 36 1 -0.000000463 0.000000084 -0.000000293 37 1 0.000001654 0.000000250 0.000000559 38 1 0.000001974 0.000000407 0.000000557 39 1 0.000002313 0.000000534 0.000000605 40 1 0.000000765 0.000000351 0.000000037 41 1 0.000000424 0.000000227 -0.000000011 42 1 -0.000000804 0.000000455 -0.000000797 43 1 -0.000000179 0.000000627 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 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 55 DE= -3.14D-11 DEPred=-9.19D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00100 0.00268 0.00395 0.00412 0.00652 Eigenvalues --- 0.01169 0.01512 0.01543 0.01707 0.01797 Eigenvalues --- 0.01835 0.01854 0.01917 0.02053 0.02074 Eigenvalues --- 0.02075 0.02115 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02195 0.02211 0.02217 0.02259 Eigenvalues --- 0.02363 0.02439 0.02456 0.02507 0.02527 Eigenvalues --- 0.02621 0.04227 0.04659 0.04783 0.05423 Eigenvalues --- 0.05545 0.06350 0.06584 0.07116 0.07359 Eigenvalues --- 0.07534 0.08422 0.09369 0.11841 0.12673 Eigenvalues --- 0.15109 0.15701 0.15821 0.15933 0.15967 Eigenvalues --- 0.15999 0.16006 0.16008 0.16031 0.16164 Eigenvalues --- 0.16212 0.16432 0.18810 0.21161 0.22037 Eigenvalues --- 0.22646 0.22995 0.23107 0.23675 0.23718 Eigenvalues --- 0.23867 0.24219 0.24724 0.24796 0.24961 Eigenvalues --- 0.25041 0.25255 0.25725 0.25885 0.26444 Eigenvalues --- 0.27605 0.28618 0.32132 0.33506 0.34332 Eigenvalues --- 0.34403 0.34838 0.34977 0.35236 0.35326 Eigenvalues --- 0.35367 0.35396 0.35448 0.35563 0.35815 Eigenvalues --- 0.35852 0.35998 0.36293 0.37045 0.40151 Eigenvalues --- 0.40460 0.40909 0.41344 0.41938 0.42500 Eigenvalues --- 0.43230 0.44246 0.44970 0.45661 0.45847 Eigenvalues --- 0.46529 0.46651 0.46788 0.47345 0.48805 Eigenvalues --- 0.49479 0.50636 0.51644 0.52388 0.52615 Eigenvalues --- 0.53887 0.54481 0.55078 0.56503 0.57230 Eigenvalues --- 0.60262 0.66062 1.27020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.71181002D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97394760D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001923 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09542 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.929971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796883 5.734398 4.989641 6 7 0 5.148896 6.094992 1.614897 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893852 5.982668 2.904667 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391219 3.246316 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407849 9.498253 2.323079 19 6 0 1.253121 10.183136 3.174633 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705924 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910863 0.474996 33 1 0 4.805657 5.068017 3.472743 34 1 0 1.178597 6.308523 3.205834 35 1 0 -0.319278 9.997018 1.682669 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947931 38 1 0 1.181482 5.359938 11.990838 39 1 0 0.549058 6.204888 14.203617 40 1 0 0.635315 10.238401 12.701909 41 1 0 1.270406 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659065 5.607468 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627773 11 C 7.252365 5.495360 4.847928 4.596920 5.172720 12 C 5.556667 5.620058 4.973686 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701980 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075312 6.352774 6.303236 26 C 4.677055 10.781459 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760643 12.169630 9.299060 9.129059 9.056293 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019040 6.992274 31 C 8.184573 13.476602 10.543410 10.553626 10.473622 32 H 8.297048 5.787349 5.420709 5.614280 6.128197 33 H 4.994116 6.004480 5.570103 2.733114 3.434788 34 H 4.728567 2.553336 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811812 8.814653 7.138488 7.038160 39 H 6.741424 12.805431 10.470921 9.418900 9.309982 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951847 6.591663 6.598620 42 H 4.929376 6.230374 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304214 2.948238 4.633136 12.044124 16 C 4.466330 3.853282 3.562977 5.554143 12.879474 17 C 5.175832 4.475802 4.551807 6.587119 13.653590 18 C 5.878880 4.697024 5.042466 6.827812 13.627423 19 C 5.858563 4.228431 4.604941 6.124824 12.875592 20 C 5.189939 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851545 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282518 4.214527 3.689693 5.763100 13.109404 35 H 6.717986 5.601591 6.056178 7.743455 14.279669 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428094 4.074917 5.627906 39 H 13.403225 12.623085 11.578193 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238057 5.729032 5.117692 4.364875 2.800600 19 C 5.067297 5.565226 4.441377 3.859027 2.422322 20 C 4.526780 4.649193 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606587 5.685381 4.788729 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999766 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360020 8.550769 9.422804 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239125 31 C 14.398514 13.170086 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164559 34 H 4.487372 3.741658 3.832506 2.795766 2.180895 35 H 6.034952 6.692160 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672515 6.789783 38 H 11.467297 9.835039 8.168957 7.337275 8.364277 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943109 41 H 10.016141 9.045456 6.721299 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278792 23 C 6.407966 7.592675 8.190915 7.761122 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821818 8.807569 9.052834 8.396674 7.400248 26 C 8.936830 9.957273 10.296922 9.712481 8.709208 27 C 10.162037 11.118607 11.366797 10.739282 9.793526 28 C 10.404165 11.260065 11.336770 10.614720 9.749944 29 C 9.470539 10.263770 10.225156 9.429954 8.605566 30 C 8.146452 8.998032 9.027802 8.249650 7.355556 31 C 11.763446 12.570707 12.585922 11.845109 11.033466 32 H 4.996516 5.235852 5.486081 5.386817 5.083806 33 H 4.296603 5.442748 6.347396 6.234888 5.235001 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130947 8.773120 7.671966 38 H 8.977364 10.065904 10.544653 10.049569 9.003872 39 H 11.040448 12.020245 12.329370 11.745665 10.789635 40 H 9.890995 10.587157 10.407673 9.547447 8.813573 41 H 7.487255 8.272012 8.187394 7.333487 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159406 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217558 6.558841 7.926750 35 H 6.001076 7.048097 9.122687 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776044 3.502014 5.234160 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530007 10.881053 11.436656 10.743298 9.373941 34 H 8.925865 10.206577 10.589870 9.770300 8.426570 35 H 11.125988 12.148527 12.065370 10.938641 9.797696 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317068 9.466580 9.573210 8.551175 7.264172 43 H 7.733782 8.983285 9.337813 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975956 5.215718 3.842612 0.000000 35 H 13.269942 6.135915 7.332420 4.262470 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046322 38 H 4.577035 12.501066 9.261630 8.836069 11.402330 39 H 2.671658 14.634854 11.600119 11.016273 13.111383 40 H 2.674216 13.300084 11.371110 10.291479 11.063144 41 H 4.594840 10.879702 8.942905 7.882158 8.945380 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712070 5.131587 2.761814 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698183 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662717309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000027 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1975 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2168 1837. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000856 0.000000160 0.000000304 2 9 -0.000001389 -0.000001475 0.000000663 3 9 -0.000001331 -0.000000100 -0.000000621 4 8 0.000000060 -0.000000060 0.000000052 5 1 -0.000000026 -0.000000364 0.000000349 6 7 -0.000000890 0.000000126 -0.000000581 7 7 -0.000001358 0.000000181 -0.000000817 8 7 -0.000000706 0.000000227 -0.000000641 9 7 0.000000448 0.000000148 0.000000061 10 7 0.000001935 0.000000572 0.000000366 11 6 -0.000001421 0.000000138 -0.000000775 12 6 -0.000000679 0.000000264 -0.000000451 13 6 -0.000000557 0.000000373 -0.000000541 14 6 -0.000000441 -0.000000020 -0.000000168 15 6 -0.000000818 -0.000000468 0.000000029 16 6 -0.000000925 -0.000000770 0.000000260 17 6 -0.000001333 -0.000001062 0.000000407 18 6 -0.000001732 -0.000001206 0.000000167 19 6 -0.000001765 -0.000000755 -0.000000125 20 6 -0.000001244 -0.000000368 -0.000000136 21 6 -0.000000184 0.000000043 -0.000000173 22 6 0.000000329 0.000000113 0.000000046 23 6 0.000001236 0.000000218 0.000000384 24 6 0.000000923 0.000000251 0.000000295 25 6 0.000001188 0.000000319 0.000000249 26 6 0.000001713 0.000000419 0.000000420 27 6 0.000001914 0.000000502 0.000000467 28 6 0.000001576 0.000000436 0.000000287 29 6 0.000001007 0.000000346 0.000000182 30 6 0.000000838 0.000000245 0.000000105 31 6 0.000001726 0.000000546 0.000000423 32 1 -0.000001775 0.000000029 -0.000000898 33 1 -0.000000179 0.000000294 -0.000000356 34 1 -0.000000617 -0.000000807 0.000000424 35 1 -0.000002087 -0.000001420 0.000000328 36 1 -0.000000467 0.000000082 -0.000000285 37 1 0.000001656 0.000000248 0.000000564 38 1 0.000001991 0.000000397 0.000000549 39 1 0.000002319 0.000000526 0.000000629 40 1 0.000000753 0.000000355 0.000000043 41 1 0.000000414 0.000000235 -0.000000022 42 1 -0.000000784 0.000000472 -0.000000803 43 1 -0.000000174 0.000000612 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 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 0.000000019 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 56 DE= 5.14D-11 DEPred=-1.93D-12 R=-2.66D+01 Trust test=-2.66D+01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00398 0.00425 0.00672 Eigenvalues --- 0.01171 0.01514 0.01541 0.01707 0.01796 Eigenvalues --- 0.01831 0.01842 0.01945 0.02058 0.02073 Eigenvalues --- 0.02076 0.02105 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02194 0.02211 0.02217 0.02259 Eigenvalues --- 0.02356 0.02438 0.02456 0.02508 0.02528 Eigenvalues --- 0.02628 0.04228 0.04676 0.04788 0.05440 Eigenvalues --- 0.05548 0.06375 0.06589 0.07078 0.07354 Eigenvalues --- 0.07544 0.08420 0.09374 0.11791 0.12668 Eigenvalues --- 0.15074 0.15709 0.15822 0.15929 0.15971 Eigenvalues --- 0.15998 0.16006 0.16008 0.16035 0.16166 Eigenvalues --- 0.16221 0.16424 0.18797 0.21161 0.22036 Eigenvalues --- 0.22646 0.22986 0.23091 0.23694 0.23742 Eigenvalues --- 0.23869 0.24241 0.24741 0.24795 0.24977 Eigenvalues --- 0.25048 0.25249 0.25737 0.25889 0.26458 Eigenvalues --- 0.27607 0.28625 0.32119 0.33481 0.34330 Eigenvalues --- 0.34364 0.34841 0.34977 0.35237 0.35328 Eigenvalues --- 0.35368 0.35394 0.35448 0.35564 0.35816 Eigenvalues --- 0.35862 0.35993 0.36356 0.37066 0.40175 Eigenvalues --- 0.40498 0.40991 0.41401 0.41948 0.42502 Eigenvalues --- 0.43212 0.44266 0.44990 0.45656 0.45925 Eigenvalues --- 0.46550 0.46658 0.46804 0.47348 0.48827 Eigenvalues --- 0.49501 0.50660 0.51665 0.52428 0.52684 Eigenvalues --- 0.53891 0.54439 0.55131 0.56468 0.57160 Eigenvalues --- 0.60227 0.65934 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.82942910D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01860337D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002990 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 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0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 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1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 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0.00004 0.00004 0.06450 D82 -3.07667 0.00000 0.00000 0.00004 0.00004 -3.07662 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.220662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198779 5.352531 7.722977 2 9 0 -0.353016 7.413167 1.487247 3 9 0 2.966463 10.152439 4.811433 4 8 0 2.742688 5.923941 5.048033 5 1 0 1.796862 5.734407 4.989636 6 7 0 5.148900 6.094974 1.614911 7 7 0 4.904319 8.154303 2.517146 8 7 0 4.749820 7.200356 3.460388 9 7 0 1.889744 7.722706 8.747284 10 7 0 -0.115156 9.158091 15.936222 11 6 0 5.141990 7.441102 1.432343 12 6 0 4.893849 5.982655 2.904679 13 6 0 4.426359 7.547103 4.820150 14 6 0 2.929922 7.315457 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391232 3.246302 17 6 0 0.432558 8.101839 2.334548 18 6 0 0.407866 9.498271 2.323065 19 6 0 1.253134 10.183148 3.174626 20 6 0 2.054954 9.486350 4.035990 21 6 0 2.579145 7.838790 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759240 5.500523 9.343258 24 6 0 1.640887 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061506 6.428831 12.130132 27 6 0 0.705979 6.897849 13.384429 28 6 0 0.550903 8.274386 13.592692 29 6 0 0.755639 9.173219 12.537141 30 6 0 1.110412 8.693788 11.287467 31 6 0 0.183581 8.762083 14.885459 32 1 0 5.323334 7.910841 0.475005 33 1 0 4.805650 5.068005 3.472758 34 1 0 1.178596 6.308536 3.205818 35 1 0 -0.319255 9.997040 1.682651 36 1 0 2.596127 8.916411 6.601153 37 1 0 1.599208 4.618043 9.947929 38 1 0 1.181575 5.359943 11.990858 39 1 0 0.549155 6.204889 14.203641 40 1 0 0.635234 10.238392 12.701895 41 1 0 1.270319 9.380669 10.464045 42 1 0 4.681291 8.595158 4.962325 43 1 0 5.015467 6.929212 5.502411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823702 5.659064 5.607477 4.195883 4.770214 7 N 6.501580 5.408284 3.607157 4.006563 4.650311 8 N 5.300182 5.475171 3.704116 2.859795 3.634221 9 N 2.600468 7.604861 4.749089 4.200895 4.252279 10 N 9.343125 14.555900 11.586460 11.712372 11.627776 11 C 7.252358 5.495351 4.847938 4.596916 5.172719 12 C 5.556658 5.620060 4.973693 3.037253 3.741657 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464192 2.521484 16 C 5.019727 2.345564 3.633169 2.789978 2.478392 17 C 6.301856 1.345108 4.093970 4.176474 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835411 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632858 4.186568 2.862903 2.980109 23 C 1.685351 8.356838 6.605691 4.426671 4.360063 24 C 2.559463 8.496007 6.070922 4.893696 4.867579 25 C 3.989952 9.716633 7.075312 6.352773 6.303238 26 C 4.677053 10.781502 8.429560 7.296397 7.211773 27 C 6.055452 11.955332 9.444491 8.636676 8.544950 28 C 6.760642 12.169657 9.299060 9.129058 9.056295 29 C 6.313199 11.243978 8.095257 8.401958 8.359091 30 C 5.005410 9.991293 6.892867 7.019039 6.992269 31 C 8.184572 13.476631 10.543412 10.553626 10.473625 32 H 8.297041 5.787336 5.420720 5.614276 6.128194 33 H 4.994105 6.004487 5.570110 2.733117 3.434795 34 H 4.728578 2.553337 4.533217 2.447051 1.973293 35 H 8.024805 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091734 2.206358 3.374690 3.655265 37 H 2.418546 9.121788 7.673494 5.198258 5.086256 38 H 4.387433 10.811870 8.814647 7.138486 7.038176 39 H 6.741422 12.805488 10.470917 9.418900 9.309995 40 H 7.148842 11.607191 8.228087 9.035345 9.006343 41 H 4.959978 9.332158 5.951853 6.591663 6.598608 42 H 4.929371 6.230370 2.321320 3.301655 4.062582 43 H 3.917980 6.721336 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796208 14.317634 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633142 12.044134 16 C 4.466330 3.853274 3.562975 5.554154 12.879492 17 C 5.175835 4.475795 4.551805 6.587132 13.653614 18 C 5.878887 4.697021 5.042468 6.827824 13.627447 19 C 5.858573 4.228433 4.604946 6.124831 12.875608 20 C 5.189947 3.492866 3.580417 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459936 7.970563 6.814775 2.304412 7.769063 24 C 8.869257 8.021123 7.003899 1.338563 6.855551 25 C 10.291815 9.329585 8.367543 2.436251 5.384959 26 C 11.286635 10.495426 9.453220 3.715340 4.829049 27 C 12.605781 11.717618 10.720576 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213455 3.508884 30 C 10.799146 9.570961 8.760068 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010034 34 H 4.282512 4.214515 3.689687 5.763112 13.109423 35 H 6.717993 5.601588 6.056179 7.743469 14.279698 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177190 8.868225 7.660475 3.341390 7.707836 38 H 11.132844 10.555496 9.428065 4.074915 5.627907 39 H 13.403203 12.623067 11.578170 5.820033 3.487771 40 H 12.667372 11.238222 10.562431 4.851951 3.491562 41 H 10.205212 8.824008 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978242 3.228778 2.077004 4.574820 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341056 3.969518 3.594573 2.565990 1.398191 17 C 4.840381 4.971831 4.736706 3.836324 2.398410 18 C 5.238058 5.729038 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526787 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819945 7.177292 5.635648 4.726992 5.827997 24 C 9.022444 7.606578 5.685373 4.788728 5.745951 25 C 10.386092 9.031817 7.004751 6.157928 7.020546 26 C 11.494247 9.999745 8.124568 7.291089 8.226965 27 C 12.760316 11.322587 9.360002 8.550768 9.422818 28 C 13.024842 11.762093 9.617983 8.834738 9.577038 29 C 12.064693 10.958503 8.698873 7.932127 8.569139 30 C 10.721301 9.588314 7.357757 6.558977 7.239128 31 C 14.398511 13.170077 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487361 3.741656 3.832503 2.795765 2.180895 35 H 6.034954 6.692167 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665968 37 H 9.645525 7.894567 6.547235 5.672515 6.789790 38 H 11.467273 9.835009 8.168926 7.337270 8.364293 39 H 13.628220 12.107530 10.241296 9.438122 10.353627 40 H 12.455460 11.499241 9.150824 8.426984 8.943110 41 H 10.016156 9.045467 6.721317 5.948175 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969519 4.258900 2.988590 22 C 4.475057 5.641383 6.060763 5.465135 4.278794 23 C 6.407979 7.592690 8.190929 7.761131 6.643896 24 C 6.518125 7.594730 7.960631 7.363568 6.287379 25 C 7.821833 8.807588 9.052852 8.396686 7.400255 26 C 8.936856 9.957308 10.296955 9.712503 8.709219 27 C 10.162064 11.118642 11.366831 10.739304 9.793538 28 C 10.404183 11.260087 11.336792 10.614735 9.749953 29 C 9.470545 10.263777 10.225163 9.429960 8.605570 30 C 8.146456 8.998036 9.027806 8.249652 7.355558 31 C 11.763464 12.570731 12.585945 11.845125 11.033475 32 H 4.996508 5.235845 5.486081 5.386823 5.083812 33 H 4.296609 5.442756 6.347405 6.234897 5.235009 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840360 3.892216 2.682865 37 H 7.263816 8.453488 9.130962 8.773129 7.671970 38 H 8.977399 10.065949 10.544696 10.049596 9.003885 39 H 11.040481 12.020290 12.329412 11.745693 10.789649 40 H 9.890993 10.587154 10.407670 9.547445 8.813574 41 H 7.487246 8.271999 8.187381 7.333478 6.476628 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856892 10.014250 11.358257 33 H 4.651907 5.283627 6.628005 7.230448 8.675839 34 H 3.870696 4.582678 6.217573 6.558855 7.926766 35 H 6.001079 7.048106 9.122703 8.859004 9.887617 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776041 3.502006 5.234145 5.407105 6.721356 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747703 13.963594 12.959651 11.630608 33 H 9.529983 10.881031 11.436643 10.743295 9.373940 34 H 8.925893 10.206605 10.589888 9.770307 8.426573 35 H 11.126027 12.148568 12.065396 10.938648 9.797699 36 H 6.254016 7.325304 7.312780 6.220072 4.921224 37 H 2.886189 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317047 9.466562 9.573204 8.551183 7.264181 43 H 7.733749 8.983255 9.337798 8.524619 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855328 4.163681 0.000000 34 H 11.975975 5.215705 3.842615 0.000000 35 H 13.269970 6.135914 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818838 37 H 6.599717 10.698033 7.239583 6.963529 10.046339 38 H 4.577036 12.501045 9.261597 8.836106 11.402381 39 H 2.671658 14.634838 11.600090 11.016309 13.111435 40 H 2.674216 13.300099 11.371114 10.291477 11.063139 41 H 4.594840 10.879717 8.942914 7.882149 8.945364 42 H 10.896139 4.584381 3.830807 4.536830 6.142230 43 H 10.712055 5.131587 2.761811 4.514549 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492050 10.401435 8.886605 43 H 3.318041 6.064235 7.698135 9.807344 9.053712 41 42 43 41 H 0.000000 42 H 6.520788 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660098051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000042 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2361 1505. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000850 0.000000087 0.000000298 2 9 -0.000001363 -0.000001464 0.000000694 3 9 -0.000001264 -0.000000029 -0.000000508 4 8 -0.000000076 -0.000000112 0.000000075 5 1 0.000000084 -0.000000370 0.000000359 6 7 -0.000001059 0.000000133 -0.000000601 7 7 -0.000001269 0.000000195 -0.000000788 8 7 -0.000000902 0.000000299 -0.000000636 9 7 0.000000444 0.000000191 0.000000029 10 7 0.000001907 0.000000585 0.000000405 11 6 -0.000001362 0.000000103 -0.000000745 12 6 -0.000000466 0.000000227 -0.000000516 13 6 -0.000000553 0.000000348 -0.000000611 14 6 -0.000000329 -0.000000001 -0.000000162 15 6 -0.000000912 -0.000000404 -0.000000045 16 6 -0.000000886 -0.000000773 0.000000289 17 6 -0.000001362 -0.000001175 0.000000365 18 6 -0.000001775 -0.000001069 0.000000245 19 6 -0.000001696 -0.000000783 -0.000000099 20 6 -0.000001341 -0.000000464 -0.000000342 21 6 -0.000000190 0.000000075 -0.000000161 22 6 0.000000296 0.000000104 0.000000097 23 6 0.000001266 0.000000225 0.000000372 24 6 0.000000979 0.000000211 0.000000234 25 6 0.000001150 0.000000314 0.000000281 26 6 0.000001707 0.000000373 0.000000452 27 6 0.000001881 0.000000439 0.000000500 28 6 0.000001549 0.000000452 0.000000359 29 6 0.000001039 0.000000391 0.000000138 30 6 0.000000832 0.000000313 0.000000130 31 6 0.000001786 0.000000502 0.000000315 32 1 -0.000001794 0.000000029 -0.000000857 33 1 -0.000000178 0.000000292 -0.000000340 34 1 -0.000000600 -0.000000779 0.000000453 35 1 -0.000002057 -0.000001443 0.000000321 36 1 -0.000000462 0.000000090 -0.000000302 37 1 0.000001651 0.000000254 0.000000538 38 1 0.000001960 0.000000430 0.000000581 39 1 0.000002313 0.000000538 0.000000600 40 1 0.000000767 0.000000348 0.000000037 41 1 0.000000425 0.000000226 0.000000000 42 1 -0.000000809 0.000000448 -0.000000800 43 1 -0.000000182 0.000000643 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 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 0.000000019 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 57 DE= -8.19D-12 DEPred=-4.22D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00105 0.00273 0.00391 0.00412 0.00658 Eigenvalues --- 0.01169 0.01510 0.01541 0.01707 0.01797 Eigenvalues --- 0.01835 0.01846 0.01924 0.02054 0.02074 Eigenvalues --- 0.02075 0.02112 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02195 0.02211 0.02216 0.02258 Eigenvalues --- 0.02365 0.02440 0.02456 0.02508 0.02527 Eigenvalues --- 0.02623 0.04221 0.04656 0.04787 0.05428 Eigenvalues --- 0.05545 0.06357 0.06585 0.07118 0.07359 Eigenvalues --- 0.07538 0.08421 0.09367 0.11807 0.12674 Eigenvalues --- 0.15109 0.15698 0.15824 0.15931 0.15967 Eigenvalues --- 0.15999 0.16006 0.16008 0.16031 0.16164 Eigenvalues --- 0.16206 0.16421 0.18790 0.21166 0.22037 Eigenvalues --- 0.22647 0.22996 0.23097 0.23662 0.23707 Eigenvalues --- 0.23870 0.24217 0.24729 0.24800 0.24962 Eigenvalues --- 0.25042 0.25258 0.25737 0.25887 0.26437 Eigenvalues --- 0.27608 0.28613 0.32119 0.33473 0.34320 Eigenvalues --- 0.34388 0.34836 0.34978 0.35236 0.35327 Eigenvalues --- 0.35368 0.35396 0.35448 0.35564 0.35816 Eigenvalues --- 0.35856 0.35997 0.36261 0.37032 0.40171 Eigenvalues --- 0.40474 0.40932 0.41365 0.41949 0.42502 Eigenvalues --- 0.43218 0.44216 0.44957 0.45660 0.45834 Eigenvalues --- 0.46541 0.46654 0.46793 0.47336 0.48811 Eigenvalues --- 0.49479 0.50654 0.51652 0.52397 0.52616 Eigenvalues --- 0.53897 0.54462 0.55087 0.56457 0.57200 Eigenvalues --- 0.60255 0.65953 1.27011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.37772303D-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= 1.05150367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002997 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00004 -0.00004 -3.08792 D80 0.05419 -0.00000 0.00000 -0.00004 -0.00004 0.05415 D81 0.06450 -0.00000 0.00000 -0.00004 -0.00004 0.06445 D82 -3.07662 -0.00000 0.00000 -0.00004 -0.00004 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.113388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796883 5.734398 4.989642 6 7 0 5.148895 6.094992 1.614897 7 7 0 4.904316 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115174 9.158099 15.936213 11 6 0 5.141983 7.441121 1.432334 12 6 0 4.893851 5.982668 2.904666 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407850 9.498252 2.323079 19 6 0 1.253122 10.183136 3.174632 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579158 7.838787 6.473705 22 6 0 2.214461 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705923 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910864 0.474996 33 1 0 4.805655 5.068017 3.472742 34 1 0 1.178596 6.308523 3.205835 35 1 0 -0.319277 9.997018 1.682668 36 1 0 2.596138 8.916408 6.601154 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181482 5.359938 11.990838 39 1 0 0.549058 6.204888 14.203617 40 1 0 0.635314 10.238401 12.701909 41 1 0 1.270406 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823711 5.659064 5.607467 4.195885 4.770212 7 N 6.501587 5.408296 3.607148 4.006568 4.650314 8 N 5.300189 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555869 11.586458 11.712372 11.627773 11 C 7.252365 5.495360 4.847928 4.596920 5.172721 12 C 5.556668 5.620057 4.973685 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075313 6.352774 6.303235 26 C 4.677055 10.781458 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760644 12.169630 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476602 10.543411 10.553626 10.473622 32 H 8.297049 5.787349 5.420709 5.614281 6.128198 33 H 4.994115 6.004478 5.570102 2.733113 3.434787 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811812 8.814653 7.138488 7.038159 39 H 6.741424 12.805431 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951847 6.591663 6.598620 42 H 4.929375 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369193 15 C 4.484232 3.304214 2.948238 4.633136 12.044124 16 C 4.466329 3.853283 3.562977 5.554143 12.879474 17 C 5.175831 4.475803 4.551806 6.587119 13.653590 18 C 5.878878 4.697024 5.042465 6.827813 13.627424 19 C 5.858561 4.228430 4.604940 6.124825 12.875593 20 C 5.189937 3.492862 3.580411 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851545 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495440 9.453239 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282517 4.214528 3.689692 5.763099 13.109403 35 H 6.717983 5.601590 6.056176 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868233 7.660483 3.341391 7.707840 38 H 11.132872 10.555520 9.428094 4.074917 5.627906 39 H 13.403226 12.623086 11.578193 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228777 2.077004 4.574830 11.838749 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770040 2.560717 1.564291 0.000000 16 C 4.341062 3.969516 3.594575 2.565990 1.398191 17 C 4.840386 4.971826 4.736708 3.836324 2.398409 18 C 5.238056 5.729030 5.117692 4.364875 2.800600 19 C 5.067296 5.565224 4.441377 3.859027 2.422322 20 C 4.526780 4.649192 3.162140 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177303 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999766 8.124588 7.291091 8.226952 27 C 12.760329 11.322607 9.360020 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487373 3.741658 3.832506 2.795765 2.180895 35 H 6.034951 6.692158 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467297 9.835040 8.168957 7.337276 8.364278 39 H 13.628239 12.107556 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943109 41 H 10.016141 9.045456 6.721299 5.948171 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960617 7.363560 6.287374 25 C 7.821818 8.807569 9.052834 8.396675 7.400249 26 C 8.936829 9.957274 10.296922 9.712482 8.709209 27 C 10.162037 11.118607 11.366797 10.739282 9.793527 28 C 10.404165 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263770 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763446 12.570707 12.585923 11.845109 11.033467 32 H 4.996517 5.235852 5.486080 5.386816 5.083805 33 H 4.296601 5.442746 6.347394 6.234886 5.235000 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065904 10.544654 10.049570 9.003873 39 H 11.040447 12.020245 12.329370 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547447 8.813573 41 H 7.487254 8.272012 8.187395 7.333487 6.476632 42 H 4.065054 5.019993 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230459 8.675851 34 H 3.870692 4.582669 6.217558 6.558840 7.926749 35 H 6.001076 7.048098 9.122688 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234160 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530007 10.881054 11.436656 10.743298 9.373941 34 H 8.925864 10.206576 10.589869 9.770300 8.426569 35 H 11.125989 12.148528 12.065371 10.938641 9.797697 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317068 9.466581 9.573210 8.551175 7.264172 43 H 7.733782 8.983286 9.337813 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975956 5.215719 3.842610 0.000000 35 H 13.269943 6.135913 7.332417 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239597 6.963514 10.046323 38 H 4.577035 12.501067 9.261631 8.836068 11.402331 39 H 2.671658 14.634855 11.600120 11.016273 13.111384 40 H 2.674216 13.300084 11.371110 10.291478 11.063145 41 H 4.594840 10.879701 8.942905 7.882157 8.945381 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712070 5.131587 2.761815 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492083 10.401461 8.886587 43 H 3.318042 6.064249 7.698184 9.807384 9.053699 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662838783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000043 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1788 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3081 2933. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000853 0.000000176 0.000000324 2 9 -0.000001391 -0.000001479 0.000000652 3 9 -0.000001344 -0.000000119 -0.000000644 4 8 0.000000097 -0.000000053 0.000000047 5 1 -0.000000054 -0.000000360 0.000000346 6 7 -0.000000850 0.000000138 -0.000000600 7 7 -0.000001379 0.000000163 -0.000000834 8 7 -0.000000661 0.000000214 -0.000000633 9 7 0.000000458 0.000000148 0.000000044 10 7 0.000001944 0.000000566 0.000000352 11 6 -0.000001433 0.000000144 -0.000000780 12 6 -0.000000725 0.000000288 -0.000000431 13 6 -0.000000570 0.000000369 -0.000000524 14 6 -0.000000469 0.000000004 -0.000000182 15 6 -0.000000787 -0.000000519 0.000000060 16 6 -0.000000930 -0.000000756 0.000000251 17 6 -0.000001330 -0.000001031 0.000000419 18 6 -0.000001716 -0.000001239 0.000000153 19 6 -0.000001791 -0.000000748 -0.000000136 20 6 -0.000001223 -0.000000336 -0.000000096 21 6 -0.000000183 0.000000034 -0.000000189 22 6 0.000000332 0.000000118 0.000000056 23 6 0.000001233 0.000000213 0.000000365 24 6 0.000000896 0.000000249 0.000000325 25 6 0.000001200 0.000000331 0.000000242 26 6 0.000001716 0.000000430 0.000000406 27 6 0.000001917 0.000000529 0.000000470 28 6 0.000001584 0.000000420 0.000000266 29 6 0.000000998 0.000000338 0.000000201 30 6 0.000000846 0.000000221 0.000000093 31 6 0.000001709 0.000000558 0.000000452 32 1 -0.000001770 0.000000026 -0.000000905 33 1 -0.000000182 0.000000284 -0.000000349 34 1 -0.000000624 -0.000000810 0.000000422 35 1 -0.000002095 -0.000001418 0.000000333 36 1 -0.000000469 0.000000084 -0.000000279 37 1 0.000001659 0.000000241 0.000000573 38 1 0.000001995 0.000000385 0.000000542 39 1 0.000002319 0.000000526 0.000000633 40 1 0.000000751 0.000000355 0.000000045 41 1 0.000000411 0.000000238 -0.000000025 42 1 -0.000000774 0.000000478 -0.000000803 43 1 -0.000000168 0.000000603 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000816 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 0.000000027 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 58 DE= -4.14D-11 DEPred=-5.11D-12 R= 8.09D+00 Trust test= 8.09D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00398 0.00425 0.00675 Eigenvalues --- 0.01170 0.01513 0.01539 0.01706 0.01795 Eigenvalues --- 0.01826 0.01841 0.01947 0.02059 0.02073 Eigenvalues --- 0.02076 0.02105 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02193 0.02211 0.02217 0.02258 Eigenvalues --- 0.02357 0.02440 0.02456 0.02509 0.02528 Eigenvalues --- 0.02629 0.04222 0.04681 0.04793 0.05448 Eigenvalues --- 0.05549 0.06378 0.06591 0.07081 0.07356 Eigenvalues --- 0.07548 0.08420 0.09376 0.11778 0.12667 Eigenvalues --- 0.15074 0.15709 0.15825 0.15932 0.15972 Eigenvalues --- 0.15998 0.16006 0.16008 0.16036 0.16166 Eigenvalues --- 0.16223 0.16428 0.18807 0.21141 0.22037 Eigenvalues --- 0.22646 0.22987 0.23092 0.23696 0.23750 Eigenvalues --- 0.23867 0.24251 0.24749 0.24794 0.24979 Eigenvalues --- 0.25051 0.25255 0.25749 0.25893 0.26451 Eigenvalues --- 0.27616 0.28626 0.32130 0.33483 0.34333 Eigenvalues --- 0.34368 0.34841 0.34978 0.35237 0.35328 Eigenvalues --- 0.35368 0.35394 0.35448 0.35566 0.35817 Eigenvalues --- 0.35864 0.35994 0.36364 0.37065 0.40202 Eigenvalues --- 0.40505 0.41019 0.41392 0.41969 0.42503 Eigenvalues --- 0.43218 0.44264 0.44991 0.45659 0.45941 Eigenvalues --- 0.46552 0.46659 0.46807 0.47353 0.48857 Eigenvalues --- 0.49499 0.50695 0.51662 0.52442 0.52710 Eigenvalues --- 0.53906 0.54434 0.55122 0.56433 0.57161 Eigenvalues --- 0.60239 0.65949 1.27018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.54260072D-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= 8.96365158D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003905 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08792 0.00000 0.00000 0.00006 0.00006 -3.08786 D80 0.05415 0.00000 0.00000 0.00005 0.00005 0.05420 D81 0.06445 0.00000 0.00000 0.00006 0.00006 0.06451 D82 -3.07667 0.00000 0.00000 0.00006 0.00006 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 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=-7.223898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198773 5.352532 7.722976 2 9 0 -0.353010 7.413173 1.487239 3 9 0 2.966464 10.152440 4.811434 4 8 0 2.742682 5.923942 5.048033 5 1 0 1.796855 5.734410 4.989634 6 7 0 5.148900 6.094970 1.614915 7 7 0 4.904321 8.154299 2.517149 8 7 0 4.749818 7.200353 3.460391 9 7 0 1.889741 7.722707 8.747284 10 7 0 -0.115151 9.158089 15.936225 11 6 0 5.141992 7.441098 1.432347 12 6 0 4.893847 5.982651 2.904683 13 6 0 4.426356 7.547101 4.820152 14 6 0 2.929918 7.315457 5.138502 15 6 0 2.021643 8.094503 4.130965 16 6 0 1.198409 7.391235 3.246297 17 6 0 0.432562 8.101844 2.334542 18 6 0 0.407872 9.498276 2.323059 19 6 0 1.253138 10.183152 3.174623 20 6 0 2.054956 9.486352 4.035988 21 6 0 2.579141 7.838790 6.473702 22 6 0 2.214443 7.117887 7.595908 23 6 0 1.759236 5.500524 9.343258 24 6 0 1.640885 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061522 6.428832 12.130136 27 6 0 0.705997 6.897849 13.384434 28 6 0 0.550906 8.274385 13.592694 29 6 0 0.755626 9.173217 12.537139 30 6 0 1.110398 8.693787 11.287465 31 6 0 0.183585 8.762081 14.885462 32 1 0 5.323340 7.910836 0.475009 33 1 0 4.805645 5.068002 3.472762 34 1 0 1.178596 6.308540 3.205813 35 1 0 -0.319246 9.997046 1.682643 36 1 0 2.596124 8.916411 6.601153 37 1 0 1.599203 4.618044 9.947928 38 1 0 1.181602 5.359945 11.990865 39 1 0 0.549184 6.204890 14.203648 40 1 0 0.635210 10.238390 12.701892 41 1 0 1.270293 9.380667 10.464040 42 1 0 4.681289 8.595155 4.962327 43 1 0 5.015462 6.929209 5.502414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045727 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823700 5.659062 5.607480 4.195883 4.770214 7 N 6.501579 5.408282 3.607159 4.006563 4.650311 8 N 5.300180 5.475170 3.704118 2.859795 3.634222 9 N 2.600469 7.604867 4.749089 4.200895 4.252280 10 N 9.343124 14.555910 11.586460 11.712372 11.627777 11 C 7.252356 5.495348 4.847941 4.596916 5.172719 12 C 5.556656 5.620058 4.973695 3.037253 3.741658 13 C 4.266690 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464192 2.521484 16 C 5.019730 2.345564 3.633169 2.789978 2.478393 17 C 6.301860 1.345108 4.093970 4.176474 3.809928 18 C 7.039434 2.371748 3.628544 5.064847 4.817321 19 C 6.701987 3.619359 2.369721 4.885619 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800300 2.875088 2.392890 2.691254 22 C 1.769991 6.632862 4.186567 2.862903 2.980110 23 C 1.685351 8.356845 6.605691 4.426670 4.360064 24 C 2.559463 8.496014 6.070921 4.893695 4.867580 25 C 3.989951 9.716641 7.075311 6.352773 6.303239 26 C 4.677053 10.781517 8.429559 7.296397 7.211776 27 C 6.055451 11.955346 9.444490 8.636676 8.544953 28 C 6.760642 12.169667 9.299061 9.129058 9.056296 29 C 6.313199 11.243982 8.095258 8.401958 8.359090 30 C 5.005410 9.991295 6.892868 7.019039 6.992268 31 C 8.184571 13.476641 10.543412 10.553626 10.473626 32 H 8.297040 5.787333 5.420723 5.614276 6.128195 33 H 4.994102 6.004486 5.570111 2.733117 3.434795 34 H 4.728581 2.553337 4.533217 2.447050 1.973294 35 H 8.024809 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091735 2.206357 3.374690 3.655264 37 H 2.418547 9.121795 7.673494 5.198258 5.086258 38 H 4.387433 10.811889 8.814645 7.138486 7.038181 39 H 6.741422 12.805506 10.470916 9.418899 9.310000 40 H 7.148842 11.607191 8.228089 9.035345 9.006341 41 H 4.959978 9.332155 5.951855 6.591662 6.598605 42 H 4.929369 6.230369 2.321321 3.301655 4.062582 43 H 3.917976 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934590 6.033584 0.000000 10 N 15.562547 14.362253 13.533185 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522503 12 C 1.319534 2.205980 1.346236 6.796207 14.317631 13 C 3.592256 2.429190 1.440074 4.678420 12.115595 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633144 12.044138 16 C 4.466329 3.853272 3.562973 5.554157 12.879499 17 C 5.175833 4.475793 4.551804 6.587136 13.653623 18 C 5.878887 4.697020 5.042467 6.827828 13.627457 19 C 5.858573 4.228433 4.604946 6.124835 12.875615 20 C 5.189948 3.492867 3.580417 5.033293 12.100940 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851540 1.340486 8.896646 23 C 8.459934 7.970561 6.814773 2.304412 7.769062 24 C 8.869255 8.021122 7.003897 1.338563 6.855551 25 C 10.291813 9.329584 8.367540 2.436251 5.384959 26 C 11.286630 10.495421 9.453215 3.715340 4.829049 27 C 12.605776 11.717614 10.720570 4.856419 3.506367 28 C 13.013785 11.901023 11.020344 5.057156 2.591660 29 C 12.168461 10.892661 10.111040 4.213455 3.508884 30 C 10.799147 9.570964 8.760069 2.828939 4.829960 31 C 14.417880 13.252543 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585631 14.010031 34 H 4.282510 4.214512 3.689685 5.763115 13.109429 35 H 6.717992 5.601586 6.056178 7.743474 14.279710 36 H 6.272143 4.752650 4.177038 2.555344 9.723836 37 H 9.177188 8.868223 7.660472 3.341390 7.707835 38 H 11.132837 10.555489 9.428057 4.074914 5.627907 39 H 13.403197 12.623061 11.578163 5.820032 3.487771 40 H 12.667375 11.238226 10.562434 4.851952 3.491562 41 H 10.205215 8.824013 8.118619 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989544 43 H 3.978242 3.228778 2.077004 4.574816 11.838729 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341054 3.969517 3.594572 2.565990 1.398191 17 C 4.840380 4.971830 4.736706 3.836324 2.398410 18 C 5.238057 5.729037 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421695 22 C 6.831142 5.520468 3.575138 2.567058 3.605105 23 C 8.819942 7.177289 5.635645 4.726992 5.828000 24 C 9.022442 7.606575 5.685370 4.788728 5.745953 25 C 10.386090 9.031815 7.004749 6.157928 7.020549 26 C 11.494243 9.999739 8.124562 7.291088 8.226970 27 C 12.760312 11.322582 9.359996 8.550767 9.422822 28 C 13.024841 11.762090 9.617980 8.834738 9.577042 29 C 12.064695 10.958504 8.698874 7.932128 8.569141 30 C 10.721303 9.588315 7.357758 6.558978 7.239129 31 C 14.398510 13.170074 10.990348 10.229286 10.930842 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487358 3.741654 3.832502 2.795765 2.180895 35 H 6.034952 6.692166 6.194105 5.448940 3.885063 36 H 5.947651 5.248845 2.897710 2.194042 2.665968 37 H 9.645523 7.894563 6.547232 5.672514 6.789792 38 H 11.467266 9.835000 8.168917 7.337269 8.364299 39 H 13.628215 12.107523 10.241289 9.438121 10.353633 40 H 12.455464 11.499243 9.150828 8.426986 8.943110 41 H 10.016160 9.045470 6.721322 5.948177 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831171 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969521 4.258901 2.988591 22 C 4.475060 5.641386 6.060766 5.465137 4.278796 23 C 6.407983 7.592695 8.190934 7.761134 6.643898 24 C 6.518130 7.594736 7.960637 7.363572 6.287381 25 C 7.821838 8.807595 9.052859 8.396691 7.400258 26 C 8.936865 9.957320 10.296966 9.712510 8.709223 27 C 10.162072 11.118654 11.366843 10.739312 9.793542 28 C 10.404188 11.260095 11.336800 10.614741 9.749956 29 C 9.470547 10.263781 10.225166 9.429963 8.605572 30 C 8.146457 8.998038 9.027808 8.249654 7.355560 31 C 11.763470 12.570739 12.585954 11.845131 11.033479 32 H 4.996506 5.235843 5.486080 5.386824 5.083813 33 H 4.296609 5.442755 6.347404 6.234897 5.235010 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840361 3.892217 2.682865 37 H 7.263820 8.453494 9.130967 8.773132 7.671972 38 H 8.977410 10.065964 10.544710 10.049605 9.003890 39 H 11.040491 12.020304 12.329427 11.745702 10.789655 40 H 9.890993 10.587154 10.407671 9.547447 8.813576 41 H 7.487244 8.271996 8.187379 7.333477 6.476628 42 H 4.065051 5.019989 5.103279 4.179694 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856890 10.014249 11.358257 33 H 4.651906 5.283625 6.628002 7.230444 8.675836 34 H 3.870697 4.582681 6.217577 6.558860 7.926771 35 H 6.001080 7.048109 9.122710 8.859011 9.887625 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207807 4.844869 2.713530 2.746423 2.166888 39 H 8.157354 6.875236 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915338 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899154 6.108002 5.916492 7.110848 43 H 2.776040 3.502003 5.234141 5.407101 6.721351 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498057 13.747700 13.963594 12.959653 11.630610 33 H 9.529976 10.881025 11.436639 10.743295 9.373940 34 H 8.925902 10.206614 10.589893 9.770309 8.426575 35 H 11.126041 12.148583 12.065407 10.938653 9.797703 36 H 6.254016 7.325304 7.312780 6.220073 4.921226 37 H 2.886189 4.219585 5.268024 5.307093 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317041 9.466556 9.573202 8.551185 7.264183 43 H 7.733739 8.983246 9.337793 8.524619 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855325 4.163681 0.000000 34 H 11.975981 5.215702 3.842614 0.000000 35 H 13.269981 6.135912 7.332428 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509847 5.818840 37 H 6.599716 10.698031 7.239579 6.963534 10.046345 38 H 4.577036 12.501039 9.261587 8.836118 11.402399 39 H 2.671658 14.634834 11.600082 11.016319 13.111453 40 H 2.674216 13.300103 11.371116 10.291477 11.063141 41 H 4.594840 10.879721 8.942917 7.882147 8.945362 42 H 10.896137 4.584381 3.830807 4.536829 6.142229 43 H 10.712051 5.131587 2.761811 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610470 2.213232 0.000000 39 H 8.327079 4.661735 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110384 4.801784 4.301775 4.958854 2.479314 42 H 2.671492 7.083282 8.492039 10.401427 8.886610 43 H 3.318041 6.064231 7.698120 9.807331 9.053715 41 42 43 41 H 0.000000 42 H 6.520795 0.000000 43 H 6.682340 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659283792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000055 0.000032 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3368 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000842 0.000000085 0.000000304 2 9 -0.000001360 -0.000001464 0.000000691 3 9 -0.000001266 -0.000000035 -0.000000503 4 8 -0.000000075 -0.000000112 0.000000060 5 1 0.000000081 -0.000000370 0.000000364 6 7 -0.000001080 0.000000137 -0.000000626 7 7 -0.000001262 0.000000186 -0.000000785 8 7 -0.000000920 0.000000304 -0.000000648 9 7 0.000000447 0.000000197 0.000000011 10 7 0.000001906 0.000000584 0.000000403 11 6 -0.000001354 0.000000105 -0.000000739 12 6 -0.000000440 0.000000239 -0.000000496 13 6 -0.000000571 0.000000337 -0.000000610 14 6 -0.000000319 0.000000023 -0.000000168 15 6 -0.000000905 -0.000000432 -0.000000020 16 6 -0.000000883 -0.000000761 0.000000283 17 6 -0.000001361 -0.000001177 0.000000364 18 6 -0.000001770 -0.000001065 0.000000257 19 6 -0.000001699 -0.000000790 -0.000000099 20 6 -0.000001337 -0.000000453 -0.000000359 21 6 -0.000000189 0.000000080 -0.000000197 22 6 0.000000287 0.000000096 0.000000139 23 6 0.000001283 0.000000228 0.000000349 24 6 0.000000983 0.000000202 0.000000261 25 6 0.000001142 0.000000327 0.000000272 26 6 0.000001708 0.000000368 0.000000445 27 6 0.000001871 0.000000447 0.000000510 28 6 0.000001553 0.000000440 0.000000353 29 6 0.000001043 0.000000396 0.000000147 30 6 0.000000836 0.000000300 0.000000119 31 6 0.000001785 0.000000506 0.000000327 32 1 -0.000001795 0.000000027 -0.000000858 33 1 -0.000000180 0.000000288 -0.000000334 34 1 -0.000000604 -0.000000780 0.000000460 35 1 -0.000002061 -0.000001446 0.000000323 36 1 -0.000000464 0.000000097 -0.000000299 37 1 0.000001647 0.000000251 0.000000534 38 1 0.000001954 0.000000431 0.000000584 39 1 0.000002311 0.000000539 0.000000598 40 1 0.000000769 0.000000348 0.000000038 41 1 0.000000428 0.000000228 0.000000001 42 1 -0.000000803 0.000000448 -0.000000801 43 1 -0.000000179 0.000000641 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 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 0.000000024 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 59 DE= 5.50D-11 DEPred=-7.22D-12 R=-7.62D+00 Trust test=-7.62D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00108 0.00273 0.00386 0.00412 0.00656 Eigenvalues --- 0.01168 0.01509 0.01541 0.01707 0.01797 Eigenvalues --- 0.01835 0.01842 0.01922 0.02055 0.02074 Eigenvalues --- 0.02076 0.02114 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02260 Eigenvalues --- 0.02372 0.02444 0.02457 0.02508 0.02526 Eigenvalues --- 0.02624 0.04218 0.04659 0.04789 0.05431 Eigenvalues --- 0.05545 0.06360 0.06585 0.07117 0.07365 Eigenvalues --- 0.07537 0.08421 0.09364 0.11814 0.12675 Eigenvalues --- 0.15111 0.15695 0.15819 0.15933 0.15965 Eigenvalues --- 0.15999 0.16006 0.16008 0.16031 0.16164 Eigenvalues --- 0.16202 0.16426 0.18780 0.21151 0.22038 Eigenvalues --- 0.22648 0.22997 0.23102 0.23648 0.23707 Eigenvalues --- 0.23868 0.24215 0.24731 0.24801 0.24960 Eigenvalues --- 0.25042 0.25267 0.25747 0.25890 0.26430 Eigenvalues --- 0.27607 0.28613 0.32120 0.33475 0.34315 Eigenvalues --- 0.34394 0.34834 0.34978 0.35236 0.35328 Eigenvalues --- 0.35368 0.35397 0.35447 0.35566 0.35817 Eigenvalues --- 0.35856 0.35999 0.36236 0.37022 0.40182 Eigenvalues --- 0.40474 0.40936 0.41360 0.41956 0.42502 Eigenvalues --- 0.43227 0.44211 0.44946 0.45663 0.45823 Eigenvalues --- 0.46545 0.46656 0.46793 0.47338 0.48821 Eigenvalues --- 0.49478 0.50672 0.51650 0.52397 0.52616 Eigenvalues --- 0.53911 0.54467 0.55080 0.56426 0.57204 Eigenvalues --- 0.60269 0.65964 1.27008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.17876729D-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= 1.08378488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004030 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00001 0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 -0.00000 0.00000 0.00001 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00001 0.00001 -1.08220 D43 -2.17875 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19520 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00006 -0.00006 -3.08792 D80 0.05420 -0.00000 0.00000 -0.00006 -0.00006 0.05415 D81 0.06451 -0.00000 0.00000 -0.00006 -0.00006 0.06445 D82 -3.07661 -0.00000 0.00000 -0.00006 -0.00006 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.449392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722982 2 9 0 -0.353032 7.413142 1.487274 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796884 5.734397 4.989642 6 7 0 5.148894 6.094994 1.614895 7 7 0 4.904317 8.154319 2.517140 8 7 0 4.749822 7.200368 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141982 7.441123 1.432333 12 6 0 4.893850 5.982669 2.904665 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246317 17 6 0 0.432547 8.101819 2.334567 18 6 0 0.407850 9.498251 2.323079 19 6 0 1.253122 10.183135 3.174632 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343262 24 6 0 1.640895 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061453 6.428830 12.130120 27 6 0 0.705921 6.897850 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755684 9.173225 12.537147 30 6 0 1.110461 8.693792 11.287476 31 6 0 0.183567 8.762089 14.885451 32 1 0 5.323322 7.910866 0.474996 33 1 0 4.805654 5.068017 3.472741 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997016 1.682668 36 1 0 2.596139 8.916408 6.601154 37 1 0 1.599225 4.618041 9.947932 38 1 0 1.181479 5.359938 11.990838 39 1 0 0.549053 6.204888 14.203616 40 1 0 0.635317 10.238402 12.701910 41 1 0 1.270410 9.380674 10.464063 42 1 0 4.681294 8.595167 4.962319 43 1 0 5.015483 6.929222 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659062 5.607466 4.195885 4.770212 7 N 6.501588 5.408297 3.607148 4.006569 4.650315 8 N 5.300190 5.475174 3.704108 2.859797 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847927 4.596921 5.172721 12 C 5.556668 5.620055 4.973684 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356818 6.605692 4.426671 4.360059 24 C 2.559463 8.495987 6.070923 4.893696 4.867575 25 C 3.989952 9.716609 7.075313 6.352774 6.303235 26 C 4.677055 10.781457 8.429564 7.296398 7.211762 27 C 6.055453 11.955286 9.444493 8.636676 8.544941 28 C 6.760644 12.169628 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991288 6.892864 7.019039 6.992274 31 C 8.184573 13.476601 10.543410 10.553626 10.473622 32 H 8.297049 5.787350 5.420708 5.614282 6.128198 33 H 4.994116 6.004475 5.570101 2.733112 3.434785 34 H 4.728566 2.553337 4.533218 2.447051 1.973287 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198258 5.086252 38 H 4.387435 10.811810 8.814654 7.138488 7.038159 39 H 6.741424 12.805429 10.470921 9.418900 9.309981 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917992 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484231 3.304215 2.948237 4.633136 12.044124 16 C 4.466328 3.853284 3.562977 5.554142 12.879473 17 C 5.175829 4.475804 4.551805 6.587119 13.653589 18 C 5.878876 4.697024 5.042464 6.827813 13.627423 19 C 5.858559 4.228429 4.604939 6.124825 12.875593 20 C 5.189936 3.492862 3.580410 5.033288 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286654 10.495441 9.453240 3.715342 4.829049 27 C 12.605798 11.717631 10.720593 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585640 14.010049 34 H 4.282516 4.214530 3.689692 5.763099 13.109402 35 H 6.717981 5.601590 6.056175 7.743457 14.279670 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132873 10.555522 9.428095 4.074918 5.627906 39 H 13.403227 12.623087 11.578194 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770039 2.560717 1.564291 0.000000 16 C 4.341062 3.969514 3.594575 2.565990 1.398191 17 C 4.840385 4.971824 4.736707 3.836324 2.398409 18 C 5.238055 5.729028 5.117691 4.364875 2.800600 19 C 5.067294 5.565222 4.441376 3.859027 2.422322 20 C 4.526779 4.649191 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031828 7.004760 6.157928 7.020538 26 C 11.494263 9.999767 8.124589 7.291091 8.226952 27 C 12.760330 11.322608 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368095 4.164556 34 H 4.487374 3.741656 3.832506 2.795765 2.180895 35 H 6.034949 6.692156 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645535 7.894579 6.547243 5.672514 6.789783 38 H 11.467298 9.835041 8.168959 7.337276 8.364277 39 H 13.628240 12.107557 10.241322 9.438125 10.353611 40 H 12.455447 11.499233 9.150812 8.426980 8.943109 41 H 10.016141 9.045455 6.721299 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988590 22 C 4.475048 5.641374 6.060756 5.465131 4.278792 23 C 6.407965 7.592674 8.190915 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287374 25 C 7.821817 8.807568 9.052834 8.396675 7.400249 26 C 8.936828 9.957272 10.296921 9.712482 8.709208 27 C 10.162036 11.118606 11.366797 10.739282 9.793526 28 C 10.404165 11.260064 11.336770 10.614721 9.749944 29 C 9.470538 10.263770 10.225156 9.429956 8.605567 30 C 8.146452 8.998032 9.027803 8.249651 7.355557 31 C 11.763445 12.570706 12.585922 11.845109 11.033466 32 H 4.996517 5.235852 5.486080 5.386814 5.083805 33 H 4.296599 5.442744 6.347391 6.234884 5.234998 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892217 2.682865 37 H 7.263802 8.453471 9.130948 8.773121 7.671966 38 H 8.977362 10.065902 10.544653 10.049570 9.003873 39 H 11.040446 12.020244 12.329369 11.745665 10.789635 40 H 9.890994 10.587157 10.407675 9.547448 8.813574 41 H 7.487255 8.272013 8.187396 7.333488 6.476632 42 H 4.065054 5.019992 5.103280 4.179693 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014254 11.358261 33 H 4.651906 5.283632 6.628019 7.230459 8.675852 34 H 3.870692 4.582668 6.217557 6.558840 7.926748 35 H 6.001076 7.048098 9.122688 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502015 5.234161 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747715 13.963596 12.959644 11.630601 33 H 9.530008 10.881055 11.436657 10.743298 9.373941 34 H 8.925863 10.206575 10.589869 9.770299 8.426569 35 H 11.125988 12.148527 12.065371 10.938642 9.797698 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466581 9.573210 8.551175 7.264172 43 H 7.733784 8.983287 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215721 3.842608 0.000000 35 H 13.269943 6.135912 7.332415 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698042 7.239597 6.963513 10.046323 38 H 4.577035 12.501068 9.261633 8.836067 11.402330 39 H 2.671658 14.634856 11.600121 11.016271 13.111383 40 H 2.674216 13.300084 11.371110 10.291478 11.063146 41 H 4.594839 10.879701 8.942905 7.882157 8.945383 42 H 10.896145 4.584379 3.830808 4.536834 6.142230 43 H 10.712071 5.131586 2.761816 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083291 8.492084 10.401462 8.886586 43 H 3.318042 6.064250 7.698186 9.807386 9.053699 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663027148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2535 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2848 1377. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000849 0.000000189 0.000000339 2 9 -0.000001395 -0.000001484 0.000000639 3 9 -0.000001360 -0.000000139 -0.000000665 4 8 0.000000125 -0.000000052 0.000000033 5 1 -0.000000074 -0.000000357 0.000000348 6 7 -0.000000825 0.000000138 -0.000000617 7 7 -0.000001394 0.000000149 -0.000000846 8 7 -0.000000628 0.000000196 -0.000000637 9 7 0.000000466 0.000000140 0.000000034 10 7 0.000001951 0.000000563 0.000000344 11 6 -0.000001438 0.000000162 -0.000000787 12 6 -0.000000755 0.000000306 -0.000000401 13 6 -0.000000586 0.000000364 -0.000000499 14 6 -0.000000494 0.000000031 -0.000000192 15 6 -0.000000757 -0.000000562 0.000000099 16 6 -0.000000936 -0.000000741 0.000000238 17 6 -0.000001324 -0.000001005 0.000000430 18 6 -0.000001705 -0.000001270 0.000000143 19 6 -0.000001806 -0.000000736 -0.000000137 20 6 -0.000001202 -0.000000310 -0.000000071 21 6 -0.000000182 0.000000023 -0.000000213 22 6 0.000000334 0.000000126 0.000000068 23 6 0.000001234 0.000000214 0.000000348 24 6 0.000000873 0.000000248 0.000000361 25 6 0.000001208 0.000000340 0.000000232 26 6 0.000001721 0.000000437 0.000000389 27 6 0.000001918 0.000000552 0.000000474 28 6 0.000001593 0.000000408 0.000000245 29 6 0.000000989 0.000000334 0.000000219 30 6 0.000000851 0.000000195 0.000000080 31 6 0.000001695 0.000000568 0.000000475 32 1 -0.000001766 0.000000023 -0.000000914 33 1 -0.000000184 0.000000283 -0.000000346 34 1 -0.000000631 -0.000000815 0.000000424 35 1 -0.000002105 -0.000001416 0.000000336 36 1 -0.000000472 0.000000086 -0.000000275 37 1 0.000001662 0.000000236 0.000000578 38 1 0.000002000 0.000000378 0.000000536 39 1 0.000002320 0.000000524 0.000000637 40 1 0.000000749 0.000000355 0.000000046 41 1 0.000000410 0.000000241 -0.000000029 42 1 -0.000000763 0.000000482 -0.000000804 43 1 -0.000000165 0.000000596 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000817 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 0.000000036 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 60 DE= -3.09D-11 DEPred=-9.45D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00089 0.00267 0.00398 0.00427 0.00676 Eigenvalues --- 0.01169 0.01513 0.01539 0.01706 0.01794 Eigenvalues --- 0.01822 0.01840 0.01950 0.02061 0.02073 Eigenvalues --- 0.02076 0.02105 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02194 0.02211 0.02217 0.02259 Eigenvalues --- 0.02363 0.02443 0.02456 0.02510 0.02529 Eigenvalues --- 0.02632 0.04222 0.04687 0.04797 0.05454 Eigenvalues --- 0.05549 0.06381 0.06593 0.07074 0.07359 Eigenvalues --- 0.07551 0.08420 0.09377 0.11767 0.12666 Eigenvalues --- 0.15068 0.15707 0.15823 0.15933 0.15972 Eigenvalues --- 0.15998 0.16006 0.16009 0.16037 0.16167 Eigenvalues --- 0.16226 0.16433 0.18802 0.21121 0.22037 Eigenvalues --- 0.22646 0.22985 0.23095 0.23697 0.23758 Eigenvalues --- 0.23864 0.24255 0.24757 0.24795 0.24981 Eigenvalues --- 0.25053 0.25262 0.25759 0.25898 0.26449 Eigenvalues --- 0.27618 0.28629 0.32135 0.33486 0.34335 Eigenvalues --- 0.34366 0.34841 0.34978 0.35237 0.35328 Eigenvalues --- 0.35368 0.35394 0.35448 0.35567 0.35818 Eigenvalues --- 0.35866 0.35995 0.36372 0.37064 0.40213 Eigenvalues --- 0.40510 0.41047 0.41388 0.41980 0.42504 Eigenvalues --- 0.43222 0.44266 0.44991 0.45661 0.45954 Eigenvalues --- 0.46556 0.46662 0.46812 0.47359 0.48876 Eigenvalues --- 0.49509 0.50729 0.51662 0.52450 0.52740 Eigenvalues --- 0.53920 0.54428 0.55112 0.56395 0.57155 Eigenvalues --- 0.60245 0.65955 1.27014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.53117148D-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: 0.51767 0.48233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001906 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 -0.00000 2.61306 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 -0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 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0.07523 D59 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 -0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 0.00000 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-0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.293990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722979 2 9 0 -0.353023 7.413158 1.487259 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742697 5.923940 5.048035 5 1 0 1.796871 5.734403 4.989638 6 7 0 5.148898 6.094981 1.614905 7 7 0 4.904317 8.154309 2.517143 8 7 0 4.749821 7.200360 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141986 7.441110 1.432339 12 6 0 4.893851 5.982660 2.904674 13 6 0 4.426363 7.547105 4.820147 14 6 0 2.929928 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432553 8.101832 2.334557 18 6 0 0.407859 9.498264 2.323072 19 6 0 1.253129 10.183143 3.174630 20 6 0 2.054953 9.486346 4.035991 21 6 0 2.579151 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061485 6.428831 12.130127 27 6 0 0.705957 6.897849 13.384423 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755655 9.173221 12.537143 30 6 0 1.110431 8.693789 11.287470 31 6 0 0.183575 8.762086 14.885455 32 1 0 5.323328 7.910850 0.475001 33 1 0 4.805653 5.068010 3.472752 34 1 0 1.178596 6.308531 3.205825 35 1 0 -0.319265 9.997032 1.682660 36 1 0 2.596133 8.916410 6.601154 37 1 0 1.599214 4.618042 9.947930 38 1 0 1.181538 5.359941 11.990850 39 1 0 0.549115 6.204889 14.203631 40 1 0 0.635265 10.238396 12.701900 41 1 0 1.270354 9.380671 10.464051 42 1 0 4.681293 8.595161 4.962322 43 1 0 5.015474 6.929215 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045717 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439248 4.573700 0.966396 0.000000 6 N 6.823706 5.659065 5.607473 4.195884 4.770213 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604854 4.749090 4.200895 4.252278 10 N 9.343125 14.555885 11.586459 11.712372 11.627775 11 C 7.252361 5.495355 4.847934 4.596917 5.172719 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266695 5.828260 2.986493 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019723 2.345564 3.633169 2.789978 2.478391 17 C 6.301851 1.345108 4.093970 4.176475 3.809926 18 C 7.039426 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980109 23 C 1.685351 8.356829 6.605692 4.426671 4.360061 24 C 2.559463 8.495998 6.070922 4.893696 4.867577 25 C 3.989952 9.716622 7.075312 6.352774 6.303237 26 C 4.677054 10.781483 8.429561 7.296398 7.211768 27 C 6.055452 11.955312 9.444492 8.636676 8.544946 28 C 6.760643 12.169644 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359092 30 C 5.005410 9.991289 6.892866 7.019039 6.992271 31 C 8.184572 13.476617 10.543411 10.553626 10.473623 32 H 8.297044 5.787342 5.420715 5.614277 6.128195 33 H 4.994110 6.004485 5.570107 2.733116 3.434792 34 H 4.728573 2.553337 4.533217 2.447051 1.973291 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121779 7.673495 5.198258 5.086254 38 H 4.387434 10.811846 8.814649 7.138487 7.038169 39 H 6.741423 12.805463 10.470918 9.418900 9.309990 40 H 7.148842 11.607190 8.228085 9.035345 9.006346 41 H 4.959978 9.332163 5.951851 6.591663 6.598612 42 H 4.929373 6.230372 2.321318 3.301655 4.062582 43 H 3.917985 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554148 12.879484 17 C 5.175834 4.475798 4.551806 6.587125 13.653603 18 C 5.878885 4.697022 5.042467 6.827818 13.627436 19 C 5.858569 4.228432 4.604944 6.124828 12.875600 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459941 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291819 9.329587 8.367546 2.436251 5.384959 26 C 11.286643 10.495432 9.453228 3.715341 4.829049 27 C 12.605788 11.717623 10.720583 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168460 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252545 12.402494 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689690 5.763106 13.109413 35 H 6.717990 5.601589 6.056179 7.743462 14.279684 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660479 3.341391 7.707838 38 H 11.132856 10.555506 9.428077 4.074916 5.627906 39 H 13.403213 12.623075 11.578180 5.820033 3.487771 40 H 12.667369 11.238216 10.562426 4.851950 3.491562 41 H 10.205207 8.824002 8.118608 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574824 11.838741 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726992 5.827994 24 C 9.022446 7.606582 5.685376 4.788728 5.745947 25 C 10.386094 9.031822 7.004755 6.157928 7.020542 26 C 11.494254 9.999754 8.124577 7.291090 8.226959 27 C 12.760321 11.322596 9.360009 8.550768 9.422812 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064691 10.958504 8.698872 7.932126 8.569137 30 C 10.721299 9.588314 7.357755 6.558976 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894572 6.547239 5.672515 6.789787 38 H 11.467283 9.835022 8.168939 7.337272 8.364286 39 H 13.628228 12.107541 10.241307 9.438123 10.353620 40 H 12.455455 11.499239 9.150820 8.426983 8.943108 41 H 10.016150 9.045463 6.721310 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969518 4.258899 2.988590 22 C 4.475053 5.641379 6.060759 5.465132 4.278793 23 C 6.407973 7.592683 8.190922 7.761127 6.643894 24 C 6.518119 7.594722 7.960624 7.363564 6.287377 25 C 7.821826 8.807579 9.052843 8.396680 7.400252 26 C 8.936845 9.957293 10.296940 9.712493 8.709214 27 C 10.162052 11.118627 11.366815 10.739294 9.793533 28 C 10.404174 11.260077 11.336781 10.614727 9.749949 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998032 9.027802 8.249650 7.355557 31 C 11.763456 12.570719 12.585934 11.845117 11.033471 32 H 4.996511 5.235848 5.486081 5.386821 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263809 8.453480 9.130955 8.773125 7.671968 38 H 8.977384 10.065930 10.544677 10.049584 9.003880 39 H 11.040466 12.020270 12.329393 11.745680 10.789643 40 H 9.890992 10.587153 10.407669 9.547444 8.813573 41 H 7.487248 8.272002 8.187384 7.333480 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470791 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014252 11.358259 33 H 4.651907 5.283629 6.628011 7.230453 8.675845 34 H 3.870694 4.582673 6.217566 6.558848 7.926758 35 H 6.001077 7.048101 9.122696 8.858996 9.887606 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108008 5.916498 7.110854 43 H 2.776042 3.502010 5.234152 5.407112 6.721363 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498066 13.747708 13.963595 12.959648 11.630606 33 H 9.529993 10.881041 11.436649 10.743297 9.373941 34 H 8.925881 10.206592 10.589879 9.770303 8.426570 35 H 11.126009 12.148549 12.065383 10.938643 9.797696 36 H 6.254018 7.325305 7.312779 6.220070 4.921223 37 H 2.886190 4.219587 5.268027 5.307096 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317056 9.466570 9.573207 8.551181 7.264178 43 H 7.733763 8.983268 9.337805 8.524619 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215711 3.842615 0.000000 35 H 13.269956 6.135915 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698037 7.239589 6.963522 10.046331 38 H 4.577036 12.501054 9.261611 8.836090 11.402359 39 H 2.671658 14.634845 11.600103 11.016293 13.111412 40 H 2.674216 13.300093 11.371113 10.291476 11.063138 41 H 4.594840 10.879711 8.942911 7.882151 8.945368 42 H 10.896142 4.584380 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543069 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492063 10.401446 8.886598 43 H 3.318042 6.064242 7.698155 9.807360 9.053708 41 42 43 41 H 0.000000 42 H 6.520779 0.000000 43 H 6.682326 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661352363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 945 576. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000858 0.000000122 0.000000298 2 9 -0.000001373 -0.000001462 0.000000689 3 9 -0.000001280 -0.000000047 -0.000000554 4 8 -0.000000006 -0.000000088 0.000000078 5 1 0.000000023 -0.000000371 0.000000349 6 7 -0.000000961 0.000000159 -0.000000607 7 7 -0.000001317 0.000000165 -0.000000782 8 7 -0.000000798 0.000000304 -0.000000620 9 7 0.000000445 0.000000192 0.000000048 10 7 0.000001920 0.000000577 0.000000382 11 6 -0.000001397 0.000000087 -0.000000766 12 6 -0.000000592 0.000000249 -0.000000491 13 6 -0.000000529 0.000000364 -0.000000607 14 6 -0.000000382 -0.000000011 -0.000000172 15 6 -0.000000887 -0.000000428 -0.000000042 16 6 -0.000000901 -0.000000776 0.000000287 17 6 -0.000001348 -0.000001130 0.000000387 18 6 -0.000001751 -0.000001120 0.000000206 19 6 -0.000001735 -0.000000789 -0.000000124 20 6 -0.000001315 -0.000000429 -0.000000238 21 6 -0.000000184 0.000000066 -0.000000150 22 6 0.000000312 0.000000095 0.000000060 23 6 0.000001243 0.000000203 0.000000387 24 6 0.000000957 0.000000225 0.000000231 25 6 0.000001170 0.000000319 0.000000276 26 6 0.000001697 0.000000387 0.000000470 27 6 0.000001893 0.000000488 0.000000482 28 6 0.000001555 0.000000448 0.000000348 29 6 0.000001025 0.000000350 0.000000170 30 6 0.000000837 0.000000313 0.000000128 31 6 0.000001769 0.000000509 0.000000329 32 1 -0.000001785 0.000000029 -0.000000870 33 1 -0.000000179 0.000000279 -0.000000344 34 1 -0.000000605 -0.000000785 0.000000433 35 1 -0.000002066 -0.000001431 0.000000326 36 1 -0.000000463 0.000000084 -0.000000294 37 1 0.000001654 0.000000251 0.000000558 38 1 0.000001975 0.000000408 0.000000558 39 1 0.000002314 0.000000533 0.000000606 40 1 0.000000764 0.000000351 0.000000038 41 1 0.000000423 0.000000227 -0.000000011 42 1 -0.000000804 0.000000455 -0.000000798 43 1 -0.000000180 0.000000627 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 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 61 DE= -1.82D-12 DEPred=-7.29D-12 R= 2.49D-01 Trust test= 2.49D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00099 0.00268 0.00391 0.00414 0.00653 Eigenvalues --- 0.01166 0.01512 0.01542 0.01707 0.01797 Eigenvalues --- 0.01836 0.01851 0.01924 0.02056 0.02074 Eigenvalues --- 0.02076 0.02116 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02262 Eigenvalues --- 0.02372 0.02445 0.02457 0.02509 0.02527 Eigenvalues --- 0.02626 0.04215 0.04663 0.04790 0.05436 Eigenvalues --- 0.05545 0.06356 0.06588 0.07116 0.07363 Eigenvalues --- 0.07539 0.08422 0.09370 0.11824 0.12677 Eigenvalues --- 0.15119 0.15698 0.15822 0.15935 0.15968 Eigenvalues --- 0.15999 0.16006 0.16008 0.16033 0.16166 Eigenvalues --- 0.16210 0.16433 0.18804 0.21157 0.22038 Eigenvalues --- 0.22648 0.22996 0.23111 0.23677 0.23721 Eigenvalues --- 0.23863 0.24228 0.24743 0.24797 0.24962 Eigenvalues --- 0.25043 0.25270 0.25756 0.25896 0.26434 Eigenvalues --- 0.27615 0.28615 0.32148 0.33506 0.34327 Eigenvalues --- 0.34408 0.34832 0.34979 0.35236 0.35328 Eigenvalues --- 0.35368 0.35397 0.35448 0.35567 0.35818 Eigenvalues --- 0.35857 0.36001 0.36270 0.37027 0.40193 Eigenvalues --- 0.40474 0.40927 0.41355 0.41955 0.42501 Eigenvalues --- 0.43231 0.44232 0.44969 0.45671 0.45873 Eigenvalues --- 0.46545 0.46659 0.46800 0.47359 0.48848 Eigenvalues --- 0.49480 0.50705 0.51647 0.52397 0.52638 Eigenvalues --- 0.53930 0.54469 0.55092 0.56396 0.57210 Eigenvalues --- 0.60285 0.66038 1.27007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.19775398D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.90547341D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001625 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09542 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00002 -0.00002 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05415 D81 0.06448 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.363427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198796 5.352529 7.722981 2 9 0 -0.353030 7.413145 1.487271 3 9 0 2.966461 10.152437 4.811429 4 8 0 2.742707 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989641 6 7 0 5.148897 6.094991 1.614898 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200366 3.460380 9 7 0 1.889752 7.722704 8.747284 10 7 0 -0.115172 9.158098 15.936214 11 6 0 5.141983 7.441119 1.432334 12 6 0 4.893852 5.982667 2.904667 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929933 7.315455 5.138504 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432547 8.101822 2.334565 18 6 0 0.407850 9.498254 2.323079 19 6 0 1.253121 10.183136 3.174633 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579157 7.838788 6.473704 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759251 5.500522 9.343261 24 6 0 1.640893 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061457 6.428830 12.130120 27 6 0 0.705926 6.897849 13.384415 28 6 0 0.550895 8.274390 13.592687 29 6 0 0.755680 9.173225 12.537147 30 6 0 1.110457 8.693791 11.287475 31 6 0 0.183569 8.762089 14.885452 32 1 0 5.323322 7.910862 0.474997 33 1 0 4.805657 5.068016 3.472744 34 1 0 1.178597 6.308524 3.205834 35 1 0 -0.319277 9.997019 1.682669 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599223 4.618042 9.947931 38 1 0 1.181487 5.359938 11.990839 39 1 0 0.549063 6.204888 14.203618 40 1 0 0.635310 10.238401 12.701908 41 1 0 1.270402 9.380674 10.464061 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823710 5.659065 5.607468 4.195885 4.770212 7 N 6.501587 5.408295 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704110 2.859796 3.634221 9 N 2.600468 7.604847 4.749090 4.200895 4.252278 10 N 9.343126 14.555871 11.586458 11.712372 11.627774 11 C 7.252365 5.495359 4.847929 4.596919 5.172720 12 C 5.556667 5.620059 4.973686 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701980 3.619359 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632848 4.186569 2.862903 2.980108 23 C 1.685351 8.356820 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716611 7.075312 6.352774 6.303236 26 C 4.677054 10.781461 8.429563 7.296398 7.211763 27 C 6.055453 11.955290 9.444493 8.636676 8.544942 28 C 6.760643 12.169631 9.299060 9.129059 9.056293 29 C 6.313200 11.243970 8.095254 8.401958 8.359095 30 C 5.005410 9.991289 6.892864 7.019040 6.992274 31 C 8.184573 13.476604 10.543410 10.553626 10.473622 32 H 8.297048 5.787348 5.420710 5.614280 6.128196 33 H 4.994115 6.004481 5.570103 2.733114 3.434789 34 H 4.728568 2.553336 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655266 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811815 8.814653 7.138488 7.038160 39 H 6.741424 12.805434 10.470920 9.418900 9.309983 40 H 7.148843 11.607195 8.228082 9.035345 9.006351 41 H 4.959978 9.332173 5.951848 6.591663 6.598619 42 H 4.929375 6.230373 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562555 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796213 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304213 2.948238 4.633136 12.044125 16 C 4.466330 3.853282 3.562977 5.554143 12.879475 17 C 5.175833 4.475802 4.551807 6.587119 13.653591 18 C 5.878881 4.697024 5.042466 6.827812 13.627424 19 C 5.858564 4.228431 4.604942 6.124824 12.875592 20 C 5.189939 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814783 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329589 8.367550 2.436251 5.384959 26 C 11.286652 10.495439 9.453237 3.715342 4.829049 27 C 12.605796 11.717630 10.720591 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570955 8.760064 2.828936 4.829960 31 C 14.417888 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010046 34 H 4.282517 4.214526 3.689692 5.763100 13.109405 35 H 6.717987 5.601591 6.056178 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177200 8.868232 7.660483 3.341391 7.707840 38 H 11.132870 10.555519 9.428092 4.074917 5.627906 39 H 13.403224 12.623085 11.578191 5.820034 3.487771 40 H 12.667364 11.238208 10.562420 4.851949 3.491562 41 H 10.205201 8.823992 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978243 3.228777 2.077004 4.574829 11.838747 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238057 5.729032 5.117692 4.364875 2.800600 19 C 5.067298 5.565227 4.441377 3.859027 2.422322 20 C 4.526781 4.649194 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635655 4.726993 5.827991 24 C 9.022449 7.606586 5.685380 4.788729 5.745944 25 C 10.386096 9.031826 7.004759 6.157928 7.020538 26 C 11.494261 9.999765 8.124587 7.291091 8.226952 27 C 12.760328 11.322605 9.360019 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357752 6.558975 7.239126 31 C 14.398514 13.170086 10.990356 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164559 34 H 4.487372 3.741659 3.832506 2.795766 2.180895 35 H 6.034953 6.692161 6.194105 5.448940 3.885063 36 H 5.947647 5.248843 2.897709 2.194042 2.665967 37 H 9.645533 7.894577 6.547242 5.672515 6.789783 38 H 11.467295 9.835037 8.168955 7.337275 8.364278 39 H 13.628238 12.107554 10.241320 9.438125 10.353612 40 H 12.455448 11.499234 9.150812 8.426980 8.943109 41 H 10.016142 9.045456 6.721300 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821818 8.807570 9.052834 8.396675 7.400249 26 C 8.936831 9.957275 10.296923 9.712482 8.709209 27 C 10.162038 11.118609 11.366798 10.739283 9.793527 28 C 10.404166 11.260066 11.336771 10.614720 9.749944 29 C 9.470539 10.263771 10.225156 9.429954 8.605566 30 C 8.146452 8.998032 9.027802 8.249649 7.355556 31 C 11.763447 12.570708 12.585923 11.845109 11.033467 32 H 4.996515 5.235851 5.486081 5.386817 5.083806 33 H 4.296604 5.442749 6.347397 6.234889 5.235002 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263803 8.453473 9.130948 8.773121 7.671966 38 H 8.977365 10.065906 10.544655 10.049570 9.003873 39 H 11.040449 12.020247 12.329371 11.745666 10.789636 40 H 9.890994 10.587157 10.407673 9.547446 8.813573 41 H 7.487254 8.272011 8.187393 7.333486 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628017 7.230458 8.675850 34 H 3.870692 4.582669 6.217559 6.558841 7.926750 35 H 6.001076 7.048097 9.122688 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108011 5.916501 7.110857 43 H 2.776043 3.502014 5.234159 5.407118 6.721370 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498072 13.747713 13.963596 12.959644 11.630602 33 H 9.530005 10.881052 11.436655 10.743298 9.373941 34 H 8.925866 10.206578 10.589871 9.770301 8.426570 35 H 11.125989 12.148529 12.065371 10.938641 9.797696 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317067 9.466579 9.573209 8.551176 7.264172 43 H 7.733780 8.983284 9.337812 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855340 4.163681 0.000000 34 H 11.975957 5.215717 3.842612 0.000000 35 H 13.269943 6.135915 7.332421 4.262470 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818836 37 H 6.599721 10.698040 7.239596 6.963515 10.046323 38 H 4.577035 12.501065 9.261629 8.836071 11.402332 39 H 2.671658 14.634854 11.600117 11.016275 13.111386 40 H 2.674216 13.300085 11.371110 10.291479 11.063143 41 H 4.594840 10.879702 8.942906 7.882157 8.945379 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712069 5.131587 2.761814 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451590 0.000000 40 H 6.543066 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492081 10.401460 8.886588 43 H 3.318042 6.064248 7.698181 9.807381 9.053700 41 42 43 41 H 0.000000 42 H 6.520765 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662589072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000023 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3400 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 0.000000856 0.000000153 0.000000302 2 9 -0.000001387 -0.000001474 0.000000667 3 9 -0.000001325 -0.000000093 -0.000000612 4 8 0.000000047 -0.000000066 0.000000057 5 1 -0.000000016 -0.000000365 0.000000349 6 7 -0.000000902 0.000000126 -0.000000578 7 7 -0.000001352 0.000000184 -0.000000814 8 7 -0.000000720 0.000000233 -0.000000638 9 7 0.000000448 0.000000151 0.000000061 10 7 0.000001933 0.000000573 0.000000370 11 6 -0.000001417 0.000000133 -0.000000773 12 6 -0.000000665 0.000000258 -0.000000461 13 6 -0.000000552 0.000000373 -0.000000549 14 6 -0.000000432 -0.000000022 -0.000000166 15 6 -0.000000828 -0.000000458 0.000000018 16 6 -0.000000922 -0.000000772 0.000000264 17 6 -0.000001336 -0.000001071 0.000000403 18 6 -0.000001737 -0.000001194 0.000000172 19 6 -0.000001758 -0.000000757 -0.000000123 20 6 -0.000001253 -0.000000378 -0.000000150 21 6 -0.000000185 0.000000046 -0.000000165 22 6 0.000000328 0.000000113 0.000000044 23 6 0.000001237 0.000000218 0.000000386 24 6 0.000000928 0.000000249 0.000000284 25 6 0.000001185 0.000000317 0.000000253 26 6 0.000001712 0.000000416 0.000000425 27 6 0.000001912 0.000000494 0.000000468 28 6 0.000001573 0.000000439 0.000000295 29 6 0.000001010 0.000000349 0.000000176 30 6 0.000000836 0.000000254 0.000000110 31 6 0.000001732 0.000000541 0.000000411 32 1 -0.000001777 0.000000029 -0.000000894 33 1 -0.000000179 0.000000294 -0.000000356 34 1 -0.000000615 -0.000000805 0.000000426 35 1 -0.000002083 -0.000001421 0.000000327 36 1 -0.000000467 0.000000082 -0.000000287 37 1 0.000001655 0.000000249 0.000000563 38 1 0.000001989 0.000000400 0.000000552 39 1 0.000002319 0.000000527 0.000000627 40 1 0.000000754 0.000000354 0.000000042 41 1 0.000000414 0.000000234 -0.000000019 42 1 -0.000000788 0.000000470 -0.000000802 43 1 -0.000000175 0.000000615 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 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 0.000000016 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 62 DE= -6.82D-12 DEPred=-1.36D-12 R= 5.00D+00 Trust test= 5.00D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00091 0.00267 0.00396 0.00422 0.00670 Eigenvalues --- 0.01168 0.01514 0.01540 0.01707 0.01796 Eigenvalues --- 0.01831 0.01841 0.01946 0.02060 0.02073 Eigenvalues --- 0.02076 0.02107 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02195 0.02211 0.02217 0.02262 Eigenvalues --- 0.02366 0.02442 0.02457 0.02510 0.02529 Eigenvalues --- 0.02633 0.04216 0.04677 0.04794 0.05450 Eigenvalues --- 0.05547 0.06377 0.06593 0.07082 0.07359 Eigenvalues --- 0.07548 0.08420 0.09375 0.11783 0.12671 Eigenvalues --- 0.15086 0.15706 0.15823 0.15932 0.15972 Eigenvalues --- 0.15998 0.16006 0.16008 0.16036 0.16168 Eigenvalues --- 0.16218 0.16425 0.18792 0.21154 0.22037 Eigenvalues --- 0.22648 0.22988 0.23097 0.23694 0.23741 Eigenvalues --- 0.23865 0.24246 0.24759 0.24795 0.24976 Eigenvalues --- 0.25049 0.25264 0.25764 0.25900 0.26447 Eigenvalues --- 0.27617 0.28622 0.32135 0.33484 0.34327 Eigenvalues --- 0.34373 0.34834 0.34979 0.35236 0.35329 Eigenvalues --- 0.35369 0.35396 0.35449 0.35568 0.35819 Eigenvalues --- 0.35865 0.35997 0.36327 0.37040 0.40211 Eigenvalues --- 0.40508 0.40993 0.41410 0.41965 0.42503 Eigenvalues --- 0.43215 0.44251 0.44987 0.45665 0.45939 Eigenvalues --- 0.46564 0.46663 0.46815 0.47362 0.48870 Eigenvalues --- 0.49501 0.50727 0.51666 0.52431 0.52699 Eigenvalues --- 0.53933 0.54431 0.55130 0.56353 0.57157 Eigenvalues --- 0.60251 0.65929 1.27009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.54108030D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.08244857D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002614 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 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2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 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1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 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0.00004 0.00004 0.06449 D82 -3.07666 0.00000 0.00000 0.00004 0.00004 -3.07663 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.234447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198780 5.352531 7.722977 2 9 0 -0.353017 7.413165 1.487249 3 9 0 2.966463 10.152439 4.811432 4 8 0 2.742690 5.923941 5.048033 5 1 0 1.796863 5.734406 4.989636 6 7 0 5.148900 6.094975 1.614910 7 7 0 4.904318 8.154304 2.517145 8 7 0 4.749820 7.200356 3.460387 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115158 9.158092 15.936221 11 6 0 5.141989 7.441103 1.432343 12 6 0 4.893850 5.982656 2.904679 13 6 0 4.426359 7.547103 4.820149 14 6 0 2.929923 7.315456 5.138502 15 6 0 2.021644 8.094500 4.130968 16 6 0 1.198408 7.391231 3.246303 17 6 0 0.432557 8.101838 2.334550 18 6 0 0.407865 9.498269 2.323066 19 6 0 1.253133 10.183148 3.174627 20 6 0 2.054954 9.486349 4.035990 21 6 0 2.579146 7.838790 6.473703 22 6 0 2.214448 7.117886 7.595909 23 6 0 1.759241 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061502 6.428831 12.130131 27 6 0 0.705975 6.897849 13.384428 28 6 0 0.550902 8.274387 13.592691 29 6 0 0.755642 9.173219 12.537141 30 6 0 1.110416 8.693788 11.287468 31 6 0 0.183580 8.762083 14.885458 32 1 0 5.323333 7.910843 0.475004 33 1 0 4.805651 5.068006 3.472757 34 1 0 1.178596 6.308535 3.205819 35 1 0 -0.319257 9.997039 1.682653 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599209 4.618043 9.947929 38 1 0 1.181568 5.359943 11.990857 39 1 0 0.549147 6.204889 14.203639 40 1 0 0.635240 10.238393 12.701896 41 1 0 1.270326 9.380669 10.464046 42 1 0 4.681291 8.595159 4.962325 43 1 0 5.015468 6.929212 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045721 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823703 5.659065 5.607477 4.195883 4.770214 7 N 6.501581 5.408285 3.607157 4.006563 4.650311 8 N 5.300182 5.475172 3.704116 2.859795 3.634221 9 N 2.600468 7.604860 4.749089 4.200895 4.252279 10 N 9.343125 14.555897 11.586460 11.712372 11.627776 11 C 7.252358 5.495351 4.847938 4.596916 5.172719 12 C 5.556659 5.620060 4.973693 3.037253 3.741657 13 C 4.266693 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464192 2.521484 16 C 5.019727 2.345564 3.633169 2.789978 2.478392 17 C 6.301855 1.345108 4.093970 4.176474 3.809927 18 C 7.039429 2.371748 3.628544 5.064847 4.817320 19 C 6.701985 3.619359 2.369721 4.885619 4.835411 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632857 4.186568 2.862903 2.980109 23 C 1.685351 8.356837 6.605691 4.426671 4.360063 24 C 2.559463 8.496006 6.070922 4.893696 4.867578 25 C 3.989952 9.716631 7.075312 6.352773 6.303238 26 C 4.677054 10.781499 8.429560 7.296397 7.211772 27 C 6.055452 11.955328 9.444491 8.636676 8.544950 28 C 6.760642 12.169655 9.299060 9.129058 9.056295 29 C 6.313199 11.243978 8.095257 8.401958 8.359091 30 C 5.005410 9.991292 6.892867 7.019039 6.992270 31 C 8.184572 13.476629 10.543412 10.553626 10.473624 32 H 8.297042 5.787337 5.420719 5.614276 6.128194 33 H 4.994106 6.004487 5.570109 2.733117 3.434794 34 H 4.728577 2.553337 4.533217 2.447051 1.973292 35 H 8.024804 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091734 2.206358 3.374690 3.655265 37 H 2.418546 9.121787 7.673494 5.198258 5.086256 38 H 4.387433 10.811866 8.814647 7.138487 7.038175 39 H 6.741423 12.805483 10.470917 9.418900 9.309994 40 H 7.148842 11.607191 8.228087 9.035345 9.006344 41 H 4.959978 9.332159 5.951853 6.591663 6.598609 42 H 4.929371 6.230371 2.321320 3.301655 4.062582 43 H 3.917981 6.721336 3.881373 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317634 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484237 3.304211 2.948239 4.633141 12.044134 16 C 4.466330 3.853274 3.562975 5.554153 12.879491 17 C 5.175835 4.475795 4.551806 6.587131 13.653612 18 C 5.878887 4.697021 5.042468 6.827823 13.627445 19 C 5.858573 4.228433 4.604946 6.124831 12.875607 20 C 5.189947 3.492866 3.580417 5.033291 12.100935 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970564 6.814776 2.304412 7.769063 24 C 8.869258 8.021124 7.003900 1.338563 6.855551 25 C 10.291816 9.329586 8.367543 2.436251 5.384959 26 C 11.286636 10.495427 9.453221 3.715341 4.829049 27 C 12.605782 11.717619 10.720577 4.856419 3.506366 28 C 13.013788 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213454 3.508884 30 C 10.799146 9.570961 8.760068 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010035 34 H 4.282513 4.214515 3.689687 5.763111 13.109421 35 H 6.717993 5.601588 6.056180 7.743467 14.279696 36 H 6.272142 4.752649 4.177037 2.555344 9.723835 37 H 9.177191 8.868226 7.660475 3.341391 7.707836 38 H 11.132846 10.555498 9.428067 4.074915 5.627907 39 H 13.403205 12.623068 11.578172 5.820033 3.487771 40 H 12.667372 11.238221 10.562430 4.851951 3.491562 41 H 10.205211 8.824007 8.118613 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989547 43 H 3.978242 3.228778 2.077004 4.574820 11.838735 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341056 3.969519 3.594573 2.565990 1.398191 17 C 4.840382 4.971831 4.736707 3.836324 2.398410 18 C 5.238058 5.729038 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526787 4.649200 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635648 4.726992 5.827997 24 C 9.022444 7.606578 5.685374 4.788728 5.745950 25 C 10.386092 9.031818 7.004752 6.157928 7.020545 26 C 11.494249 9.999747 8.124570 7.291089 8.226964 27 C 12.760317 11.322589 9.360003 8.550768 9.422817 28 C 13.024843 11.762093 9.617983 8.834738 9.577038 29 C 12.064693 10.958503 8.698873 7.932127 8.569139 30 C 10.721301 9.588314 7.357756 6.558977 7.239128 31 C 14.398512 13.170078 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487361 3.741656 3.832503 2.795765 2.180895 35 H 6.034954 6.692167 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665968 37 H 9.645526 7.894568 6.547236 5.672515 6.789789 38 H 11.467275 9.835011 8.168928 7.337271 8.364292 39 H 13.628222 12.107532 10.241298 9.438122 10.353626 40 H 12.455459 11.499241 9.150823 8.426984 8.943109 41 H 10.016155 9.045466 6.721316 5.948175 6.505889 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670077 4.969519 4.258900 2.988590 22 C 4.475056 5.641382 6.060762 5.465134 4.278794 23 C 6.407978 7.592689 8.190928 7.761130 6.643896 24 C 6.518124 7.594729 7.960630 7.363567 6.287379 25 C 7.821832 8.807586 9.052850 8.396685 7.400254 26 C 8.936854 9.957306 10.296952 9.712501 8.709218 27 C 10.162062 11.118640 11.366828 10.739302 9.793537 28 C 10.404181 11.260086 11.336790 10.614733 9.749952 29 C 9.470544 10.263777 10.225162 9.429959 8.605570 30 C 8.146455 8.998035 9.027805 8.249651 7.355558 31 C 11.763463 12.570729 12.585943 11.845123 11.033475 32 H 4.996508 5.235845 5.486081 5.386823 5.083812 33 H 4.296609 5.442756 6.347405 6.234897 5.235009 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941423 4.852677 4.840360 3.892216 2.682864 37 H 7.263814 8.453487 9.130960 8.773128 7.671970 38 H 8.977396 10.065946 10.544692 10.049594 9.003884 39 H 11.040478 12.020286 12.329409 11.745690 10.789648 40 H 9.890993 10.587154 10.407670 9.547445 8.813574 41 H 7.487246 8.271999 8.187382 7.333478 6.476628 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675840 34 H 3.870696 4.582677 6.217572 6.558854 7.926765 35 H 6.001078 7.048105 9.122702 8.859002 9.887615 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916495 7.110851 43 H 2.776041 3.502006 5.234146 5.407106 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498062 13.747704 13.963595 12.959651 11.630608 33 H 9.529985 10.881033 11.436644 10.743296 9.373940 34 H 8.925891 10.206603 10.589886 9.770306 8.426573 35 H 11.126024 12.148564 12.065394 10.938647 9.797699 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317049 9.466563 9.573204 8.551183 7.264180 43 H 7.733752 8.983258 9.337799 8.524619 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975973 5.215705 3.842616 0.000000 35 H 13.269968 6.135915 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818838 37 H 6.599718 10.698034 7.239584 6.963528 10.046337 38 H 4.577036 12.501047 9.261599 8.836104 11.402377 39 H 2.671658 14.634840 11.600092 11.016306 13.111431 40 H 2.674216 13.300098 11.371114 10.291478 11.063139 41 H 4.594840 10.879716 8.942913 7.882150 8.945365 42 H 10.896140 4.584381 3.830807 4.536831 6.142231 43 H 10.712057 5.131587 2.761811 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332607 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492052 10.401437 8.886604 43 H 3.318041 6.064236 7.698139 9.807347 9.053711 41 42 43 41 H 0.000000 42 H 6.520786 0.000000 43 H 6.682332 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660296639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000037 0.000021 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2159 1860. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2828 1268. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000852 0.000000089 0.000000297 2 9 -0.000001363 -0.000001464 0.000000694 3 9 -0.000001265 -0.000000030 -0.000000512 4 8 -0.000000070 -0.000000109 0.000000077 5 1 0.000000079 -0.000000369 0.000000358 6 7 -0.000001048 0.000000132 -0.000000595 7 7 -0.000001275 0.000000197 -0.000000789 8 7 -0.000000890 0.000000296 -0.000000635 9 7 0.000000444 0.000000188 0.000000032 10 7 0.000001908 0.000000584 0.000000403 11 6 -0.000001367 0.000000104 -0.000000746 12 6 -0.000000481 0.000000226 -0.000000518 13 6 -0.000000550 0.000000350 -0.000000610 14 6 -0.000000335 -0.000000005 -0.000000161 15 6 -0.000000910 -0.000000402 -0.000000047 16 6 -0.000000889 -0.000000775 0.000000289 17 6 -0.000001362 -0.000001171 0.000000367 18 6 -0.000001773 -0.000001076 0.000000240 19 6 -0.000001698 -0.000000782 -0.000000100 20 6 -0.000001338 -0.000000462 -0.000000330 21 6 -0.000000190 0.000000073 -0.000000156 22 6 0.000000298 0.000000106 0.000000090 23 6 0.000001262 0.000000225 0.000000376 24 6 0.000000978 0.000000214 0.000000230 25 6 0.000001153 0.000000312 0.000000281 26 6 0.000001707 0.000000376 0.000000452 27 6 0.000001884 0.000000440 0.000000497 28 6 0.000001550 0.000000453 0.000000357 29 6 0.000001037 0.000000388 0.000000138 30 6 0.000000832 0.000000313 0.000000130 31 6 0.000001784 0.000000504 0.000000320 32 1 -0.000001793 0.000000029 -0.000000859 33 1 -0.000000178 0.000000292 -0.000000342 34 1 -0.000000600 -0.000000779 0.000000451 35 1 -0.000002057 -0.000001441 0.000000321 36 1 -0.000000462 0.000000089 -0.000000302 37 1 0.000001652 0.000000254 0.000000540 38 1 0.000001962 0.000000428 0.000000579 39 1 0.000002313 0.000000537 0.000000601 40 1 0.000000766 0.000000348 0.000000037 41 1 0.000000424 0.000000226 -0.000000001 42 1 -0.000000809 0.000000449 -0.000000800 43 1 -0.000000182 0.000000642 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 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 63 DE= 1.82D-12 DEPred=-3.23D-12 R=-5.62D-01 Trust test=-5.62D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00104 0.00272 0.00387 0.00414 0.00658 Eigenvalues --- 0.01167 0.01510 0.01541 0.01707 0.01797 Eigenvalues --- 0.01836 0.01843 0.01929 0.02057 0.02074 Eigenvalues --- 0.02076 0.02112 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02195 0.02211 0.02217 0.02261 Eigenvalues --- 0.02373 0.02446 0.02457 0.02510 0.02527 Eigenvalues --- 0.02628 0.04209 0.04660 0.04792 0.05439 Eigenvalues --- 0.05544 0.06361 0.06590 0.07117 0.07363 Eigenvalues --- 0.07543 0.08421 0.09369 0.11796 0.12677 Eigenvalues --- 0.15118 0.15694 0.15824 0.15934 0.15968 Eigenvalues --- 0.15999 0.16006 0.16008 0.16032 0.16165 Eigenvalues --- 0.16206 0.16425 0.18788 0.21158 0.22038 Eigenvalues --- 0.22649 0.22996 0.23103 0.23668 0.23709 Eigenvalues --- 0.23866 0.24225 0.24747 0.24801 0.24964 Eigenvalues --- 0.25043 0.25272 0.25764 0.25898 0.26429 Eigenvalues --- 0.27617 0.28612 0.32134 0.33477 0.34316 Eigenvalues --- 0.34394 0.34829 0.34980 0.35236 0.35328 Eigenvalues --- 0.35368 0.35397 0.35448 0.35568 0.35819 Eigenvalues --- 0.35859 0.35999 0.36242 0.37015 0.40208 Eigenvalues --- 0.40483 0.40946 0.41374 0.41965 0.42503 Eigenvalues --- 0.43220 0.44207 0.44958 0.45670 0.45865 Eigenvalues --- 0.46556 0.46661 0.46806 0.47352 0.48854 Eigenvalues --- 0.49482 0.50719 0.51654 0.52404 0.52635 Eigenvalues --- 0.53940 0.54452 0.55094 0.56344 0.57189 Eigenvalues --- 0.60275 0.65944 1.26998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.82766881D-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= 1.03946048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002621 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 0.00001 0.00001 1.78221 D21 -0.33312 0.00000 0.00000 0.00001 0.00001 -0.33311 D22 -2.41201 0.00000 0.00000 0.00001 0.00001 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31164 D24 2.85621 0.00000 0.00000 0.00000 0.00000 2.85622 D25 0.77732 -0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00004 -0.00004 -3.08791 D80 0.05419 -0.00000 0.00000 -0.00004 -0.00004 0.05415 D81 0.06449 -0.00000 0.00000 -0.00004 -0.00004 0.06446 D82 -3.07663 -0.00000 0.00000 -0.00004 -0.00004 -3.07666 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.865642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198796 5.352529 7.722981 2 9 0 -0.353031 7.413145 1.487271 3 9 0 2.966461 10.152436 4.811429 4 8 0 2.742707 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989642 6 7 0 5.148896 6.094991 1.614897 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200366 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158098 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893851 5.982667 2.904667 13 6 0 4.426367 7.547109 4.820144 14 6 0 2.929933 7.315455 5.138504 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432547 8.101821 2.334565 18 6 0 0.407851 9.498253 2.323079 19 6 0 1.253122 10.183136 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061457 6.428830 12.130120 27 6 0 0.705926 6.897849 13.384415 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755680 9.173225 12.537147 30 6 0 1.110457 8.693791 11.287475 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910862 0.474997 33 1 0 4.805656 5.068016 3.472743 34 1 0 1.178596 6.308523 3.205834 35 1 0 -0.319276 9.997019 1.682668 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599223 4.618041 9.947931 38 1 0 1.181487 5.359938 11.990839 39 1 0 0.549062 6.204888 14.203618 40 1 0 0.635310 10.238401 12.701908 41 1 0 1.270402 9.380674 10.464061 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823710 5.659064 5.607468 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006567 4.650314 8 N 5.300189 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604847 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627773 11 C 7.252365 5.495359 4.847929 4.596920 5.172721 12 C 5.556667 5.620057 4.973686 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632848 4.186569 2.862903 2.980108 23 C 1.685351 8.356820 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716611 7.075313 6.352774 6.303235 26 C 4.677055 10.781460 8.429563 7.296398 7.211763 27 C 6.055453 11.955289 9.444493 8.636676 8.544941 28 C 6.760643 12.169631 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095254 8.401958 8.359094 30 C 5.005410 9.991288 6.892864 7.019039 6.992274 31 C 8.184573 13.476603 10.543411 10.553626 10.473622 32 H 8.297048 5.787349 5.420709 5.614280 6.128197 33 H 4.994115 6.004479 5.570103 2.733113 3.434788 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655266 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811815 8.814653 7.138488 7.038160 39 H 6.741424 12.805434 10.470920 9.418900 9.309982 40 H 7.148843 11.607195 8.228082 9.035345 9.006350 41 H 4.959978 9.332173 5.951848 6.591663 6.598619 42 H 4.929375 6.230373 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304214 2.948238 4.633136 12.044125 16 C 4.466330 3.853283 3.562977 5.554143 12.879475 17 C 5.175831 4.475803 4.551806 6.587119 13.653591 18 C 5.878879 4.697024 5.042465 6.827813 13.627424 19 C 5.858562 4.228430 4.604941 6.124825 12.875593 20 C 5.189938 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814783 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329590 8.367550 2.436251 5.384959 26 C 11.286652 10.495440 9.453238 3.715342 4.829049 27 C 12.605796 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570955 8.760064 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282517 4.214528 3.689692 5.763100 13.109404 35 H 6.717984 5.601590 6.056177 7.743457 14.279671 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132870 10.555519 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667364 11.238208 10.562420 4.851949 3.491562 41 H 10.205201 8.823992 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969516 3.594575 2.565990 1.398191 17 C 4.840386 4.971827 4.736708 3.836324 2.398409 18 C 5.238056 5.729031 5.117692 4.364875 2.800600 19 C 5.067297 5.565225 4.441377 3.859027 2.422322 20 C 4.526780 4.649193 3.162140 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635655 4.726993 5.827991 24 C 9.022449 7.606586 5.685380 4.788728 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999765 8.124587 7.291091 8.226953 27 C 12.760328 11.322606 9.360019 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357752 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487372 3.741658 3.832506 2.795765 2.180895 35 H 6.034951 6.692159 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547242 5.672514 6.789784 38 H 11.467296 9.835038 8.168956 7.337275 8.364278 39 H 13.628238 12.107554 10.241320 9.438125 10.353612 40 H 12.455448 11.499234 9.150813 8.426980 8.943108 41 H 10.016142 9.045456 6.721300 5.948171 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641375 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594715 7.960618 7.363560 6.287375 25 C 7.821818 8.807570 9.052835 8.396675 7.400249 26 C 8.936831 9.957275 10.296923 9.712483 8.709209 27 C 10.162038 11.118609 11.366799 10.739283 9.793527 28 C 10.404166 11.260066 11.336771 10.614721 9.749945 29 C 9.470538 10.263770 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763447 12.570708 12.585923 11.845110 11.033467 32 H 4.996516 5.235852 5.486081 5.386816 5.083806 33 H 4.296602 5.442747 6.347395 6.234887 5.235001 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263803 8.453473 9.130948 8.773121 7.671966 38 H 8.977365 10.065906 10.544656 10.049571 9.003873 39 H 11.040449 12.020247 12.329372 11.745667 10.789636 40 H 9.890994 10.587157 10.407673 9.547447 8.813573 41 H 7.487254 8.272011 8.187394 7.333486 6.476631 42 H 4.065054 5.019993 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217559 6.558841 7.926750 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108011 5.916501 7.110857 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498073 13.747713 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436655 10.743298 9.373941 34 H 8.925866 10.206578 10.589870 9.770300 8.426569 35 H 11.125990 12.148530 12.065372 10.938641 9.797697 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317067 9.466580 9.573210 8.551176 7.264172 43 H 7.733781 8.983284 9.337812 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975957 5.215718 3.842611 0.000000 35 H 13.269944 6.135914 7.332418 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046324 38 H 4.577035 12.501066 9.261629 8.836070 11.402333 39 H 2.671658 14.634854 11.600118 11.016274 13.111386 40 H 2.674216 13.300085 11.371110 10.291478 11.063144 41 H 4.594840 10.879702 8.942906 7.882157 8.945380 42 H 10.896144 4.584379 3.830807 4.536834 6.142231 43 H 10.712070 5.131587 2.761815 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543066 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492081 10.401460 8.886588 43 H 3.318042 6.064249 7.698181 9.807382 9.053700 41 42 43 41 H 0.000000 42 H 6.520765 0.000000 43 H 6.682314 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662713837 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000037 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 3008 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 0.000000854 0.000000169 0.000000319 2 9 -0.000001390 -0.000001477 0.000000658 3 9 -0.000001336 -0.000000110 -0.000000634 4 8 0.000000082 -0.000000058 0.000000052 5 1 -0.000000043 -0.000000363 0.000000346 6 7 -0.000000864 0.000000139 -0.000000596 7 7 -0.000001371 0.000000167 -0.000000828 8 7 -0.000000678 0.000000223 -0.000000629 9 7 0.000000456 0.000000151 0.000000048 10 7 0.000001941 0.000000567 0.000000356 11 6 -0.000001429 0.000000137 -0.000000779 12 6 -0.000000709 0.000000281 -0.000000442 13 6 -0.000000562 0.000000371 -0.000000534 14 6 -0.000000459 -0.000000003 -0.000000179 15 6 -0.000000801 -0.000000501 0.000000044 16 6 -0.000000927 -0.000000762 0.000000256 17 6 -0.000001331 -0.000001043 0.000000415 18 6 -0.000001722 -0.000001224 0.000000158 19 6 -0.000001782 -0.000000752 -0.000000134 20 6 -0.000001234 -0.000000350 -0.000000111 21 6 -0.000000183 0.000000039 -0.000000178 22 6 0.000000331 0.000000115 0.000000051 23 6 0.000001233 0.000000212 0.000000372 24 6 0.000000905 0.000000248 0.000000309 25 6 0.000001196 0.000000327 0.000000247 26 6 0.000001715 0.000000426 0.000000415 27 6 0.000001916 0.000000518 0.000000469 28 6 0.000001581 0.000000426 0.000000276 29 6 0.000001002 0.000000341 0.000000192 30 6 0.000000842 0.000000235 0.000000099 31 6 0.000001716 0.000000553 0.000000439 32 1 -0.000001772 0.000000027 -0.000000900 33 1 -0.000000181 0.000000285 -0.000000350 34 1 -0.000000621 -0.000000807 0.000000423 35 1 -0.000002091 -0.000001419 0.000000332 36 1 -0.000000469 0.000000083 -0.000000282 37 1 0.000001658 0.000000243 0.000000571 38 1 0.000001993 0.000000388 0.000000544 39 1 0.000002319 0.000000526 0.000000630 40 1 0.000000752 0.000000355 0.000000044 41 1 0.000000412 0.000000236 -0.000000023 42 1 -0.000000778 0.000000475 -0.000000802 43 1 -0.000000170 0.000000607 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000816 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 0.000000024 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 64 DE= 2.73D-11 DEPred=-3.87D-12 R=-7.06D+00 Trust test=-7.06D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00397 0.00423 0.00673 Eigenvalues --- 0.01167 0.01513 0.01539 0.01706 0.01795 Eigenvalues --- 0.01827 0.01840 0.01948 0.02061 0.02074 Eigenvalues --- 0.02076 0.02107 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02194 0.02211 0.02217 0.02261 Eigenvalues --- 0.02365 0.02444 0.02457 0.02511 0.02529 Eigenvalues --- 0.02633 0.04211 0.04682 0.04797 0.05457 Eigenvalues --- 0.05548 0.06379 0.06596 0.07085 0.07362 Eigenvalues --- 0.07551 0.08420 0.09377 0.11773 0.12670 Eigenvalues --- 0.15087 0.15706 0.15825 0.15935 0.15973 Eigenvalues --- 0.15998 0.16006 0.16008 0.16037 0.16168 Eigenvalues --- 0.16220 0.16430 0.18802 0.21136 0.22038 Eigenvalues --- 0.22648 0.22989 0.23099 0.23696 0.23749 Eigenvalues --- 0.23863 0.24255 0.24766 0.24794 0.24978 Eigenvalues --- 0.25052 0.25270 0.25771 0.25905 0.26441 Eigenvalues --- 0.27624 0.28625 0.32143 0.33487 0.34330 Eigenvalues --- 0.34377 0.34834 0.34980 0.35236 0.35329 Eigenvalues --- 0.35369 0.35396 0.35449 0.35569 0.35820 Eigenvalues --- 0.35867 0.35998 0.36336 0.37038 0.40233 Eigenvalues --- 0.40510 0.41021 0.41401 0.41983 0.42504 Eigenvalues --- 0.43221 0.44253 0.44988 0.45667 0.45955 Eigenvalues --- 0.46566 0.46665 0.46819 0.47369 0.48896 Eigenvalues --- 0.49500 0.50755 0.51664 0.52444 0.52718 Eigenvalues --- 0.53947 0.54428 0.55121 0.56315 0.57161 Eigenvalues --- 0.60260 0.65947 1.27005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.26494663D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.02212733D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08791 0.00000 0.00000 0.00005 0.00005 -3.08786 D80 0.05415 0.00000 0.00000 0.00005 0.00005 0.05420 D81 0.06446 0.00000 0.00000 0.00005 0.00005 0.06451 D82 -3.07666 0.00000 0.00000 0.00005 0.00005 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.678805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198775 5.352531 7.722976 2 9 0 -0.353012 7.413171 1.487241 3 9 0 2.966464 10.152439 4.811433 4 8 0 2.742684 5.923942 5.048033 5 1 0 1.796857 5.734409 4.989635 6 7 0 5.148900 6.094971 1.614913 7 7 0 4.904320 8.154300 2.517148 8 7 0 4.749819 7.200354 3.460390 9 7 0 1.889742 7.722706 8.747284 10 7 0 -0.115153 9.158089 15.936224 11 6 0 5.141991 7.441099 1.432346 12 6 0 4.893848 5.982652 2.904682 13 6 0 4.426357 7.547101 4.820151 14 6 0 2.929920 7.315457 5.138502 15 6 0 2.021644 8.094502 4.130966 16 6 0 1.198409 7.391234 3.246299 17 6 0 0.432561 8.101842 2.334544 18 6 0 0.407870 9.498274 2.323061 19 6 0 1.253137 10.183151 3.174624 20 6 0 2.054955 9.486351 4.035989 21 6 0 2.579142 7.838790 6.473702 22 6 0 2.214444 7.117886 7.595908 23 6 0 1.759237 5.500523 9.343258 24 6 0 1.640886 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061517 6.428832 12.130135 27 6 0 0.705991 6.897849 13.384432 28 6 0 0.550905 8.274386 13.592693 29 6 0 0.755630 9.173218 12.537140 30 6 0 1.110403 8.693787 11.287466 31 6 0 0.183584 8.762082 14.885461 32 1 0 5.323338 7.910838 0.475007 33 1 0 4.805646 5.068003 3.472760 34 1 0 1.178596 6.308538 3.205814 35 1 0 -0.319249 9.997044 1.682645 36 1 0 2.596125 8.916411 6.601153 37 1 0 1.599205 4.618044 9.947928 38 1 0 1.181593 5.359944 11.990862 39 1 0 0.549174 6.204890 14.203646 40 1 0 0.635218 10.238391 12.701893 41 1 0 1.270302 9.380668 10.464042 42 1 0 4.681290 8.595156 4.962327 43 1 0 5.015463 6.929210 5.502413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045725 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823700 5.659063 5.607479 4.195883 4.770214 7 N 6.501579 5.408283 3.607159 4.006563 4.650311 8 N 5.300181 5.475170 3.704117 2.859795 3.634221 9 N 2.600468 7.604865 4.749089 4.200895 4.252280 10 N 9.343124 14.555907 11.586460 11.712372 11.627777 11 C 7.252356 5.495349 4.847940 4.596916 5.172719 12 C 5.556657 5.620059 4.973694 3.037253 3.741658 13 C 4.266691 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464192 2.521484 16 C 5.019729 2.345564 3.633169 2.789978 2.478393 17 C 6.301858 1.345108 4.093970 4.176474 3.809928 18 C 7.039432 2.371748 3.628544 5.064847 4.817321 19 C 6.701987 3.619359 2.369721 4.885619 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800299 2.875088 2.392890 2.691254 22 C 1.769991 6.632860 4.186567 2.862903 2.980109 23 C 1.685351 8.356843 6.605691 4.426670 4.360064 24 C 2.559463 8.496012 6.070921 4.893695 4.867579 25 C 3.989952 9.716639 7.075311 6.352773 6.303239 26 C 4.677053 10.781512 8.429559 7.296397 7.211775 27 C 6.055452 11.955341 9.444491 8.636676 8.544952 28 C 6.760642 12.169664 9.299061 9.129058 9.056296 29 C 6.313199 11.243981 8.095258 8.401958 8.359091 30 C 5.005410 9.991294 6.892868 7.019039 6.992268 31 C 8.184572 13.476638 10.543412 10.553626 10.473625 32 H 8.297040 5.787334 5.420722 5.614276 6.128194 33 H 4.994103 6.004486 5.570110 2.733117 3.434795 34 H 4.728580 2.553337 4.533217 2.447051 1.973293 35 H 8.024808 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091735 2.206358 3.374690 3.655264 37 H 2.418547 9.121793 7.673494 5.198258 5.086257 38 H 4.387433 10.811883 8.814645 7.138486 7.038179 39 H 6.741422 12.805500 10.470916 9.418899 9.309998 40 H 7.148842 11.607191 8.228089 9.035345 9.006342 41 H 4.959978 9.332156 5.951855 6.591662 6.598606 42 H 4.929369 6.230369 2.321321 3.301655 4.062582 43 H 3.917978 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934590 6.033584 0.000000 10 N 15.562548 14.362253 13.533186 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796207 14.317632 13 C 3.592256 2.429190 1.440074 4.678421 12.115596 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633143 12.044137 16 C 4.466329 3.853273 3.562974 5.554156 12.879497 17 C 5.175834 4.475793 4.551805 6.587135 13.653620 18 C 5.878887 4.697020 5.042467 6.827827 13.627454 19 C 5.858573 4.228433 4.604946 6.124834 12.875613 20 C 5.189948 3.492867 3.580417 5.033293 12.100939 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851540 1.340486 8.896646 23 C 8.459935 7.970562 6.814774 2.304412 7.769062 24 C 8.869256 8.021122 7.003897 1.338563 6.855551 25 C 10.291814 9.329584 8.367541 2.436251 5.384959 26 C 11.286632 10.495423 9.453216 3.715340 4.829049 27 C 12.605778 11.717615 10.720572 4.856419 3.506366 28 C 13.013786 11.901023 11.020344 5.057156 2.591660 29 C 12.168461 10.892661 10.111040 4.213455 3.508884 30 C 10.799147 9.570963 8.760069 2.828939 4.829960 31 C 14.417880 13.252544 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585631 14.010032 34 H 4.282510 4.214513 3.689685 5.763114 13.109427 35 H 6.717992 5.601587 6.056179 7.743472 14.279706 36 H 6.272142 4.752649 4.177038 2.555344 9.723836 37 H 9.177189 8.868224 7.660473 3.341390 7.707835 38 H 11.132839 10.555491 9.428059 4.074914 5.627907 39 H 13.403199 12.623063 11.578165 5.820033 3.487771 40 H 12.667374 11.238225 10.562433 4.851951 3.491562 41 H 10.205214 8.824012 8.118617 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989545 43 H 3.978242 3.228778 2.077004 4.574818 11.838731 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341055 3.969518 3.594573 2.565990 1.398191 17 C 4.840380 4.971831 4.736706 3.836324 2.398410 18 C 5.238057 5.729038 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421695 22 C 6.831143 5.520468 3.575138 2.567058 3.605104 23 C 8.819943 7.177290 5.635646 4.726992 5.827999 24 C 9.022443 7.606576 5.685371 4.788728 5.745952 25 C 10.386091 9.031816 7.004750 6.157928 7.020548 26 C 11.494245 9.999741 8.124564 7.291088 8.226968 27 C 12.760313 11.322584 9.359998 8.550767 9.422821 28 C 13.024841 11.762091 9.617981 8.834738 9.577041 29 C 12.064694 10.958504 8.698874 7.932128 8.569141 30 C 10.721303 9.588315 7.357758 6.558978 7.239129 31 C 14.398511 13.170075 10.990348 10.229286 10.930841 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487359 3.741655 3.832502 2.795765 2.180895 35 H 6.034952 6.692166 6.194105 5.448940 3.885063 36 H 5.947651 5.248845 2.897710 2.194042 2.665968 37 H 9.645524 7.894565 6.547233 5.672514 6.789791 38 H 11.467268 9.835003 8.168920 7.337269 8.364297 39 H 13.628217 12.107525 10.241291 9.438122 10.353631 40 H 12.455462 11.499243 9.150826 8.426985 8.943110 41 H 10.016159 9.045469 6.721320 5.948176 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969520 4.258901 2.988591 22 C 4.475059 5.641385 6.060765 5.465136 4.278795 23 C 6.407982 7.592694 8.190932 7.761133 6.643898 24 C 6.518128 7.594734 7.960635 7.363571 6.287381 25 C 7.821836 8.807592 9.052856 8.396689 7.400257 26 C 8.936862 9.957316 10.296962 9.712508 8.709222 27 C 10.162069 11.118650 11.366839 10.739309 9.793541 28 C 10.404186 11.260093 11.336797 10.614739 9.749955 29 C 9.470546 10.263779 10.225165 9.429962 8.605572 30 C 8.146457 8.998037 9.027807 8.249653 7.355559 31 C 11.763468 12.570736 12.585951 11.845129 11.033478 32 H 4.996507 5.235843 5.486080 5.386823 5.083813 33 H 4.296609 5.442756 6.347405 6.234897 5.235009 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840361 3.892216 2.682865 37 H 7.263819 8.453492 9.130965 8.773131 7.671972 38 H 8.977406 10.065959 10.544705 10.049602 9.003888 39 H 11.040488 12.020299 12.329422 11.745699 10.789653 40 H 9.890993 10.587154 10.407671 9.547446 8.813575 41 H 7.487244 8.271997 8.187380 7.333477 6.476628 42 H 4.065051 5.019990 5.103279 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856891 10.014249 11.358257 33 H 4.651906 5.283626 6.628003 7.230445 8.675837 34 H 3.870697 4.582680 6.217576 6.558858 7.926769 35 H 6.001080 7.048108 9.122707 8.859009 9.887622 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915339 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108003 5.916493 7.110849 43 H 2.776040 3.502004 5.234142 5.407102 6.721353 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498058 13.747701 13.963594 12.959652 11.630610 33 H 9.529979 10.881027 11.436641 10.743295 9.373940 34 H 8.925899 10.206611 10.589891 9.770308 8.426574 35 H 11.126037 12.148578 12.065403 10.938652 9.797702 36 H 6.254016 7.325304 7.312780 6.220073 4.921225 37 H 2.886189 4.219586 5.268024 5.307094 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317043 9.466558 9.573202 8.551184 7.264183 43 H 7.733743 8.983249 9.337795 8.524619 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855326 4.163681 0.000000 34 H 11.975979 5.215703 3.842614 0.000000 35 H 13.269978 6.135913 7.332429 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509846 5.818839 37 H 6.599717 10.698032 7.239581 6.963532 10.046343 38 H 4.577036 12.501041 9.261590 8.836114 11.402393 39 H 2.671658 14.634835 11.600085 11.016316 13.111447 40 H 2.674216 13.300101 11.371115 10.291477 11.063140 41 H 4.594840 10.879720 8.942916 7.882148 8.945362 42 H 10.896138 4.584381 3.830807 4.536830 6.142230 43 H 10.712052 5.131587 2.761811 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213232 0.000000 39 H 8.327079 4.661735 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110383 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492043 10.401429 8.886608 43 H 3.318041 6.064233 7.698125 9.807335 9.053714 41 42 43 41 H 0.000000 42 H 6.520793 0.000000 43 H 6.682338 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659559537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000049 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2013 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2168 1837. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000845 0.000000086 0.000000301 2 9 -0.000001360 -0.000001463 0.000000692 3 9 -0.000001266 -0.000000033 -0.000000506 4 8 -0.000000072 -0.000000111 0.000000064 5 1 0.000000080 -0.000000369 0.000000362 6 7 -0.000001069 0.000000135 -0.000000615 7 7 -0.000001267 0.000000191 -0.000000786 8 7 -0.000000908 0.000000301 -0.000000646 9 7 0.000000445 0.000000193 0.000000017 10 7 0.000001907 0.000000584 0.000000403 11 6 -0.000001359 0.000000106 -0.000000740 12 6 -0.000000455 0.000000233 -0.000000502 13 6 -0.000000565 0.000000340 -0.000000611 14 6 -0.000000324 0.000000015 -0.000000164 15 6 -0.000000905 -0.000000423 -0.000000028 16 6 -0.000000885 -0.000000764 0.000000285 17 6 -0.000001363 -0.000001176 0.000000365 18 6 -0.000001771 -0.000001069 0.000000251 19 6 -0.000001698 -0.000000787 -0.000000099 20 6 -0.000001336 -0.000000455 -0.000000349 21 6 -0.000000190 0.000000076 -0.000000186 22 6 0.000000291 0.000000100 0.000000125 23 6 0.000001277 0.000000228 0.000000358 24 6 0.000000982 0.000000206 0.000000252 25 6 0.000001146 0.000000323 0.000000274 26 6 0.000001708 0.000000371 0.000000446 27 6 0.000001875 0.000000445 0.000000506 28 6 0.000001552 0.000000444 0.000000353 29 6 0.000001041 0.000000394 0.000000144 30 6 0.000000835 0.000000302 0.000000121 31 6 0.000001784 0.000000506 0.000000326 32 1 -0.000001794 0.000000028 -0.000000859 33 1 -0.000000179 0.000000289 -0.000000337 34 1 -0.000000603 -0.000000780 0.000000457 35 1 -0.000002060 -0.000001444 0.000000322 36 1 -0.000000463 0.000000095 -0.000000300 37 1 0.000001648 0.000000252 0.000000536 38 1 0.000001957 0.000000430 0.000000582 39 1 0.000002311 0.000000538 0.000000599 40 1 0.000000768 0.000000348 0.000000038 41 1 0.000000427 0.000000227 -0.000000000 42 1 -0.000000805 0.000000448 -0.000000801 43 1 -0.000000179 0.000000641 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 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 0.000000021 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 65 DE= -9.09D-12 DEPred=-5.68D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00107 0.00273 0.00383 0.00414 0.00655 Eigenvalues --- 0.01166 0.01509 0.01541 0.01707 0.01797 Eigenvalues --- 0.01836 0.01839 0.01927 0.02057 0.02074 Eigenvalues --- 0.02076 0.02114 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02262 Eigenvalues --- 0.02378 0.02450 0.02458 0.02511 0.02527 Eigenvalues --- 0.02628 0.04207 0.04661 0.04793 0.05441 Eigenvalues --- 0.05543 0.06363 0.06591 0.07118 0.07369 Eigenvalues --- 0.07542 0.08421 0.09366 0.11804 0.12677 Eigenvalues --- 0.15121 0.15692 0.15820 0.15936 0.15966 Eigenvalues --- 0.15999 0.16006 0.16009 0.16032 0.16164 Eigenvalues --- 0.16203 0.16431 0.18780 0.21145 0.22039 Eigenvalues --- 0.22649 0.22998 0.23108 0.23655 0.23708 Eigenvalues --- 0.23864 0.24223 0.24748 0.24803 0.24961 Eigenvalues --- 0.25043 0.25280 0.25769 0.25900 0.26423 Eigenvalues --- 0.27616 0.28613 0.32135 0.33478 0.34312 Eigenvalues --- 0.34401 0.34826 0.34981 0.35235 0.35329 Eigenvalues --- 0.35368 0.35398 0.35448 0.35569 0.35820 Eigenvalues --- 0.35859 0.36001 0.36219 0.37006 0.40215 Eigenvalues --- 0.40480 0.40951 0.41367 0.41970 0.42502 Eigenvalues --- 0.43228 0.44203 0.44948 0.45672 0.45856 Eigenvalues --- 0.46558 0.46662 0.46807 0.47355 0.48861 Eigenvalues --- 0.49482 0.50731 0.51653 0.52403 0.52631 Eigenvalues --- 0.53953 0.54458 0.55086 0.56311 0.57196 Eigenvalues --- 0.60286 0.65956 1.26996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.19856580D-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= 1.07074192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003611 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00005 -0.00005 -3.08792 D80 0.05420 -0.00000 0.00000 -0.00005 -0.00005 0.05415 D81 0.06451 -0.00000 0.00000 -0.00005 -0.00005 0.06445 D82 -3.07661 -0.00000 0.00000 -0.00005 -0.00005 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.482636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722981 2 9 0 -0.353031 7.413143 1.487273 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048038 5 1 0 1.796883 5.734398 4.989642 6 7 0 5.148894 6.094993 1.614896 7 7 0 4.904317 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889753 7.722704 8.747285 10 7 0 -0.115174 9.158099 15.936213 11 6 0 5.141983 7.441121 1.432334 12 6 0 4.893850 5.982668 2.904665 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407850 9.498252 2.323079 19 6 0 1.253122 10.183135 3.174632 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579158 7.838787 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705923 6.897850 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110460 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910864 0.474996 33 1 0 4.805654 5.068017 3.472741 34 1 0 1.178596 6.308523 3.205835 35 1 0 -0.319276 9.997017 1.682668 36 1 0 2.596138 8.916408 6.601154 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181482 5.359938 11.990839 39 1 0 0.549057 6.204888 14.203617 40 1 0 0.635314 10.238401 12.701909 41 1 0 1.270406 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015483 6.929221 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823711 5.659063 5.607467 4.195885 4.770212 7 N 6.501587 5.408297 3.607148 4.006568 4.650315 8 N 5.300190 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555869 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847928 4.596921 5.172721 12 C 5.556668 5.620056 4.973685 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495987 6.070923 4.893696 4.867575 25 C 3.989952 9.716610 7.075313 6.352774 6.303235 26 C 4.677055 10.781458 8.429563 7.296398 7.211762 27 C 6.055453 11.955287 9.444493 8.636676 8.544941 28 C 6.760644 12.169629 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991288 6.892864 7.019039 6.992274 31 C 8.184573 13.476602 10.543411 10.553626 10.473622 32 H 8.297049 5.787350 5.420709 5.614281 6.128198 33 H 4.994115 6.004477 5.570102 2.733113 3.434786 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811812 8.814654 7.138488 7.038159 39 H 6.741424 12.805431 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369193 15 C 4.484232 3.304214 2.948238 4.633136 12.044124 16 C 4.466329 3.853284 3.562977 5.554143 12.879474 17 C 5.175830 4.475803 4.551806 6.587119 13.653590 18 C 5.878877 4.697024 5.042464 6.827813 13.627424 19 C 5.858560 4.228430 4.604939 6.124825 12.875593 20 C 5.189937 3.492862 3.580411 5.033288 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495441 9.453239 3.715342 4.829049 27 C 12.605798 11.717631 10.720593 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760064 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282517 4.214529 3.689692 5.763099 13.109403 35 H 6.717982 5.601590 6.056176 7.743457 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868233 7.660484 3.341391 7.707840 38 H 11.132872 10.555521 9.428094 4.074917 5.627906 39 H 13.403226 12.623086 11.578193 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228777 2.077004 4.574830 11.838749 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770040 2.560717 1.564291 0.000000 16 C 4.341062 3.969515 3.594575 2.565990 1.398191 17 C 4.840386 4.971825 4.736707 3.836324 2.398409 18 C 5.238055 5.729029 5.117692 4.364875 2.800600 19 C 5.067295 5.565223 4.441376 3.859027 2.422322 20 C 4.526779 4.649191 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494263 9.999766 8.124589 7.291091 8.226952 27 C 12.760329 11.322607 9.360020 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357752 6.558975 7.239125 31 C 14.398514 13.170087 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368095 4.164557 34 H 4.487373 3.741657 3.832506 2.795765 2.180895 35 H 6.034950 6.692157 6.194105 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467297 9.835040 8.168957 7.337276 8.364278 39 H 13.628239 12.107556 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943108 41 H 10.016141 9.045456 6.721299 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960617 7.363560 6.287375 25 C 7.821817 8.807569 9.052834 8.396675 7.400249 26 C 8.936829 9.957273 10.296922 9.712482 8.709209 27 C 10.162037 11.118607 11.366798 10.739283 9.793527 28 C 10.404165 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263770 10.225156 9.429955 8.605567 30 C 8.146452 8.998032 9.027803 8.249651 7.355556 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996517 5.235852 5.486080 5.386815 5.083805 33 H 4.296600 5.442745 6.347392 6.234885 5.234999 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065904 10.544654 10.049570 9.003873 39 H 11.040447 12.020245 12.329370 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547447 8.813573 41 H 7.487254 8.272012 8.187395 7.333488 6.476632 42 H 4.065054 5.019992 5.103280 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651906 5.283632 6.628018 7.230459 8.675851 34 H 3.870692 4.582668 6.217558 6.558840 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234160 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747714 13.963596 12.959644 11.630602 33 H 9.530007 10.881054 11.436656 10.743298 9.373941 34 H 8.925864 10.206576 10.589869 9.770300 8.426569 35 H 11.125989 12.148528 12.065371 10.938642 9.797697 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317068 9.466581 9.573210 8.551176 7.264172 43 H 7.733783 8.983286 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215720 3.842609 0.000000 35 H 13.269943 6.135913 7.332416 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698042 7.239597 6.963513 10.046323 38 H 4.577035 12.501067 9.261631 8.836068 11.402331 39 H 2.671658 14.634855 11.600120 11.016272 13.111385 40 H 2.674216 13.300084 11.371110 10.291478 11.063145 41 H 4.594840 10.879701 8.942905 7.882157 8.945382 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712071 5.131586 2.761816 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492083 10.401461 8.886587 43 H 3.318042 6.064250 7.698184 9.807384 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662930522 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000051 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1901 1858. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2359 1842. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000851 0.000000183 0.000000332 2 9 -0.000001394 -0.000001482 0.000000646 3 9 -0.000001352 -0.000000129 -0.000000656 4 8 0.000000111 -0.000000054 0.000000041 5 1 -0.000000065 -0.000000360 0.000000348 6 7 -0.000000837 0.000000140 -0.000000613 7 7 -0.000001386 0.000000151 -0.000000838 8 7 -0.000000645 0.000000208 -0.000000631 9 7 0.000000462 0.000000144 0.000000041 10 7 0.000001948 0.000000564 0.000000347 11 6 -0.000001435 0.000000151 -0.000000787 12 6 -0.000000741 0.000000300 -0.000000413 13 6 -0.000000575 0.000000368 -0.000000511 14 6 -0.000000483 0.000000018 -0.000000190 15 6 -0.000000773 -0.000000542 0.000000079 16 6 -0.000000934 -0.000000749 0.000000244 17 6 -0.000001324 -0.000001016 0.000000426 18 6 -0.000001710 -0.000001255 0.000000148 19 6 -0.000001799 -0.000000742 -0.000000137 20 6 -0.000001214 -0.000000323 -0.000000082 21 6 -0.000000182 0.000000030 -0.000000200 22 6 0.000000333 0.000000121 0.000000060 23 6 0.000001233 0.000000212 0.000000357 24 6 0.000000884 0.000000249 0.000000341 25 6 0.000001204 0.000000335 0.000000238 26 6 0.000001718 0.000000433 0.000000400 27 6 0.000001918 0.000000539 0.000000471 28 6 0.000001589 0.000000414 0.000000255 29 6 0.000000994 0.000000336 0.000000209 30 6 0.000000848 0.000000210 0.000000087 31 6 0.000001701 0.000000563 0.000000464 32 1 -0.000001768 0.000000024 -0.000000909 33 1 -0.000000183 0.000000283 -0.000000348 34 1 -0.000000627 -0.000000812 0.000000422 35 1 -0.000002100 -0.000001417 0.000000335 36 1 -0.000000471 0.000000084 -0.000000277 37 1 0.000001661 0.000000239 0.000000576 38 1 0.000001998 0.000000381 0.000000538 39 1 0.000002320 0.000000525 0.000000635 40 1 0.000000750 0.000000356 0.000000045 41 1 0.000000411 0.000000239 -0.000000027 42 1 -0.000000768 0.000000480 -0.000000803 43 1 -0.000000167 0.000000600 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000816 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 0.000000032 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 66 DE= -1.59D-11 DEPred=-7.48D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00267 0.00396 0.00424 0.00674 Eigenvalues --- 0.01167 0.01513 0.01538 0.01706 0.01795 Eigenvalues --- 0.01822 0.01840 0.01951 0.02063 0.02073 Eigenvalues --- 0.02076 0.02107 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02194 0.02211 0.02217 0.02262 Eigenvalues --- 0.02370 0.02447 0.02457 0.02511 0.02530 Eigenvalues --- 0.02635 0.04211 0.04687 0.04799 0.05462 Eigenvalues --- 0.05548 0.06382 0.06598 0.07079 0.07365 Eigenvalues --- 0.07554 0.08420 0.09378 0.11765 0.12669 Eigenvalues --- 0.15081 0.15704 0.15823 0.15936 0.15973 Eigenvalues --- 0.15998 0.16006 0.16009 0.16037 0.16168 Eigenvalues --- 0.16223 0.16435 0.18799 0.21118 0.22038 Eigenvalues --- 0.22647 0.22987 0.23101 0.23696 0.23756 Eigenvalues --- 0.23860 0.24259 0.24774 0.24794 0.24979 Eigenvalues --- 0.25055 0.25275 0.25778 0.25909 0.26439 Eigenvalues --- 0.27625 0.28629 0.32145 0.33488 0.34331 Eigenvalues --- 0.34376 0.34833 0.34981 0.35236 0.35329 Eigenvalues --- 0.35369 0.35396 0.35449 0.35571 0.35820 Eigenvalues --- 0.35869 0.35998 0.36346 0.37037 0.40241 Eigenvalues --- 0.40513 0.41049 0.41399 0.41993 0.42504 Eigenvalues --- 0.43224 0.44259 0.44989 0.45668 0.45969 Eigenvalues --- 0.46570 0.46666 0.46824 0.47375 0.48913 Eigenvalues --- 0.49509 0.50781 0.51665 0.52451 0.52743 Eigenvalues --- 0.53959 0.54424 0.55114 0.56276 0.57158 Eigenvalues --- 0.60262 0.65955 1.27002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.23339281D-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= 8.91940885D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004404 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33311 D22 -2.41200 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92194 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00001 -0.00001 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00001 -0.00001 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00001 0.00001 -3.03484 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00001 -0.00001 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00482 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12959 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08792 0.00000 0.00000 0.00006 0.00006 -3.08785 D80 0.05415 0.00000 0.00000 0.00006 0.00006 0.05421 D81 0.06445 0.00000 0.00000 0.00006 0.00006 0.06452 D82 -3.07667 0.00000 0.00000 0.00006 0.00006 -3.07660 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.125723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198770 5.352532 7.722976 2 9 0 -0.353008 7.413176 1.487234 3 9 0 2.966464 10.152440 4.811434 4 8 0 2.742679 5.923942 5.048032 5 1 0 1.796851 5.734411 4.989633 6 7 0 5.148900 6.094968 1.614917 7 7 0 4.904322 8.154297 2.517150 8 7 0 4.749818 7.200351 3.460392 9 7 0 1.889740 7.722707 8.747284 10 7 0 -0.115148 9.158087 15.936227 11 6 0 5.141994 7.441096 1.432349 12 6 0 4.893845 5.982649 2.904684 13 6 0 4.426354 7.547099 4.820153 14 6 0 2.929916 7.315457 5.138502 15 6 0 2.021643 8.094504 4.130964 16 6 0 1.198410 7.391237 3.246295 17 6 0 0.432565 8.101846 2.334539 18 6 0 0.407876 9.498278 2.323056 19 6 0 1.253141 10.183154 3.174621 20 6 0 2.054957 9.486353 4.035988 21 6 0 2.579138 7.838791 6.473702 22 6 0 2.214440 7.117887 7.595908 23 6 0 1.759234 5.500524 9.343258 24 6 0 1.640884 6.844520 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061530 6.428832 12.130139 27 6 0 0.706006 6.897849 13.384436 28 6 0 0.550907 8.274384 13.592695 29 6 0 0.755619 9.173216 12.537138 30 6 0 1.110391 8.693786 11.287464 31 6 0 0.183588 8.762080 14.885463 32 1 0 5.323342 7.910834 0.475011 33 1 0 4.805642 5.068000 3.472763 34 1 0 1.178596 6.308541 3.205810 35 1 0 -0.319241 9.997050 1.682638 36 1 0 2.596122 8.916411 6.601153 37 1 0 1.599201 4.618044 9.947928 38 1 0 1.181617 5.359946 11.990868 39 1 0 0.549200 6.204890 14.203652 40 1 0 0.635198 10.238388 12.701890 41 1 0 1.270279 9.380666 10.464037 42 1 0 4.681288 8.595154 4.962329 43 1 0 5.015459 6.929207 5.502416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045729 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789002 4.439251 4.573700 0.966396 0.000000 6 N 6.823699 5.659061 5.607480 4.195883 4.770214 7 N 6.501578 5.408281 3.607161 4.006563 4.650311 8 N 5.300179 5.475169 3.704119 2.859795 3.634222 9 N 2.600469 7.604870 4.749089 4.200895 4.252280 10 N 9.343124 14.555916 11.586461 11.712372 11.627778 11 C 7.252355 5.495347 4.847942 4.596916 5.172719 12 C 5.556654 5.620057 4.973696 3.037253 3.741658 13 C 4.266689 5.828257 2.986495 2.349751 3.198257 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522425 3.618354 2.364493 2.464192 2.521484 16 C 5.019732 2.345564 3.633169 2.789978 2.478393 17 C 6.301862 1.345108 4.093970 4.176474 3.809928 18 C 7.039435 2.371748 3.628544 5.064847 4.817321 19 C 6.701989 3.619359 2.369721 4.885619 4.835411 20 C 5.541032 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800301 2.875087 2.392890 2.691254 22 C 1.769992 6.632864 4.186567 2.862902 2.980110 23 C 1.685351 8.356848 6.605691 4.426670 4.360065 24 C 2.559463 8.496018 6.070921 4.893695 4.867580 25 C 3.989951 9.716646 7.075311 6.352773 6.303240 26 C 4.677053 10.781524 8.429559 7.296397 7.211778 27 C 6.055451 11.955354 9.444490 8.636675 8.544955 28 C 6.760642 12.169672 9.299061 9.129058 9.056297 29 C 6.313199 11.243984 8.095259 8.401958 8.359090 30 C 5.005410 9.991296 6.892869 7.019039 6.992267 31 C 8.184571 13.476647 10.543413 10.553626 10.473626 32 H 8.297039 5.787332 5.420724 5.614276 6.128195 33 H 4.994101 6.004485 5.570111 2.733117 3.434795 34 H 4.728583 2.553337 4.533217 2.447050 1.973295 35 H 8.024812 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091736 2.206357 3.374690 3.655264 37 H 2.418547 9.121799 7.673494 5.198258 5.086259 38 H 4.387432 10.811899 8.814644 7.138485 7.038184 39 H 6.741422 12.805516 10.470916 9.418899 9.310002 40 H 7.148842 11.607191 8.228091 9.035345 9.006340 41 H 4.959978 9.332153 5.951857 6.591662 6.598603 42 H 4.929368 6.230368 2.321321 3.301655 4.062582 43 H 3.917974 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934590 6.033583 0.000000 10 N 15.562546 14.362252 13.533184 7.600053 0.000000 11 C 1.358470 1.319826 2.079597 8.010289 15.522503 12 C 1.319534 2.205980 1.346236 6.796206 14.317630 13 C 3.592255 2.429190 1.440074 4.678419 12.115594 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633145 12.044140 16 C 4.466328 3.853271 3.562973 5.554159 12.879502 17 C 5.175832 4.475792 4.551803 6.587139 13.653628 18 C 5.878886 4.697019 5.042466 6.827831 13.627462 19 C 5.858573 4.228433 4.604945 6.124837 12.875619 20 C 5.189948 3.492867 3.580418 5.033294 12.100942 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740154 5.839811 4.851539 1.340486 8.896646 23 C 8.459933 7.970560 6.814771 2.304412 7.769062 24 C 8.869254 8.021121 7.003895 1.338563 6.855551 25 C 10.291812 9.329583 8.367539 2.436251 5.384959 26 C 11.286627 10.495419 9.453212 3.715340 4.829049 27 C 12.605774 11.717612 10.720568 4.856419 3.506367 28 C 13.013784 11.901022 11.020343 5.057156 2.591660 29 C 12.168462 10.892662 10.111040 4.213455 3.508884 30 C 10.799148 9.570965 8.760070 2.828939 4.829960 31 C 14.417879 13.252543 12.402487 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958544 16.437215 33 H 2.150368 3.232362 2.133117 6.585630 14.010029 34 H 4.282508 4.214511 3.689683 5.763117 13.109432 35 H 6.717990 5.601585 6.056178 7.743478 14.279717 36 H 6.272143 4.752650 4.177038 2.555344 9.723837 37 H 9.177186 8.868222 7.660471 3.341390 7.707834 38 H 11.132833 10.555485 9.428052 4.074913 5.627907 39 H 13.403193 12.623058 11.578159 5.820032 3.487771 40 H 12.667376 11.238228 10.562436 4.851952 3.491562 41 H 10.205217 8.824016 8.118621 2.465726 5.649231 42 H 4.204136 2.494593 2.050850 4.783283 11.989543 43 H 3.978242 3.228778 2.077004 4.574815 11.838727 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547363 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341053 3.969516 3.594572 2.565990 1.398191 17 C 4.840378 4.971829 4.736705 3.836324 2.398410 18 C 5.238056 5.729037 5.117691 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421696 22 C 6.831142 5.520467 3.575137 2.567058 3.605106 23 C 8.819941 7.177288 5.635643 4.726992 5.828001 24 C 9.022442 7.606574 5.685369 4.788728 5.745955 25 C 10.386089 9.031813 7.004747 6.157928 7.020551 26 C 11.494241 9.999736 8.124559 7.291088 8.226972 27 C 12.760310 11.322579 9.359993 8.550767 9.422825 28 C 13.024840 11.762089 9.617979 8.834739 9.577044 29 C 12.064696 10.958504 8.698874 7.932128 8.569142 30 C 10.721304 9.588315 7.357759 6.558979 7.239130 31 C 14.398510 13.170073 10.990346 10.229286 10.930844 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487357 3.741652 3.832501 2.795765 2.180895 35 H 6.034951 6.692165 6.194104 5.448940 3.885063 36 H 5.947652 5.248845 2.897711 2.194042 2.665969 37 H 9.645522 7.894562 6.547231 5.672514 6.789794 38 H 11.467262 9.834995 8.168911 7.337268 8.364302 39 H 13.628212 12.107519 10.241285 9.438121 10.353636 40 H 12.455465 11.499245 9.150829 8.426986 8.943111 41 H 10.016163 9.045472 6.721325 5.948177 6.505888 42 H 3.742307 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538767 4.670080 4.969522 4.258902 2.988591 22 C 4.475061 5.641388 6.060768 5.465138 4.278796 23 C 6.407986 7.592699 8.190937 7.761136 6.643899 24 C 6.518132 7.594739 7.960640 7.363575 6.287383 25 C 7.821841 8.807598 9.052863 8.396694 7.400259 26 C 8.936870 9.957326 10.296972 9.712515 8.709225 27 C 10.162077 11.118661 11.366849 10.739317 9.793545 28 C 10.404192 11.260100 11.336805 10.614744 9.749958 29 C 9.470548 10.263783 10.225169 9.429965 8.605574 30 C 8.146458 8.998039 9.027810 8.249656 7.355561 31 C 11.763474 12.570744 12.585959 11.845135 11.033481 32 H 4.996505 5.235842 5.486079 5.386823 5.083814 33 H 4.296608 5.442754 6.347404 6.234897 5.235010 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941425 4.852679 4.840362 3.892217 2.682865 37 H 7.263823 8.453497 9.130970 8.773134 7.671973 38 H 8.977416 10.065972 10.544718 10.049610 9.003892 39 H 11.040497 12.020312 12.329435 11.745708 10.789657 40 H 9.890994 10.587154 10.407672 9.547448 8.813577 41 H 7.487243 8.271994 8.187378 7.333476 6.476628 42 H 4.065050 5.019989 5.103279 4.179693 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546918 4.969586 3.755921 2.420971 30 C 5.104953 4.162928 3.794451 2.477544 1.401569 31 C 8.794820 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856889 10.014248 11.358256 33 H 4.651906 5.283624 6.628000 7.230443 8.675834 34 H 3.870698 4.582682 6.217580 6.558862 7.926774 35 H 6.001081 7.048112 9.122713 8.859015 9.887630 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942132 38 H 6.207806 4.844869 2.713530 2.746423 2.166888 39 H 8.157353 6.875236 5.058038 4.652630 3.404389 40 H 6.951784 6.188908 5.915338 4.624227 3.405289 41 H 4.473619 3.773298 4.068259 2.667122 2.148737 42 H 2.697289 3.899154 6.108001 5.916491 7.110847 43 H 2.776040 3.502002 5.234138 5.407098 6.721349 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498055 13.747698 13.963593 12.959654 11.630611 33 H 9.529973 10.881021 11.436638 10.743295 9.373940 34 H 8.925907 10.206619 10.589897 9.770310 8.426576 35 H 11.126049 12.148591 12.065413 10.938656 9.797705 36 H 6.254015 7.325303 7.312781 6.220074 4.921227 37 H 2.886189 4.219585 5.268023 5.307093 4.317981 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317037 9.466553 9.573200 8.551186 7.264185 43 H 7.733734 8.983241 9.337791 8.524619 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855323 4.163681 0.000000 34 H 11.975984 5.215701 3.842612 0.000000 35 H 13.269988 6.135911 7.332427 4.262471 0.000000 36 H 8.629828 6.780748 5.429463 4.509847 5.818840 37 H 6.599716 10.698030 7.239577 6.963537 10.046349 38 H 4.577036 12.501036 9.261582 8.836124 11.402408 39 H 2.671658 14.634831 11.600077 11.016325 13.111463 40 H 2.674216 13.300105 11.371117 10.291478 11.063142 41 H 4.594840 10.879723 8.942918 7.882146 8.945361 42 H 10.896136 4.584381 3.830807 4.536828 6.142229 43 H 10.712048 5.131587 2.761812 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610469 2.213233 0.000000 39 H 8.327078 4.661735 2.451591 0.000000 40 H 6.543076 6.332604 4.960174 4.304857 0.000000 41 H 4.110385 4.801784 4.301775 4.958854 2.479314 42 H 2.671492 7.083281 8.492034 10.401422 8.886612 43 H 3.318041 6.064229 7.698113 9.807325 9.053717 41 42 43 41 H 0.000000 42 H 6.520799 0.000000 43 H 6.682343 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167532 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5658861140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000062 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2850. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3466 1168. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000838 0.000000088 0.000000309 2 9 -0.000001358 -0.000001465 0.000000685 3 9 -0.000001270 -0.000000041 -0.000000503 4 8 -0.000000067 -0.000000106 0.000000050 5 1 0.000000075 -0.000000368 0.000000366 6 7 -0.000001086 0.000000140 -0.000000641 7 7 -0.000001262 0.000000181 -0.000000786 8 7 -0.000000921 0.000000303 -0.000000661 9 7 0.000000449 0.000000200 -0.000000003 10 7 0.000001906 0.000000584 0.000000400 11 6 -0.000001351 0.000000109 -0.000000734 12 6 -0.000000433 0.000000246 -0.000000480 13 6 -0.000000587 0.000000328 -0.000000607 14 6 -0.000000317 0.000000037 -0.000000169 15 6 -0.000000895 -0.000000452 -0.000000000 16 6 -0.000000882 -0.000000753 0.000000280 17 6 -0.000001362 -0.000001172 0.000000365 18 6 -0.000001764 -0.000001066 0.000000263 19 6 -0.000001705 -0.000000795 -0.000000101 20 6 -0.000001330 -0.000000443 -0.000000364 21 6 -0.000000189 0.000000078 -0.000000223 22 6 0.000000283 0.000000092 0.000000164 23 6 0.000001293 0.000000228 0.000000333 24 6 0.000000980 0.000000196 0.000000282 25 6 0.000001141 0.000000338 0.000000266 26 6 0.000001708 0.000000367 0.000000437 27 6 0.000001866 0.000000459 0.000000518 28 6 0.000001555 0.000000431 0.000000348 29 6 0.000001043 0.000000397 0.000000157 30 6 0.000000841 0.000000286 0.000000109 31 6 0.000001782 0.000000509 0.000000335 32 1 -0.000001795 0.000000026 -0.000000859 33 1 -0.000000182 0.000000284 -0.000000330 34 1 -0.000000608 -0.000000781 0.000000464 35 1 -0.000002065 -0.000001448 0.000000325 36 1 -0.000000465 0.000000102 -0.000000297 37 1 0.000001645 0.000000248 0.000000533 38 1 0.000001951 0.000000429 0.000000584 39 1 0.000002310 0.000000539 0.000000597 40 1 0.000000770 0.000000348 0.000000039 41 1 0.000000430 0.000000229 -0.000000000 42 1 -0.000000799 0.000000448 -0.000000803 43 1 -0.000000175 0.000000639 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000814 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 0.000000027 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 67 DE= 1.41D-11 DEPred=-9.13D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00110 0.00274 0.00378 0.00415 0.00653 Eigenvalues --- 0.01165 0.01508 0.01541 0.01707 0.01797 Eigenvalues --- 0.01831 0.01838 0.01927 0.02058 0.02074 Eigenvalues --- 0.02076 0.02116 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02264 Eigenvalues --- 0.02384 0.02455 0.02459 0.02512 0.02527 Eigenvalues --- 0.02628 0.04205 0.04667 0.04794 0.05444 Eigenvalues --- 0.05544 0.06359 0.06592 0.07122 0.07375 Eigenvalues --- 0.07542 0.08422 0.09363 0.11811 0.12679 Eigenvalues --- 0.15125 0.15686 0.15816 0.15938 0.15966 Eigenvalues --- 0.15999 0.16006 0.16010 0.16032 0.16163 Eigenvalues --- 0.16200 0.16437 0.18774 0.21126 0.22039 Eigenvalues --- 0.22649 0.22998 0.23110 0.23644 0.23707 Eigenvalues --- 0.23863 0.24222 0.24747 0.24804 0.24959 Eigenvalues --- 0.25043 0.25289 0.25775 0.25902 0.26417 Eigenvalues --- 0.27613 0.28618 0.32132 0.33476 0.34305 Eigenvalues --- 0.34404 0.34825 0.34982 0.35235 0.35329 Eigenvalues --- 0.35368 0.35399 0.35448 0.35571 0.35821 Eigenvalues --- 0.35859 0.36002 0.36196 0.36999 0.40213 Eigenvalues --- 0.40476 0.40960 0.41359 0.41973 0.42502 Eigenvalues --- 0.43238 0.44206 0.44938 0.45675 0.45849 Eigenvalues --- 0.46561 0.46664 0.46808 0.47357 0.48868 Eigenvalues --- 0.49483 0.50744 0.51651 0.52400 0.52627 Eigenvalues --- 0.53964 0.54465 0.55078 0.56279 0.57201 Eigenvalues --- 0.60291 0.65955 1.26996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.52846444D-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= 1.09779962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004557 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00001 0.00001 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12959 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D79 -3.08785 -0.00000 0.00000 -0.00006 -0.00006 -3.08792 D80 0.05421 -0.00000 0.00000 -0.00006 -0.00006 0.05415 D81 0.06452 -0.00000 0.00000 -0.00007 -0.00007 0.06445 D82 -3.07660 -0.00000 0.00000 -0.00006 -0.00006 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00001 -0.00001 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00001 0.00001 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.225145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722982 2 9 0 -0.353032 7.413142 1.487274 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796884 5.734397 4.989642 6 7 0 5.148893 6.094994 1.614895 7 7 0 4.904317 8.154319 2.517140 8 7 0 4.749822 7.200368 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141983 7.441123 1.432333 12 6 0 4.893849 5.982669 2.904664 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929935 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391217 3.246317 17 6 0 0.432547 8.101819 2.334567 18 6 0 0.407850 9.498251 2.323079 19 6 0 1.253122 10.183135 3.174631 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214462 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343262 24 6 0 1.640895 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061452 6.428830 12.130119 27 6 0 0.705920 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755684 9.173225 12.537148 30 6 0 1.110462 8.693792 11.287476 31 6 0 0.183567 8.762090 14.885451 32 1 0 5.323322 7.910866 0.474996 33 1 0 4.805653 5.068018 3.472740 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997016 1.682668 36 1 0 2.596139 8.916408 6.601155 37 1 0 1.599225 4.618041 9.947932 38 1 0 1.181478 5.359938 11.990838 39 1 0 0.549052 6.204888 14.203616 40 1 0 0.635318 10.238402 12.701910 41 1 0 1.270411 9.380674 10.464063 42 1 0 4.681294 8.595167 4.962318 43 1 0 5.015483 6.929222 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659062 5.607466 4.195885 4.770211 7 N 6.501588 5.408298 3.607148 4.006569 4.650315 8 N 5.300190 5.475174 3.704108 2.859797 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847927 4.596921 5.172721 12 C 5.556668 5.620054 4.973684 3.037253 3.741653 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356818 6.605692 4.426670 4.360059 24 C 2.559463 8.495987 6.070923 4.893695 4.867576 25 C 3.989952 9.716609 7.075313 6.352773 6.303235 26 C 4.677055 10.781456 8.429564 7.296397 7.211762 27 C 6.055453 11.955285 9.444494 8.636676 8.544941 28 C 6.760644 12.169628 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992275 31 C 8.184573 13.476601 10.543410 10.553626 10.473622 32 H 8.297050 5.787351 5.420708 5.614282 6.128198 33 H 4.994116 6.004474 5.570101 2.733112 3.434785 34 H 4.728566 2.553337 4.533218 2.447051 1.973287 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198258 5.086252 38 H 4.387435 10.811809 8.814654 7.138488 7.038159 39 H 6.741424 12.805428 10.470921 9.418899 9.309981 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917992 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562557 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346237 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484231 3.304215 2.948237 4.633136 12.044124 16 C 4.466328 3.853285 3.562976 5.554142 12.879473 17 C 5.175829 4.475804 4.551805 6.587119 13.653589 18 C 5.878875 4.697024 5.042463 6.827813 13.627423 19 C 5.858559 4.228429 4.604939 6.124825 12.875593 20 C 5.189935 3.492862 3.580410 5.033288 12.100927 21 C 5.766488 4.600036 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869266 8.021129 7.003907 1.338563 6.855551 25 C 10.291823 9.329590 8.367551 2.436251 5.384959 26 C 11.286654 10.495442 9.453240 3.715342 4.829049 27 C 12.605798 11.717631 10.720594 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252547 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585640 14.010049 34 H 4.282516 4.214530 3.689692 5.763099 13.109402 35 H 6.717980 5.601590 6.056175 7.743457 14.279670 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132874 10.555522 9.428096 4.074918 5.627906 39 H 13.403227 12.623087 11.578194 5.820034 3.487771 40 H 12.667363 11.238206 10.562419 4.851948 3.491562 41 H 10.205199 8.823990 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259343 1.547362 0.000000 15 C 4.176848 3.770039 2.560717 1.564291 0.000000 16 C 4.341063 3.969514 3.594575 2.565990 1.398191 17 C 4.840386 4.971824 4.736707 3.836324 2.398409 18 C 5.238055 5.729027 5.117691 4.364875 2.800600 19 C 5.067294 5.565222 4.441376 3.859027 2.422322 20 C 4.526779 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031828 7.004760 6.157928 7.020538 26 C 11.494263 9.999767 8.124590 7.291091 8.226952 27 C 12.760330 11.322608 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990358 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275522 4.929601 33 H 3.147699 1.080313 2.846973 3.368095 4.164555 34 H 4.487374 3.741656 3.832506 2.795765 2.180895 35 H 6.034949 6.692155 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645535 7.894579 6.547243 5.672514 6.789783 38 H 11.467299 9.835042 8.168959 7.337276 8.364277 39 H 13.628241 12.107557 10.241323 9.438125 10.353610 40 H 12.455446 11.499233 9.150811 8.426980 8.943109 41 H 10.016141 9.045455 6.721298 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988591 22 C 4.475048 5.641374 6.060756 5.465131 4.278792 23 C 6.407965 7.592674 8.190916 7.761123 6.643892 24 C 6.518111 7.594713 7.960617 7.363560 6.287375 25 C 7.821817 8.807568 9.052834 8.396675 7.400249 26 C 8.936828 9.957272 10.296921 9.712482 8.709208 27 C 10.162036 11.118606 11.366797 10.739282 9.793526 28 C 10.404164 11.260064 11.336770 10.614721 9.749945 29 C 9.470538 10.263770 10.225157 9.429956 8.605567 30 C 8.146452 8.998033 9.027804 8.249651 7.355557 31 C 11.763445 12.570706 12.585922 11.845110 11.033467 32 H 4.996518 5.235853 5.486079 5.386814 5.083805 33 H 4.296598 5.442743 6.347390 6.234883 5.234998 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840360 3.892217 2.682866 37 H 7.263801 8.453471 9.130948 8.773121 7.671966 38 H 8.977362 10.065902 10.544652 10.049570 9.003873 39 H 11.040446 12.020243 12.329369 11.745665 10.789635 40 H 9.890994 10.587158 10.407675 9.547448 8.813574 41 H 7.487255 8.272013 8.187397 7.333489 6.476632 42 H 4.065054 5.019992 5.103280 4.179692 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216522 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014255 11.358262 33 H 4.651906 5.283632 6.628019 7.230459 8.675852 34 H 3.870692 4.582668 6.217557 6.558840 7.926748 35 H 6.001077 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916502 7.110858 43 H 2.776044 3.502015 5.234161 5.407120 6.721373 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747715 13.963596 12.959644 11.630601 33 H 9.530009 10.881055 11.436657 10.743298 9.373941 34 H 8.925863 10.206575 10.589868 9.770299 8.426569 35 H 11.125988 12.148528 12.065371 10.938643 9.797698 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466582 9.573210 8.551175 7.264172 43 H 7.733784 8.983288 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215721 3.842607 0.000000 35 H 13.269943 6.135912 7.332413 4.262471 0.000000 36 H 8.629826 6.780742 5.429460 4.509843 5.818838 37 H 6.599721 10.698042 7.239597 6.963513 10.046323 38 H 4.577035 12.501069 9.261633 8.836066 11.402330 39 H 2.671658 14.634856 11.600121 11.016271 13.111383 40 H 2.674216 13.300083 11.371110 10.291478 11.063147 41 H 4.594839 10.879701 8.942905 7.882158 8.945384 42 H 10.896145 4.584379 3.830808 4.536834 6.142230 43 H 10.712072 5.131586 2.761816 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083291 8.492085 10.401463 8.886586 43 H 3.318041 6.064250 7.698187 9.807386 9.053699 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663062879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000065 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2674 594. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000845 0.000000193 0.000000347 2 9 -0.000001398 -0.000001487 0.000000633 3 9 -0.000001365 -0.000000149 -0.000000672 4 8 0.000000131 -0.000000057 0.000000025 5 1 -0.000000079 -0.000000356 0.000000351 6 7 -0.000000819 0.000000138 -0.000000629 7 7 -0.000001397 0.000000138 -0.000000851 8 7 -0.000000623 0.000000190 -0.000000636 9 7 0.000000469 0.000000137 0.000000029 10 7 0.000001953 0.000000562 0.000000343 11 6 -0.000001439 0.000000171 -0.000000792 12 6 -0.000000760 0.000000316 -0.000000387 13 6 -0.000000593 0.000000361 -0.000000486 14 6 -0.000000504 0.000000047 -0.000000198 15 6 -0.000000742 -0.000000581 0.000000118 16 6 -0.000000939 -0.000000733 0.000000230 17 6 -0.000001320 -0.000000995 0.000000434 18 6 -0.000001701 -0.000001284 0.000000140 19 6 -0.000001808 -0.000000729 -0.000000134 20 6 -0.000001196 -0.000000301 -0.000000066 21 6 -0.000000182 0.000000020 -0.000000224 22 6 0.000000335 0.000000131 0.000000075 23 6 0.000001236 0.000000215 0.000000338 24 6 0.000000867 0.000000248 0.000000379 25 6 0.000001209 0.000000345 0.000000228 26 6 0.000001725 0.000000437 0.000000382 27 6 0.000001918 0.000000561 0.000000477 28 6 0.000001597 0.000000403 0.000000236 29 6 0.000000987 0.000000334 0.000000227 30 6 0.000000851 0.000000184 0.000000074 31 6 0.000001690 0.000000571 0.000000482 32 1 -0.000001765 0.000000022 -0.000000918 33 1 -0.000000185 0.000000283 -0.000000344 34 1 -0.000000634 -0.000000817 0.000000426 35 1 -0.000002109 -0.000001416 0.000000336 36 1 -0.000000474 0.000000087 -0.000000273 37 1 0.000001662 0.000000235 0.000000579 38 1 0.000002002 0.000000377 0.000000534 39 1 0.000002321 0.000000523 0.000000638 40 1 0.000000748 0.000000354 0.000000046 41 1 0.000000409 0.000000243 -0.000000030 42 1 -0.000000758 0.000000484 -0.000000804 43 1 -0.000000164 0.000000594 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000039 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 68 DE= 1.09D-11 DEPred=-1.23D-11 R=-8.91D-01 Trust test=-8.91D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00266 0.00396 0.00426 0.00676 Eigenvalues --- 0.01166 0.01514 0.01538 0.01705 0.01795 Eigenvalues --- 0.01819 0.01839 0.01954 0.02064 0.02073 Eigenvalues --- 0.02076 0.02108 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02195 0.02211 0.02217 0.02264 Eigenvalues --- 0.02377 0.02449 0.02458 0.02512 0.02532 Eigenvalues --- 0.02638 0.04211 0.04693 0.04802 0.05466 Eigenvalues --- 0.05549 0.06383 0.06601 0.07074 0.07368 Eigenvalues --- 0.07556 0.08420 0.09379 0.11754 0.12668 Eigenvalues --- 0.15075 0.15703 0.15821 0.15938 0.15974 Eigenvalues --- 0.15998 0.16006 0.16010 0.16039 0.16168 Eigenvalues --- 0.16225 0.16441 0.18796 0.21103 0.22038 Eigenvalues --- 0.22648 0.22985 0.23103 0.23697 0.23761 Eigenvalues --- 0.23858 0.24263 0.24780 0.24794 0.24981 Eigenvalues --- 0.25058 0.25283 0.25784 0.25912 0.26437 Eigenvalues --- 0.27625 0.28633 0.32148 0.33486 0.34332 Eigenvalues --- 0.34373 0.34833 0.34981 0.35236 0.35329 Eigenvalues --- 0.35369 0.35396 0.35449 0.35572 0.35821 Eigenvalues --- 0.35871 0.35999 0.36353 0.37034 0.40243 Eigenvalues --- 0.40515 0.41071 0.41398 0.41998 0.42504 Eigenvalues --- 0.43227 0.44265 0.44990 0.45670 0.45982 Eigenvalues --- 0.46572 0.46668 0.46830 0.47381 0.48929 Eigenvalues --- 0.49518 0.50814 0.51667 0.52455 0.52765 Eigenvalues --- 0.53968 0.54417 0.55106 0.56238 0.57157 Eigenvalues --- 0.60263 0.65956 1.27000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.78134238D-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: 0.53549 0.46451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002069 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 -0.00000 2.61306 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 -0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A6 2.11196 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 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0.00000 0.07523 D59 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 -0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 -0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08792 0.00000 0.00003 0.00000 0.00003 -3.08789 D80 0.05415 0.00000 0.00003 0.00000 0.00003 0.05418 D81 0.06445 0.00000 0.00003 -0.00000 0.00003 0.06448 D82 -3.07667 0.00000 0.00003 -0.00000 0.00003 -3.07664 D83 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D85 0.00235 -0.00000 0.00000 -0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 -0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 -0.00000 0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 -0.00000 0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.585050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413159 1.487258 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742696 5.923940 5.048035 5 1 0 1.796870 5.734404 4.989638 6 7 0 5.148898 6.094981 1.614905 7 7 0 4.904318 8.154308 2.517143 8 7 0 4.749821 7.200360 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498264 2.323072 19 6 0 1.253129 10.183144 3.174629 20 6 0 2.054953 9.486347 4.035991 21 6 0 2.579151 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061488 6.428831 12.130128 27 6 0 0.705959 6.897849 13.384423 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110429 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805653 5.068009 3.472752 34 1 0 1.178595 6.308531 3.205825 35 1 0 -0.319264 9.997033 1.682660 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599214 4.618043 9.947929 38 1 0 1.181542 5.359942 11.990851 39 1 0 0.549119 6.204889 14.203632 40 1 0 0.635262 10.238396 12.701900 41 1 0 1.270350 9.380670 10.464050 42 1 0 4.681293 8.595161 4.962322 43 1 0 5.015473 6.929215 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045717 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439248 4.573700 0.966396 0.000000 6 N 6.823706 5.659065 5.607473 4.195884 4.770213 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604854 4.749090 4.200895 4.252278 10 N 9.343125 14.555886 11.586459 11.712372 11.627775 11 C 7.252361 5.495355 4.847934 4.596917 5.172719 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266695 5.828260 2.986493 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478391 17 C 6.301852 1.345108 4.093970 4.176475 3.809926 18 C 7.039426 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980109 23 C 1.685351 8.356830 6.605692 4.426671 4.360061 24 C 2.559463 8.495999 6.070922 4.893696 4.867577 25 C 3.989952 9.716623 7.075312 6.352774 6.303237 26 C 4.677054 10.781485 8.429561 7.296398 7.211768 27 C 6.055452 11.955314 9.444492 8.636676 8.544946 28 C 6.760643 12.169645 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095256 8.401958 8.359092 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476618 10.543411 10.553626 10.473623 32 H 8.297044 5.787342 5.420715 5.614277 6.128195 33 H 4.994110 6.004485 5.570107 2.733116 3.434792 34 H 4.728573 2.553337 4.533217 2.447051 1.973291 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121780 7.673495 5.198258 5.086254 38 H 4.387434 10.811848 8.814649 7.138487 7.038170 39 H 6.741423 12.805465 10.470918 9.418900 9.309990 40 H 7.148842 11.607190 8.228085 9.035345 9.006345 41 H 4.959978 9.332162 5.951851 6.591663 6.598611 42 H 4.929373 6.230372 2.321318 3.301655 4.062582 43 H 3.917984 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879484 17 C 5.175834 4.475798 4.551806 6.587126 13.653603 18 C 5.878885 4.697022 5.042467 6.827818 13.627436 19 C 5.858569 4.228432 4.604944 6.124828 12.875601 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717623 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601589 6.056179 7.743462 14.279685 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707838 38 H 11.132855 10.555505 9.428076 4.074916 5.627906 39 H 13.403212 12.623074 11.578179 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824002 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726992 5.827995 24 C 9.022446 7.606582 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020542 26 C 11.494253 9.999753 8.124576 7.291090 8.226960 27 C 12.760321 11.322595 9.360009 8.550768 9.422812 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558976 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894571 6.547238 5.672514 6.789787 38 H 11.467282 9.835021 8.168938 7.337272 8.364287 39 H 13.628228 12.107540 10.241306 9.438123 10.353621 40 H 12.455456 11.499239 9.150820 8.426983 8.943108 41 H 10.016151 9.045463 6.721311 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969518 4.258899 2.988590 22 C 4.475053 5.641379 6.060759 5.465133 4.278793 23 C 6.407973 7.592683 8.190923 7.761127 6.643894 24 C 6.518119 7.594723 7.960625 7.363564 6.287377 25 C 7.821826 8.807579 9.052843 8.396681 7.400252 26 C 8.936845 9.957294 10.296941 9.712494 8.709215 27 C 10.162053 11.118628 11.366817 10.739295 9.793533 28 C 10.404175 11.260077 11.336781 10.614728 9.749949 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998032 9.027802 8.249650 7.355557 31 C 11.763456 12.570720 12.585935 11.845117 11.033471 32 H 4.996511 5.235848 5.486081 5.386821 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263810 8.453481 9.130955 8.773125 7.671968 38 H 8.977385 10.065931 10.544679 10.049586 9.003880 39 H 11.040468 12.020272 12.329395 11.745682 10.789644 40 H 9.890992 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187384 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217566 6.558849 7.926758 35 H 6.001077 7.048102 9.122696 8.858996 9.887607 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108008 5.916497 7.110854 43 H 2.776042 3.502009 5.234151 5.407111 6.721363 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529993 10.881040 11.436649 10.743297 9.373941 34 H 8.925882 10.206593 10.589880 9.770302 8.426570 35 H 11.126011 12.148551 12.065384 10.938643 9.797696 36 H 6.254017 7.325305 7.312779 6.220070 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317055 9.466569 9.573207 8.551181 7.264178 43 H 7.733762 8.983267 9.337805 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215710 3.842615 0.000000 35 H 13.269957 6.135915 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963522 10.046331 38 H 4.577036 12.501053 9.261610 8.836092 11.402361 39 H 2.671658 14.634845 11.600102 11.016294 13.111414 40 H 2.674216 13.300094 11.371113 10.291476 11.063138 41 H 4.594840 10.879711 8.942912 7.882150 8.945367 42 H 10.896142 4.584380 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492062 10.401445 8.886599 43 H 3.318042 6.064241 7.698153 9.807359 9.053708 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682327 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661294194 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000030 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000859 0.000000122 0.000000298 2 9 -0.000001373 -0.000001462 0.000000689 3 9 -0.000001279 -0.000000045 -0.000000553 4 8 -0.000000004 -0.000000087 0.000000079 5 1 0.000000021 -0.000000372 0.000000348 6 7 -0.000000960 0.000000161 -0.000000609 7 7 -0.000001317 0.000000163 -0.000000779 8 7 -0.000000797 0.000000308 -0.000000620 9 7 0.000000445 0.000000195 0.000000048 10 7 0.000001920 0.000000577 0.000000381 11 6 -0.000001397 0.000000084 -0.000000766 12 6 -0.000000592 0.000000250 -0.000000490 13 6 -0.000000528 0.000000364 -0.000000609 14 6 -0.000000382 -0.000000010 -0.000000174 15 6 -0.000000889 -0.000000429 -0.000000043 16 6 -0.000000900 -0.000000776 0.000000289 17 6 -0.000001347 -0.000001129 0.000000388 18 6 -0.000001750 -0.000001118 0.000000207 19 6 -0.000001736 -0.000000792 -0.000000126 20 6 -0.000001317 -0.000000430 -0.000000239 21 6 -0.000000183 0.000000066 -0.000000151 22 6 0.000000312 0.000000092 0.000000061 23 6 0.000001244 0.000000201 0.000000387 24 6 0.000000956 0.000000224 0.000000230 25 6 0.000001170 0.000000320 0.000000277 26 6 0.000001696 0.000000385 0.000000473 27 6 0.000001892 0.000000492 0.000000482 28 6 0.000001555 0.000000448 0.000000350 29 6 0.000001026 0.000000348 0.000000173 30 6 0.000000837 0.000000315 0.000000128 31 6 0.000001770 0.000000507 0.000000325 32 1 -0.000001785 0.000000029 -0.000000870 33 1 -0.000000179 0.000000277 -0.000000344 34 1 -0.000000606 -0.000000784 0.000000433 35 1 -0.000002065 -0.000001432 0.000000326 36 1 -0.000000463 0.000000084 -0.000000293 37 1 0.000001654 0.000000250 0.000000558 38 1 0.000001975 0.000000408 0.000000558 39 1 0.000002313 0.000000533 0.000000605 40 1 0.000000765 0.000000351 0.000000037 41 1 0.000000423 0.000000227 -0.000000011 42 1 -0.000000804 0.000000455 -0.000000797 43 1 -0.000000179 0.000000627 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000009 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 69 DE= -4.23D-11 DEPred=-8.59D-12 R= 4.93D+00 Trust test= 4.93D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 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 --- 0.00100 0.00268 0.00385 0.00416 0.00650 Eigenvalues --- 0.01164 0.01512 0.01542 0.01707 0.01797 Eigenvalues --- 0.01837 0.01845 0.01929 0.02059 0.02074 Eigenvalues --- 0.02076 0.02118 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02267 Eigenvalues --- 0.02385 0.02454 0.02460 0.02513 0.02529 Eigenvalues --- 0.02630 0.04202 0.04668 0.04793 0.05447 Eigenvalues --- 0.05543 0.06355 0.06596 0.07121 0.07370 Eigenvalues --- 0.07544 0.08422 0.09371 0.11819 0.12680 Eigenvalues --- 0.15133 0.15692 0.15820 0.15939 0.15968 Eigenvalues --- 0.15999 0.16006 0.16009 0.16034 0.16164 Eigenvalues --- 0.16209 0.16442 0.18803 0.21140 0.22039 Eigenvalues --- 0.22649 0.22996 0.23120 0.23674 0.23722 Eigenvalues --- 0.23858 0.24234 0.24761 0.24799 0.24962 Eigenvalues --- 0.25045 0.25292 0.25778 0.25908 0.26422 Eigenvalues --- 0.27620 0.28619 0.32161 0.33508 0.34322 Eigenvalues --- 0.34417 0.34822 0.34982 0.35235 0.35329 Eigenvalues --- 0.35368 0.35399 0.35449 0.35571 0.35822 Eigenvalues --- 0.35860 0.36002 0.36238 0.37003 0.40222 Eigenvalues --- 0.40473 0.40944 0.41357 0.41968 0.42502 Eigenvalues --- 0.43238 0.44229 0.44966 0.45680 0.45901 Eigenvalues --- 0.46560 0.46666 0.46816 0.47382 0.48893 Eigenvalues --- 0.49486 0.50780 0.51649 0.52397 0.52644 Eigenvalues --- 0.53981 0.54465 0.55094 0.56246 0.57211 Eigenvalues --- 0.60305 0.66035 1.26994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.55531497D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.95678256D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 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D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.770809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989641 6 7 0 5.148896 6.094991 1.614898 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893852 5.982668 2.904667 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130973 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407850 9.498253 2.323079 19 6 0 1.253121 10.183136 3.174633 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640893 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061456 6.428830 12.130120 27 6 0 0.705925 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755681 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287475 31 6 0 0.183569 8.762089 14.885452 32 1 0 5.323322 7.910862 0.474996 33 1 0 4.805657 5.068017 3.472744 34 1 0 1.178597 6.308523 3.205834 35 1 0 -0.319278 9.997018 1.682669 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599223 4.618041 9.947931 38 1 0 1.181484 5.359938 11.990838 39 1 0 0.549060 6.204888 14.203617 40 1 0 0.635313 10.238401 12.701909 41 1 0 1.270404 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823710 5.659065 5.607468 4.195885 4.770212 7 N 6.501587 5.408295 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749090 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627774 11 C 7.252365 5.495359 4.847929 4.596920 5.172720 12 C 5.556667 5.620058 4.973686 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701980 3.619359 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075312 6.352774 6.303236 26 C 4.677055 10.781459 8.429563 7.296398 7.211763 27 C 6.055453 11.955289 9.444493 8.636676 8.544941 28 C 6.760643 12.169630 9.299060 9.129059 9.056293 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019040 6.992274 31 C 8.184573 13.476603 10.543410 10.553626 10.473622 32 H 8.297048 5.787349 5.420709 5.614280 6.128197 33 H 4.994115 6.004481 5.570103 2.733114 3.434788 34 H 4.728567 2.553336 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811813 8.814653 7.138488 7.038160 39 H 6.741424 12.805432 10.470920 9.418900 9.309982 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951847 6.591663 6.598620 42 H 4.929375 6.230374 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304214 2.948238 4.633136 12.044124 16 C 4.466330 3.853282 3.562977 5.554143 12.879475 17 C 5.175832 4.475802 4.551807 6.587119 13.653591 18 C 5.878881 4.697024 5.042466 6.827812 13.627424 19 C 5.858564 4.228431 4.604941 6.124824 12.875592 20 C 5.189939 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329589 8.367550 2.436251 5.384959 26 C 11.286652 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282517 4.214527 3.689693 5.763100 13.109404 35 H 6.717986 5.601591 6.056178 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555519 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667364 11.238208 10.562419 4.851949 3.491562 41 H 10.205200 8.823992 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238057 5.729032 5.117692 4.364875 2.800600 19 C 5.067297 5.565226 4.441377 3.859027 2.422322 20 C 4.526781 4.649193 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788729 5.745944 25 C 10.386096 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999765 8.124588 7.291091 8.226952 27 C 12.760328 11.322606 9.360019 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164559 34 H 4.487372 3.741658 3.832506 2.795766 2.180895 35 H 6.034952 6.692161 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547243 5.672515 6.789783 38 H 11.467296 9.835038 8.168956 7.337275 8.364278 39 H 13.628239 12.107555 10.241320 9.438125 10.353611 40 H 12.455448 11.499234 9.150812 8.426980 8.943109 41 H 10.016142 9.045456 6.721299 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278792 23 C 6.407966 7.592675 8.190915 7.761122 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821818 8.807569 9.052834 8.396675 7.400249 26 C 8.936830 9.957274 10.296922 9.712482 8.709208 27 C 10.162038 11.118608 11.366798 10.739282 9.793526 28 C 10.404166 11.260066 11.336770 10.614720 9.749944 29 C 9.470539 10.263771 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027802 8.249650 7.355556 31 C 11.763447 12.570708 12.585923 11.845109 11.033466 32 H 4.996516 5.235852 5.486081 5.386817 5.083806 33 H 4.296604 5.442749 6.347396 6.234888 5.235001 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773120 7.671966 38 H 8.977364 10.065904 10.544654 10.049570 9.003873 39 H 11.040448 12.020246 12.329370 11.745666 10.789636 40 H 9.890994 10.587157 10.407673 9.547447 8.813573 41 H 7.487254 8.272012 8.187394 7.333486 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217559 6.558841 7.926750 35 H 6.001076 7.048097 9.122688 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436655 10.743298 9.373941 34 H 8.925865 10.206578 10.589870 9.770301 8.426570 35 H 11.125988 12.148528 12.065371 10.938641 9.797696 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317067 9.466580 9.573209 8.551176 7.264172 43 H 7.733781 8.983285 9.337812 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975957 5.215718 3.842612 0.000000 35 H 13.269943 6.135915 7.332420 4.262470 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046323 38 H 4.577035 12.501066 9.261630 8.836069 11.402331 39 H 2.671658 14.634854 11.600118 11.016274 13.111384 40 H 2.674216 13.300085 11.371110 10.291479 11.063144 41 H 4.594840 10.879702 8.942905 7.882158 8.945380 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712070 5.131587 2.761814 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401460 8.886587 43 H 3.318042 6.064249 7.698182 9.807382 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662665795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3400 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000856 0.000000157 0.000000303 2 9 -0.000001389 -0.000001475 0.000000664 3 9 -0.000001329 -0.000000098 -0.000000618 4 8 0.000000055 -0.000000063 0.000000053 5 1 -0.000000023 -0.000000365 0.000000349 6 7 -0.000000893 0.000000127 -0.000000583 7 7 -0.000001356 0.000000180 -0.000000815 8 7 -0.000000712 0.000000231 -0.000000638 9 7 0.000000448 0.000000150 0.000000061 10 7 0.000001934 0.000000572 0.000000367 11 6 -0.000001419 0.000000135 -0.000000776 12 6 -0.000000674 0.000000264 -0.000000453 13 6 -0.000000554 0.000000373 -0.000000544 14 6 -0.000000438 -0.000000020 -0.000000168 15 6 -0.000000821 -0.000000464 0.000000025 16 6 -0.000000924 -0.000000771 0.000000261 17 6 -0.000001333 -0.000001065 0.000000406 18 6 -0.000001733 -0.000001201 0.000000169 19 6 -0.000001762 -0.000000756 -0.000000124 20 6 -0.000001248 -0.000000371 -0.000000140 21 6 -0.000000184 0.000000046 -0.000000169 22 6 0.000000329 0.000000112 0.000000045 23 6 0.000001237 0.000000218 0.000000384 24 6 0.000000926 0.000000250 0.000000291 25 6 0.000001186 0.000000319 0.000000250 26 6 0.000001713 0.000000417 0.000000424 27 6 0.000001913 0.000000499 0.000000467 28 6 0.000001575 0.000000437 0.000000290 29 6 0.000001008 0.000000347 0.000000179 30 6 0.000000837 0.000000249 0.000000107 31 6 0.000001728 0.000000544 0.000000419 32 1 -0.000001776 0.000000029 -0.000000897 33 1 -0.000000179 0.000000294 -0.000000356 34 1 -0.000000616 -0.000000806 0.000000425 35 1 -0.000002086 -0.000001420 0.000000328 36 1 -0.000000468 0.000000082 -0.000000286 37 1 0.000001655 0.000000249 0.000000564 38 1 0.000001990 0.000000398 0.000000550 39 1 0.000002319 0.000000526 0.000000628 40 1 0.000000753 0.000000355 0.000000043 41 1 0.000000414 0.000000234 -0.000000021 42 1 -0.000000785 0.000000471 -0.000000802 43 1 -0.000000175 0.000000613 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 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 0.000000018 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 70 DE= -5.91D-12 DEPred=-1.77D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00393 0.00422 0.00669 Eigenvalues --- 0.01166 0.01514 0.01540 0.01707 0.01796 Eigenvalues --- 0.01830 0.01839 0.01950 0.02063 0.02073 Eigenvalues --- 0.02076 0.02108 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02195 0.02211 0.02217 0.02267 Eigenvalues --- 0.02380 0.02449 0.02460 0.02514 0.02533 Eigenvalues --- 0.02638 0.04206 0.04683 0.04797 0.05462 Eigenvalues --- 0.05547 0.06379 0.06601 0.07084 0.07367 Eigenvalues --- 0.07553 0.08420 0.09376 0.11773 0.12674 Eigenvalues --- 0.15097 0.15702 0.15821 0.15936 0.15973 Eigenvalues --- 0.15999 0.16006 0.16009 0.16037 0.16167 Eigenvalues --- 0.16217 0.16432 0.18790 0.21142 0.22039 Eigenvalues --- 0.22649 0.22988 0.23105 0.23693 0.23744 Eigenvalues --- 0.23860 0.24254 0.24782 0.24793 0.24976 Eigenvalues --- 0.25053 0.25285 0.25784 0.25913 0.26435 Eigenvalues --- 0.27621 0.28627 0.32146 0.33483 0.34323 Eigenvalues --- 0.34381 0.34826 0.34982 0.35236 0.35330 Eigenvalues --- 0.35369 0.35397 0.35449 0.35573 0.35823 Eigenvalues --- 0.35869 0.35999 0.36303 0.37014 0.40241 Eigenvalues --- 0.40513 0.41010 0.41423 0.41978 0.42503 Eigenvalues --- 0.43219 0.44252 0.44987 0.45673 0.45967 Eigenvalues --- 0.46582 0.46670 0.46832 0.47386 0.48916 Eigenvalues --- 0.49509 0.50802 0.51672 0.52434 0.52710 Eigenvalues --- 0.53980 0.54424 0.55135 0.56197 0.57161 Eigenvalues --- 0.60266 0.65925 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.28723713D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.03835596D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002857 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 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1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 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0.00004 0.00004 0.06450 D82 -3.07666 0.00000 0.00000 0.00004 0.00004 -3.07662 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.869249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198779 5.352531 7.722977 2 9 0 -0.353016 7.413166 1.487248 3 9 0 2.966463 10.152439 4.811433 4 8 0 2.742689 5.923941 5.048033 5 1 0 1.796862 5.734407 4.989636 6 7 0 5.148900 6.094975 1.614910 7 7 0 4.904319 8.154303 2.517146 8 7 0 4.749820 7.200356 3.460388 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115157 9.158091 15.936222 11 6 0 5.141989 7.441103 1.432343 12 6 0 4.893849 5.982655 2.904679 13 6 0 4.426359 7.547103 4.820150 14 6 0 2.929923 7.315457 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391231 3.246302 17 6 0 0.432558 8.101838 2.334549 18 6 0 0.407866 9.498270 2.323065 19 6 0 1.253133 10.183148 3.174626 20 6 0 2.054954 9.486349 4.035990 21 6 0 2.579146 7.838790 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759240 5.500523 9.343259 24 6 0 1.640887 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061505 6.428831 12.130132 27 6 0 0.705978 6.897849 13.384429 28 6 0 0.550903 8.274387 13.592692 29 6 0 0.755640 9.173219 12.537141 30 6 0 1.110413 8.693788 11.287467 31 6 0 0.183580 8.762083 14.885459 32 1 0 5.323334 7.910842 0.475005 33 1 0 4.805650 5.068006 3.472758 34 1 0 1.178596 6.308536 3.205818 35 1 0 -0.319255 9.997040 1.682652 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599208 4.618043 9.947929 38 1 0 1.181572 5.359943 11.990858 39 1 0 0.549152 6.204889 14.203640 40 1 0 0.635236 10.238393 12.701896 41 1 0 1.270321 9.380669 10.464045 42 1 0 4.681291 8.595158 4.962325 43 1 0 5.015467 6.929212 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823702 5.659064 5.607477 4.195883 4.770214 7 N 6.501581 5.408285 3.607157 4.006563 4.650311 8 N 5.300182 5.475172 3.704116 2.859795 3.634221 9 N 2.600468 7.604861 4.749089 4.200895 4.252279 10 N 9.343125 14.555899 11.586460 11.712372 11.627776 11 C 7.252358 5.495351 4.847938 4.596916 5.172719 12 C 5.556659 5.620060 4.973693 3.037253 3.741657 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464192 2.521484 16 C 5.019727 2.345564 3.633169 2.789978 2.478392 17 C 6.301856 1.345108 4.093970 4.176474 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835411 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632858 4.186568 2.862903 2.980109 23 C 1.685351 8.356838 6.605691 4.426671 4.360063 24 C 2.559463 8.496007 6.070922 4.893696 4.867578 25 C 3.989952 9.716633 7.075312 6.352773 6.303238 26 C 4.677053 10.781501 8.429560 7.296397 7.211772 27 C 6.055452 11.955331 9.444491 8.636676 8.544950 28 C 6.760642 12.169656 9.299060 9.129058 9.056295 29 C 6.313199 11.243978 8.095257 8.401958 8.359091 30 C 5.005410 9.991292 6.892867 7.019039 6.992269 31 C 8.184572 13.476630 10.543412 10.553626 10.473625 32 H 8.297041 5.787336 5.420720 5.614276 6.128194 33 H 4.994106 6.004487 5.570110 2.733117 3.434795 34 H 4.728578 2.553337 4.533217 2.447051 1.973292 35 H 8.024805 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091734 2.206358 3.374690 3.655265 37 H 2.418546 9.121788 7.673494 5.198258 5.086256 38 H 4.387433 10.811869 8.814647 7.138486 7.038175 39 H 6.741422 12.805486 10.470917 9.418900 9.309995 40 H 7.148842 11.607191 8.228087 9.035345 9.006343 41 H 4.959978 9.332159 5.951853 6.591663 6.598608 42 H 4.929371 6.230370 2.321320 3.301655 4.062582 43 H 3.917980 6.721336 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317634 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633142 12.044134 16 C 4.466330 3.853274 3.562975 5.554153 12.879492 17 C 5.175835 4.475795 4.551805 6.587131 13.653614 18 C 5.878887 4.697021 5.042468 6.827823 13.627447 19 C 5.858573 4.228433 4.604946 6.124831 12.875608 20 C 5.189947 3.492866 3.580417 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814776 2.304412 7.769063 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291815 9.329585 8.367543 2.436251 5.384959 26 C 11.286636 10.495426 9.453221 3.715340 4.829049 27 C 12.605781 11.717618 10.720576 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213455 3.508884 30 C 10.799146 9.570961 8.760068 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010035 34 H 4.282512 4.214515 3.689687 5.763111 13.109422 35 H 6.717993 5.601588 6.056179 7.743468 14.279697 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868225 7.660475 3.341391 7.707836 38 H 11.132845 10.555496 9.428066 4.074915 5.627907 39 H 13.403204 12.623068 11.578170 5.820033 3.487771 40 H 12.667372 11.238222 10.562430 4.851951 3.491562 41 H 10.205212 8.824008 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978242 3.228778 2.077004 4.574820 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341056 3.969519 3.594573 2.565990 1.398191 17 C 4.840381 4.971831 4.736706 3.836324 2.398410 18 C 5.238058 5.729038 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526787 4.649200 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635648 4.726992 5.827997 24 C 9.022444 7.606578 5.685373 4.788728 5.745951 25 C 10.386092 9.031818 7.004752 6.157928 7.020546 26 C 11.494248 9.999746 8.124569 7.291089 8.226965 27 C 12.760316 11.322588 9.360002 8.550768 9.422817 28 C 13.024842 11.762093 9.617983 8.834738 9.577038 29 C 12.064693 10.958503 8.698873 7.932127 8.569139 30 C 10.721301 9.588314 7.357757 6.558977 7.239128 31 C 14.398511 13.170077 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487361 3.741656 3.832503 2.795765 2.180895 35 H 6.034953 6.692167 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665968 37 H 9.645525 7.894567 6.547235 5.672515 6.789790 38 H 11.467273 9.835010 8.168927 7.337270 8.364293 39 H 13.628221 12.107531 10.241297 9.438122 10.353627 40 H 12.455460 11.499241 9.150824 8.426984 8.943109 41 H 10.016156 9.045467 6.721316 5.948175 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969519 4.258900 2.988590 22 C 4.475057 5.641383 6.060763 5.465135 4.278794 23 C 6.407978 7.592690 8.190928 7.761130 6.643896 24 C 6.518125 7.594730 7.960631 7.363568 6.287379 25 C 7.821832 8.807587 9.052851 8.396685 7.400255 26 C 8.936856 9.957307 10.296954 9.712502 8.709219 27 C 10.162063 11.118641 11.366830 10.739303 9.793537 28 C 10.404182 11.260087 11.336791 10.614734 9.749952 29 C 9.470544 10.263777 10.225162 9.429959 8.605570 30 C 8.146455 8.998035 9.027805 8.249652 7.355558 31 C 11.763464 12.570730 12.585945 11.845124 11.033475 32 H 4.996508 5.235845 5.486081 5.386823 5.083812 33 H 4.296609 5.442756 6.347405 6.234897 5.235009 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840360 3.892216 2.682864 37 H 7.263815 8.453487 9.130961 8.773128 7.671970 38 H 8.977398 10.065948 10.544694 10.049595 9.003885 39 H 11.040480 12.020288 12.329411 11.745692 10.789649 40 H 9.890993 10.587154 10.407670 9.547445 8.813574 41 H 7.487246 8.271999 8.187381 7.333478 6.476628 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675840 34 H 3.870696 4.582678 6.217573 6.558855 7.926765 35 H 6.001078 7.048105 9.122703 8.859003 9.887616 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776041 3.502006 5.234146 5.407105 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747703 13.963595 12.959651 11.630608 33 H 9.529984 10.881032 11.436643 10.743296 9.373940 34 H 8.925893 10.206604 10.589887 9.770306 8.426573 35 H 11.126026 12.148567 12.065395 10.938648 9.797699 36 H 6.254016 7.325304 7.312780 6.220072 4.921224 37 H 2.886189 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317048 9.466562 9.573204 8.551183 7.264181 43 H 7.733750 8.983256 9.337799 8.524619 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975974 5.215705 3.842615 0.000000 35 H 13.269969 6.135914 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818838 37 H 6.599718 10.698033 7.239584 6.963529 10.046338 38 H 4.577036 12.501046 9.261598 8.836105 11.402380 39 H 2.671658 14.634839 11.600091 11.016308 13.111434 40 H 2.674216 13.300098 11.371114 10.291477 11.063139 41 H 4.594840 10.879716 8.942914 7.882149 8.945364 42 H 10.896139 4.584381 3.830807 4.536831 6.142231 43 H 10.712056 5.131587 2.761811 4.514549 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492050 10.401436 8.886604 43 H 3.318041 6.064236 7.698136 9.807345 9.053711 41 42 43 41 H 0.000000 42 H 6.520787 0.000000 43 H 6.682333 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660180190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000041 0.000023 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3211 1061. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000851 0.000000089 0.000000298 2 9 -0.000001362 -0.000001464 0.000000693 3 9 -0.000001265 -0.000000030 -0.000000509 4 8 -0.000000072 -0.000000109 0.000000076 5 1 0.000000082 -0.000000368 0.000000358 6 7 -0.000001054 0.000000132 -0.000000595 7 7 -0.000001273 0.000000199 -0.000000789 8 7 -0.000000894 0.000000296 -0.000000639 9 7 0.000000444 0.000000189 0.000000030 10 7 0.000001908 0.000000585 0.000000405 11 6 -0.000001365 0.000000104 -0.000000744 12 6 -0.000000474 0.000000224 -0.000000517 13 6 -0.000000553 0.000000348 -0.000000611 14 6 -0.000000332 -0.000000004 -0.000000159 15 6 -0.000000912 -0.000000403 -0.000000045 16 6 -0.000000887 -0.000000774 0.000000290 17 6 -0.000001364 -0.000001173 0.000000366 18 6 -0.000001774 -0.000001072 0.000000243 19 6 -0.000001697 -0.000000783 -0.000000100 20 6 -0.000001338 -0.000000464 -0.000000337 21 6 -0.000000190 0.000000072 -0.000000160 22 6 0.000000296 0.000000106 0.000000094 23 6 0.000001264 0.000000226 0.000000374 24 6 0.000000976 0.000000212 0.000000233 25 6 0.000001153 0.000000313 0.000000281 26 6 0.000001706 0.000000375 0.000000450 27 6 0.000001882 0.000000441 0.000000499 28 6 0.000001550 0.000000452 0.000000358 29 6 0.000001037 0.000000389 0.000000139 30 6 0.000000834 0.000000311 0.000000130 31 6 0.000001785 0.000000503 0.000000317 32 1 -0.000001793 0.000000029 -0.000000858 33 1 -0.000000178 0.000000292 -0.000000341 34 1 -0.000000600 -0.000000779 0.000000452 35 1 -0.000002057 -0.000001442 0.000000321 36 1 -0.000000461 0.000000089 -0.000000302 37 1 0.000001652 0.000000254 0.000000539 38 1 0.000001961 0.000000429 0.000000580 39 1 0.000002313 0.000000538 0.000000601 40 1 0.000000767 0.000000348 0.000000037 41 1 0.000000424 0.000000226 -0.000000001 42 1 -0.000000809 0.000000449 -0.000000801 43 1 -0.000000181 0.000000643 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000018 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 71 DE= 5.00D-11 DEPred=-3.87D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 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 --- 0.00105 0.00272 0.00381 0.00416 0.00657 Eigenvalues --- 0.01165 0.01510 0.01540 0.01707 0.01797 Eigenvalues --- 0.01837 0.01837 0.01934 0.02060 0.02074 Eigenvalues --- 0.02076 0.02114 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02266 Eigenvalues --- 0.02386 0.02453 0.02462 0.02514 0.02530 Eigenvalues --- 0.02631 0.04197 0.04664 0.04794 0.05450 Eigenvalues --- 0.05542 0.06362 0.06598 0.07123 0.07370 Eigenvalues --- 0.07548 0.08421 0.09370 0.11788 0.12680 Eigenvalues --- 0.15131 0.15688 0.15823 0.15938 0.15968 Eigenvalues --- 0.15999 0.16007 0.16009 0.16033 0.16162 Eigenvalues --- 0.16206 0.16434 0.18786 0.21145 0.22040 Eigenvalues --- 0.22650 0.22997 0.23111 0.23665 0.23709 Eigenvalues --- 0.23862 0.24231 0.24763 0.24803 0.24964 Eigenvalues --- 0.25045 0.25294 0.25782 0.25908 0.26417 Eigenvalues --- 0.27621 0.28617 0.32145 0.33476 0.34309 Eigenvalues --- 0.34403 0.34819 0.34983 0.35235 0.35329 Eigenvalues --- 0.35369 0.35399 0.35449 0.35573 0.35823 Eigenvalues --- 0.35862 0.36001 0.36209 0.36993 0.40239 Eigenvalues --- 0.40485 0.40960 0.41381 0.41977 0.42503 Eigenvalues --- 0.43225 0.44204 0.44954 0.45678 0.45894 Eigenvalues --- 0.46571 0.46668 0.46823 0.47375 0.48897 Eigenvalues --- 0.49488 0.50787 0.51658 0.52405 0.52638 Eigenvalues --- 0.53988 0.54448 0.55101 0.56194 0.57193 Eigenvalues --- 0.60291 0.65937 1.26985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.62511091D-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= 1.04751295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002862 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00004 -0.00004 -3.08792 D80 0.05419 -0.00000 0.00000 -0.00004 -0.00004 0.05415 D81 0.06450 -0.00000 0.00000 -0.00004 -0.00004 0.06445 D82 -3.07662 -0.00000 0.00000 -0.00004 -0.00004 -3.07666 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.651381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989642 6 7 0 5.148895 6.094992 1.614897 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115174 9.158099 15.936213 11 6 0 5.141983 7.441121 1.432334 12 6 0 4.893851 5.982668 2.904666 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391219 3.246316 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407850 9.498253 2.323079 19 6 0 1.253122 10.183136 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061456 6.428830 12.130120 27 6 0 0.705925 6.897849 13.384415 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755681 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287475 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910863 0.474997 33 1 0 4.805655 5.068017 3.472743 34 1 0 1.178596 6.308523 3.205835 35 1 0 -0.319277 9.997018 1.682668 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181484 5.359938 11.990839 39 1 0 0.549059 6.204888 14.203617 40 1 0 0.635313 10.238401 12.701909 41 1 0 1.270404 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823710 5.659064 5.607467 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006568 4.650314 8 N 5.300189 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627773 11 C 7.252365 5.495360 4.847928 4.596920 5.172721 12 C 5.556667 5.620057 4.973685 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075313 6.352774 6.303235 26 C 4.677055 10.781459 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760644 12.169630 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476602 10.543411 10.553626 10.473622 32 H 8.297049 5.787349 5.420709 5.614280 6.128197 33 H 4.994115 6.004478 5.570102 2.733113 3.434787 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811813 8.814653 7.138488 7.038160 39 H 6.741424 12.805432 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951848 6.591663 6.598620 42 H 4.929375 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369193 15 C 4.484232 3.304214 2.948238 4.633136 12.044124 16 C 4.466329 3.853283 3.562977 5.554143 12.879474 17 C 5.175831 4.475803 4.551806 6.587119 13.653590 18 C 5.878879 4.697024 5.042465 6.827813 13.627424 19 C 5.858562 4.228430 4.604940 6.124825 12.875593 20 C 5.189938 3.492863 3.580411 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282517 4.214528 3.689692 5.763100 13.109403 35 H 6.717984 5.601590 6.056177 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667364 11.238208 10.562419 4.851949 3.491562 41 H 10.205200 8.823992 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770040 2.560717 1.564291 0.000000 16 C 4.341062 3.969516 3.594575 2.565990 1.398191 17 C 4.840386 4.971826 4.736708 3.836324 2.398409 18 C 5.238056 5.729030 5.117692 4.364875 2.800600 19 C 5.067296 5.565225 4.441377 3.859027 2.422322 20 C 4.526780 4.649192 3.162140 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999765 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360020 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487373 3.741658 3.832506 2.795765 2.180895 35 H 6.034951 6.692159 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467297 9.835039 8.168956 7.337275 8.364278 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943109 41 H 10.016142 9.045456 6.721299 5.948171 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960617 7.363560 6.287375 25 C 7.821818 8.807569 9.052835 8.396675 7.400249 26 C 8.936830 9.957274 10.296923 9.712483 8.709209 27 C 10.162037 11.118608 11.366798 10.739283 9.793527 28 C 10.404166 11.260066 11.336771 10.614721 9.749945 29 C 9.470538 10.263770 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996516 5.235852 5.486081 5.386816 5.083806 33 H 4.296602 5.442747 6.347394 6.234887 5.235000 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065905 10.544655 10.049571 9.003873 39 H 11.040448 12.020246 12.329371 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547447 8.813573 41 H 7.487254 8.272012 8.187394 7.333487 6.476632 42 H 4.065054 5.019992 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217558 6.558841 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436656 10.743298 9.373941 34 H 8.925865 10.206577 10.589870 9.770300 8.426569 35 H 11.125989 12.148529 12.065371 10.938641 9.797697 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317068 9.466580 9.573210 8.551176 7.264172 43 H 7.733782 8.983285 9.337813 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975956 5.215719 3.842610 0.000000 35 H 13.269943 6.135914 7.332418 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046323 38 H 4.577035 12.501066 9.261630 8.836069 11.402332 39 H 2.671658 14.634854 11.600119 11.016273 13.111385 40 H 2.674216 13.300085 11.371110 10.291478 11.063145 41 H 4.594840 10.879702 8.942905 7.882157 8.945381 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712070 5.131587 2.761815 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698183 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662775723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2146 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000000853 0.000000173 0.000000322 2 9 -0.000001392 -0.000001479 0.000000655 3 9 -0.000001341 -0.000000116 -0.000000641 4 8 0.000000089 -0.000000056 0.000000049 5 1 -0.000000051 -0.000000363 0.000000347 6 7 -0.000000857 0.000000139 -0.000000602 7 7 -0.000001374 0.000000161 -0.000000830 8 7 -0.000000672 0.000000219 -0.000000627 9 7 0.000000457 0.000000150 0.000000046 10 7 0.000001943 0.000000566 0.000000353 11 6 -0.000001431 0.000000139 -0.000000783 12 6 -0.000000715 0.000000288 -0.000000435 13 6 -0.000000565 0.000000370 -0.000000527 14 6 -0.000000465 0.000000002 -0.000000183 15 6 -0.000000793 -0.000000512 0.000000054 16 6 -0.000000929 -0.000000759 0.000000252 17 6 -0.000001328 -0.000001035 0.000000417 18 6 -0.000001718 -0.000001233 0.000000155 19 6 -0.000001787 -0.000000749 -0.000000135 20 6 -0.000001229 -0.000000341 -0.000000101 21 6 -0.000000182 0.000000039 -0.000000185 22 6 0.000000332 0.000000115 0.000000054 23 6 0.000001234 0.000000212 0.000000367 24 6 0.000000902 0.000000249 0.000000319 25 6 0.000001197 0.000000330 0.000000244 26 6 0.000001716 0.000000428 0.000000412 27 6 0.000001916 0.000000523 0.000000469 28 6 0.000001583 0.000000422 0.000000270 29 6 0.000001000 0.000000340 0.000000197 30 6 0.000000843 0.000000228 0.000000096 31 6 0.000001712 0.000000556 0.000000447 32 1 -0.000001772 0.000000026 -0.000000903 33 1 -0.000000182 0.000000285 -0.000000349 34 1 -0.000000623 -0.000000809 0.000000422 35 1 -0.000002094 -0.000001418 0.000000333 36 1 -0.000000470 0.000000083 -0.000000280 37 1 0.000001658 0.000000242 0.000000573 38 1 0.000001994 0.000000386 0.000000543 39 1 0.000002319 0.000000526 0.000000632 40 1 0.000000751 0.000000356 0.000000044 41 1 0.000000412 0.000000237 -0.000000024 42 1 -0.000000775 0.000000477 -0.000000802 43 1 -0.000000170 0.000000604 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 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 72 DE= -3.00D-11 DEPred=-4.65D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00394 0.00423 0.00672 Eigenvalues --- 0.01165 0.01514 0.01539 0.01706 0.01796 Eigenvalues --- 0.01824 0.01839 0.01951 0.02064 0.02074 Eigenvalues --- 0.02076 0.02109 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02195 0.02211 0.02217 0.02266 Eigenvalues --- 0.02379 0.02450 0.02461 0.02514 0.02534 Eigenvalues --- 0.02638 0.04202 0.04686 0.04799 0.05468 Eigenvalues --- 0.05548 0.06381 0.06604 0.07087 0.07369 Eigenvalues --- 0.07556 0.08420 0.09379 0.11763 0.12673 Eigenvalues --- 0.15096 0.15702 0.15824 0.15939 0.15974 Eigenvalues --- 0.15999 0.16007 0.16009 0.16038 0.16166 Eigenvalues --- 0.16220 0.16438 0.18802 0.21124 0.22039 Eigenvalues --- 0.22649 0.22989 0.23107 0.23694 0.23752 Eigenvalues --- 0.23859 0.24263 0.24788 0.24792 0.24978 Eigenvalues --- 0.25056 0.25290 0.25787 0.25915 0.26430 Eigenvalues --- 0.27628 0.28632 0.32152 0.33484 0.34326 Eigenvalues --- 0.34384 0.34826 0.34983 0.35236 0.35330 Eigenvalues --- 0.35369 0.35397 0.35449 0.35574 0.35823 Eigenvalues --- 0.35870 0.36000 0.36315 0.37012 0.40267 Eigenvalues --- 0.40515 0.41037 0.41415 0.41996 0.42504 Eigenvalues --- 0.43226 0.44255 0.44989 0.45674 0.45984 Eigenvalues --- 0.46584 0.46671 0.46836 0.47393 0.48945 Eigenvalues --- 0.49508 0.50824 0.51670 0.52448 0.52729 Eigenvalues --- 0.53991 0.54421 0.55128 0.56163 0.57167 Eigenvalues --- 0.60273 0.65946 1.26993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-8.41481007D-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= 8.98363266D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003724 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08792 0.00000 0.00000 0.00005 0.00005 -3.08786 D80 0.05415 0.00000 0.00000 0.00005 0.00005 0.05420 D81 0.06445 0.00000 0.00000 0.00006 0.00006 0.06451 D82 -3.07666 0.00000 0.00000 0.00005 0.00005 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-6.599970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198774 5.352531 7.722976 2 9 0 -0.353011 7.413172 1.487240 3 9 0 2.966464 10.152439 4.811434 4 8 0 2.742683 5.923942 5.048033 5 1 0 1.796856 5.734409 4.989634 6 7 0 5.148900 6.094971 1.614914 7 7 0 4.904321 8.154300 2.517148 8 7 0 4.749819 7.200353 3.460390 9 7 0 1.889742 7.722707 8.747284 10 7 0 -0.115152 9.158089 15.936225 11 6 0 5.141992 7.441099 1.432346 12 6 0 4.893847 5.982652 2.904682 13 6 0 4.426356 7.547101 4.820151 14 6 0 2.929919 7.315457 5.138502 15 6 0 2.021644 8.094503 4.130966 16 6 0 1.198409 7.391235 3.246298 17 6 0 0.432562 8.101843 2.334543 18 6 0 0.407871 9.498275 2.323060 19 6 0 1.253138 10.183151 3.174623 20 6 0 2.054956 9.486351 4.035989 21 6 0 2.579141 7.838790 6.473702 22 6 0 2.214443 7.117886 7.595908 23 6 0 1.759237 5.500524 9.343258 24 6 0 1.640885 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061520 6.428832 12.130136 27 6 0 0.705994 6.897849 13.384433 28 6 0 0.550905 8.274385 13.592693 29 6 0 0.755628 9.173217 12.537139 30 6 0 1.110400 8.693787 11.287465 31 6 0 0.183585 8.762081 14.885461 32 1 0 5.323339 7.910837 0.475008 33 1 0 4.805645 5.068003 3.472761 34 1 0 1.178596 6.308539 3.205813 35 1 0 -0.319247 9.997046 1.682644 36 1 0 2.596124 8.916411 6.601153 37 1 0 1.599204 4.618044 9.947928 38 1 0 1.181599 5.359945 11.990864 39 1 0 0.549180 6.204890 14.203647 40 1 0 0.635213 10.238390 12.701892 41 1 0 1.270297 9.380667 10.464041 42 1 0 4.681290 8.595156 4.962327 43 1 0 5.015462 6.929209 5.502413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823700 5.659062 5.607479 4.195883 4.770214 7 N 6.501579 5.408282 3.607159 4.006563 4.650311 8 N 5.300180 5.475170 3.704118 2.859795 3.634222 9 N 2.600469 7.604866 4.749089 4.200895 4.252280 10 N 9.343124 14.555909 11.586460 11.712372 11.627777 11 C 7.252356 5.495348 4.847940 4.596916 5.172719 12 C 5.556656 5.620058 4.973695 3.037253 3.741658 13 C 4.266691 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464192 2.521484 16 C 5.019730 2.345564 3.633169 2.789978 2.478393 17 C 6.301859 1.345108 4.093970 4.176474 3.809928 18 C 7.039433 2.371748 3.628544 5.064847 4.817321 19 C 6.701987 3.619359 2.369721 4.885619 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800300 2.875088 2.392890 2.691254 22 C 1.769991 6.632861 4.186567 2.862903 2.980110 23 C 1.685351 8.356844 6.605691 4.426670 4.360064 24 C 2.559463 8.496013 6.070921 4.893695 4.867579 25 C 3.989951 9.716640 7.075311 6.352773 6.303239 26 C 4.677053 10.781515 8.429559 7.296397 7.211775 27 C 6.055451 11.955344 9.444490 8.636676 8.544953 28 C 6.760642 12.169665 9.299061 9.129058 9.056296 29 C 6.313199 11.243981 8.095258 8.401958 8.359090 30 C 5.005410 9.991294 6.892868 7.019039 6.992268 31 C 8.184571 13.476640 10.543412 10.553626 10.473626 32 H 8.297040 5.787334 5.420722 5.614276 6.128195 33 H 4.994103 6.004486 5.570111 2.733117 3.434795 34 H 4.728581 2.553337 4.533217 2.447050 1.973294 35 H 8.024809 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091735 2.206357 3.374690 3.655264 37 H 2.418547 9.121794 7.673494 5.198258 5.086258 38 H 4.387433 10.811886 8.814645 7.138486 7.038180 39 H 6.741422 12.805503 10.470916 9.418899 9.309999 40 H 7.148842 11.607190 8.228089 9.035345 9.006341 41 H 4.959978 9.332155 5.951855 6.591662 6.598605 42 H 4.929369 6.230369 2.321321 3.301655 4.062582 43 H 3.917977 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934590 6.033584 0.000000 10 N 15.562547 14.362253 13.533186 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522503 12 C 1.319534 2.205980 1.346236 6.796207 14.317632 13 C 3.592256 2.429190 1.440074 4.678420 12.115596 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633144 12.044138 16 C 4.466329 3.853272 3.562974 5.554157 12.879498 17 C 5.175833 4.475793 4.551804 6.587136 13.653622 18 C 5.878886 4.697020 5.042467 6.827828 13.627455 19 C 5.858573 4.228433 4.604946 6.124834 12.875614 20 C 5.189948 3.492867 3.580417 5.033293 12.100940 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851540 1.340486 8.896646 23 C 8.459934 7.970562 6.814773 2.304412 7.769062 24 C 8.869256 8.021122 7.003897 1.338563 6.855551 25 C 10.291813 9.329584 8.367541 2.436251 5.384959 26 C 11.286631 10.495422 9.453215 3.715340 4.829049 27 C 12.605777 11.717614 10.720571 4.856419 3.506366 28 C 13.013785 11.901023 11.020344 5.057156 2.591660 29 C 12.168461 10.892661 10.111040 4.213455 3.508884 30 C 10.799147 9.570963 8.760069 2.828939 4.829960 31 C 14.417880 13.252543 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585631 14.010031 34 H 4.282510 4.214513 3.689685 5.763115 13.109428 35 H 6.717992 5.601586 6.056178 7.743473 14.279708 36 H 6.272142 4.752649 4.177038 2.555344 9.723836 37 H 9.177188 8.868224 7.660473 3.341390 7.707835 38 H 11.132838 10.555490 9.428058 4.074914 5.627907 39 H 13.403198 12.623062 11.578164 5.820032 3.487771 40 H 12.667375 11.238226 10.562433 4.851952 3.491562 41 H 10.205215 8.824013 8.118618 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989544 43 H 3.978242 3.228778 2.077004 4.574817 11.838730 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341054 3.969517 3.594573 2.565990 1.398191 17 C 4.840380 4.971830 4.736706 3.836324 2.398410 18 C 5.238057 5.729037 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421695 22 C 6.831142 5.520468 3.575138 2.567058 3.605104 23 C 8.819943 7.177290 5.635645 4.726992 5.827999 24 C 9.022443 7.606576 5.685371 4.788728 5.745953 25 C 10.386090 9.031815 7.004749 6.157928 7.020549 26 C 11.494244 9.999740 8.124563 7.291088 8.226969 27 C 12.760313 11.322583 9.359997 8.550767 9.422822 28 C 13.024841 11.762091 9.617981 8.834738 9.577041 29 C 12.064695 10.958504 8.698874 7.932128 8.569141 30 C 10.721303 9.588315 7.357758 6.558978 7.239129 31 C 14.398510 13.170075 10.990348 10.229286 10.930841 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487359 3.741654 3.832502 2.795765 2.180895 35 H 6.034952 6.692166 6.194105 5.448940 3.885063 36 H 5.947651 5.248845 2.897710 2.194042 2.665968 37 H 9.645523 7.894564 6.547233 5.672514 6.789792 38 H 11.467267 9.835001 8.168918 7.337269 8.364298 39 H 13.628216 12.107524 10.241290 9.438121 10.353632 40 H 12.455463 11.499243 9.150827 8.426985 8.943110 41 H 10.016160 9.045470 6.721321 5.948176 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969521 4.258901 2.988591 22 C 4.475059 5.641386 6.060766 5.465137 4.278795 23 C 6.407983 7.592695 8.190933 7.761134 6.643898 24 C 6.518129 7.594735 7.960636 7.363572 6.287381 25 C 7.821837 8.807594 9.052857 8.396690 7.400257 26 C 8.936864 9.957318 10.296964 9.712509 8.709223 27 C 10.162071 11.118652 11.366841 10.739311 9.793541 28 C 10.404187 11.260094 11.336799 10.614740 9.749956 29 C 9.470547 10.263780 10.225166 9.429962 8.605572 30 C 8.146457 8.998037 9.027808 8.249654 7.355560 31 C 11.763469 12.570738 12.585953 11.845130 11.033479 32 H 4.996506 5.235843 5.486080 5.386823 5.083813 33 H 4.296609 5.442756 6.347404 6.234897 5.235010 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840361 3.892217 2.682865 37 H 7.263819 8.453493 9.130966 8.773132 7.671972 38 H 8.977408 10.065962 10.544708 10.049604 9.003889 39 H 11.040490 12.020302 12.329425 11.745701 10.789654 40 H 9.890993 10.587154 10.407671 9.547447 8.813576 41 H 7.487244 8.271996 8.187379 7.333477 6.476628 42 H 4.065051 5.019989 5.103279 4.179694 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856891 10.014249 11.358257 33 H 4.651906 5.283625 6.628003 7.230445 8.675836 34 H 3.870697 4.582680 6.217577 6.558859 7.926770 35 H 6.001080 7.048109 9.122709 8.859010 9.887624 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207807 4.844869 2.713530 2.746423 2.166888 39 H 8.157354 6.875237 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915339 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108003 5.916493 7.110849 43 H 2.776040 3.502003 5.234141 5.407101 6.721352 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498058 13.747700 13.963594 12.959653 11.630610 33 H 9.529978 10.881026 11.436640 10.743295 9.373940 34 H 8.925901 10.206613 10.589893 9.770309 8.426574 35 H 11.126039 12.148580 12.065405 10.938652 9.797702 36 H 6.254016 7.325304 7.312780 6.220073 4.921226 37 H 2.886189 4.219585 5.268024 5.307093 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317041 9.466557 9.573202 8.551185 7.264183 43 H 7.733741 8.983247 9.337794 8.524619 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855325 4.163681 0.000000 34 H 11.975980 5.215702 3.842614 0.000000 35 H 13.269980 6.135912 7.332428 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509846 5.818839 37 H 6.599716 10.698032 7.239580 6.963533 10.046344 38 H 4.577036 12.501040 9.261589 8.836116 11.402396 39 H 2.671658 14.634834 11.600083 11.016318 13.111451 40 H 2.674216 13.300102 11.371116 10.291477 11.063140 41 H 4.594840 10.879721 8.942917 7.882147 8.945362 42 H 10.896137 4.584381 3.830807 4.536829 6.142230 43 H 10.712052 5.131587 2.761811 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610470 2.213232 0.000000 39 H 8.327079 4.661735 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110384 4.801784 4.301775 4.958854 2.479314 42 H 2.671492 7.083282 8.492041 10.401428 8.886609 43 H 3.318041 6.064232 7.698122 9.807333 9.053715 41 42 43 41 H 0.000000 42 H 6.520794 0.000000 43 H 6.682339 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659421796 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2168 1837. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000844 0.000000086 0.000000303 2 9 -0.000001358 -0.000001463 0.000000690 3 9 -0.000001267 -0.000000034 -0.000000504 4 8 -0.000000070 -0.000000109 0.000000062 5 1 0.000000080 -0.000000367 0.000000362 6 7 -0.000001073 0.000000135 -0.000000616 7 7 -0.000001267 0.000000193 -0.000000788 8 7 -0.000000910 0.000000300 -0.000000652 9 7 0.000000447 0.000000194 0.000000013 10 7 0.000001906 0.000000584 0.000000403 11 6 -0.000001357 0.000000108 -0.000000735 12 6 -0.000000451 0.000000232 -0.000000499 13 6 -0.000000571 0.000000337 -0.000000611 14 6 -0.000000321 0.000000018 -0.000000163 15 6 -0.000000905 -0.000000427 -0.000000023 16 6 -0.000000885 -0.000000762 0.000000284 17 6 -0.000001365 -0.000001177 0.000000365 18 6 -0.000001770 -0.000001068 0.000000255 19 6 -0.000001699 -0.000000789 -0.000000099 20 6 -0.000001335 -0.000000454 -0.000000355 21 6 -0.000000190 0.000000075 -0.000000193 22 6 0.000000288 0.000000100 0.000000132 23 6 0.000001280 0.000000229 0.000000354 24 6 0.000000979 0.000000203 0.000000257 25 6 0.000001146 0.000000325 0.000000273 26 6 0.000001707 0.000000370 0.000000443 27 6 0.000001874 0.000000448 0.000000509 28 6 0.000001552 0.000000441 0.000000353 29 6 0.000001041 0.000000394 0.000000147 30 6 0.000000838 0.000000298 0.000000119 31 6 0.000001784 0.000000506 0.000000327 32 1 -0.000001794 0.000000028 -0.000000858 33 1 -0.000000180 0.000000288 -0.000000335 34 1 -0.000000604 -0.000000780 0.000000459 35 1 -0.000002061 -0.000001445 0.000000322 36 1 -0.000000463 0.000000096 -0.000000299 37 1 0.000001648 0.000000251 0.000000535 38 1 0.000001955 0.000000430 0.000000583 39 1 0.000002311 0.000000539 0.000000599 40 1 0.000000769 0.000000348 0.000000038 41 1 0.000000427 0.000000228 -0.000000000 42 1 -0.000000804 0.000000448 -0.000000802 43 1 -0.000000178 0.000000641 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000023 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 73 DE= 2.23D-11 DEPred=-6.60D-12 R=-3.38D+00 Trust test=-3.38D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00108 0.00273 0.00377 0.00416 0.00654 Eigenvalues --- 0.01164 0.01509 0.01540 0.01707 0.01797 Eigenvalues --- 0.01832 0.01838 0.01932 0.02061 0.02074 Eigenvalues --- 0.02076 0.02116 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02267 Eigenvalues --- 0.02390 0.02456 0.02465 0.02515 0.02531 Eigenvalues --- 0.02631 0.04197 0.04666 0.04795 0.05452 Eigenvalues --- 0.05542 0.06365 0.06598 0.07123 0.07375 Eigenvalues --- 0.07548 0.08421 0.09367 0.11797 0.12681 Eigenvalues --- 0.15134 0.15685 0.15818 0.15940 0.15967 Eigenvalues --- 0.15999 0.16007 0.16010 0.16033 0.16160 Eigenvalues --- 0.16204 0.16441 0.18779 0.21130 0.22040 Eigenvalues --- 0.22650 0.22998 0.23116 0.23653 0.23708 Eigenvalues --- 0.23861 0.24229 0.24761 0.24805 0.24961 Eigenvalues --- 0.25045 0.25301 0.25785 0.25908 0.26412 Eigenvalues --- 0.27619 0.28621 0.32143 0.33476 0.34305 Eigenvalues --- 0.34409 0.34817 0.34984 0.35234 0.35330 Eigenvalues --- 0.35368 0.35399 0.35449 0.35574 0.35824 Eigenvalues --- 0.35862 0.36002 0.36188 0.36987 0.40249 Eigenvalues --- 0.40481 0.40966 0.41375 0.41981 0.42502 Eigenvalues --- 0.43234 0.44202 0.44945 0.45681 0.45886 Eigenvalues --- 0.46574 0.46670 0.46824 0.47378 0.48904 Eigenvalues --- 0.49488 0.50793 0.51657 0.52406 0.52631 Eigenvalues --- 0.53999 0.54456 0.55096 0.56164 0.57202 Eigenvalues --- 0.60301 0.65950 1.26984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.03671010D-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= 1.07899041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003856 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00001 0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 -0.00000 0.00000 0.00001 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00001 0.00001 -1.08220 D43 -2.17875 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00006 -0.00006 -3.08792 D80 0.05420 -0.00000 0.00000 -0.00005 -0.00005 0.05415 D81 0.06451 -0.00000 0.00000 -0.00006 -0.00006 0.06445 D82 -3.07661 -0.00000 0.00000 -0.00006 -0.00006 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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 0.000039 0.000004 NO Predicted change in Energy=-8.615743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722982 2 9 0 -0.353031 7.413143 1.487273 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796883 5.734397 4.989642 6 7 0 5.148894 6.094993 1.614896 7 7 0 4.904317 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889753 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141983 7.441122 1.432334 12 6 0 4.893850 5.982669 2.904665 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407850 9.498252 2.323079 19 6 0 1.253122 10.183135 3.174632 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061454 6.428830 12.130120 27 6 0 0.705922 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755683 9.173225 12.537147 30 6 0 1.110461 8.693792 11.287476 31 6 0 0.183567 8.762089 14.885452 32 1 0 5.323322 7.910865 0.474996 33 1 0 4.805654 5.068017 3.472741 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997017 1.682668 36 1 0 2.596138 8.916408 6.601154 37 1 0 1.599225 4.618041 9.947932 38 1 0 1.181480 5.359938 11.990838 39 1 0 0.549055 6.204888 14.203616 40 1 0 0.635316 10.238402 12.701909 41 1 0 1.270408 9.380674 10.464063 42 1 0 4.681294 8.595167 4.962318 43 1 0 5.015483 6.929222 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659063 5.607466 4.195885 4.770212 7 N 6.501588 5.408297 3.607148 4.006568 4.650315 8 N 5.300190 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847928 4.596921 5.172721 12 C 5.556668 5.620055 4.973685 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495987 6.070923 4.893696 4.867575 25 C 3.989952 9.716609 7.075313 6.352774 6.303235 26 C 4.677055 10.781457 8.429564 7.296398 7.211762 27 C 6.055453 11.955286 9.444493 8.636676 8.544941 28 C 6.760644 12.169629 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991288 6.892864 7.019039 6.992274 31 C 8.184573 13.476601 10.543411 10.553626 10.473622 32 H 8.297049 5.787350 5.420708 5.614281 6.128198 33 H 4.994115 6.004476 5.570102 2.733112 3.434786 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811811 8.814654 7.138488 7.038159 39 H 6.741424 12.805430 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484232 3.304215 2.948237 4.633136 12.044124 16 C 4.466329 3.853284 3.562977 5.554142 12.879473 17 C 5.175830 4.475804 4.551806 6.587119 13.653590 18 C 5.878877 4.697024 5.042464 6.827813 13.627424 19 C 5.858560 4.228430 4.604939 6.124825 12.875593 20 C 5.189936 3.492862 3.580411 5.033288 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286654 10.495441 9.453239 3.715342 4.829049 27 C 12.605798 11.717631 10.720593 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282517 4.214529 3.689692 5.763099 13.109402 35 H 6.717981 5.601590 6.056176 7.743457 14.279670 36 H 6.272138 4.752646 4.177035 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132873 10.555521 9.428095 4.074918 5.627906 39 H 13.403227 12.623086 11.578194 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574830 11.838749 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770039 2.560717 1.564291 0.000000 16 C 4.341063 3.969515 3.594575 2.565990 1.398191 17 C 4.840386 4.971825 4.736707 3.836324 2.398409 18 C 5.238055 5.729028 5.117691 4.364875 2.800600 19 C 5.067295 5.565223 4.441376 3.859027 2.422322 20 C 4.526779 4.649191 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494263 9.999767 8.124589 7.291091 8.226952 27 C 12.760329 11.322607 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929601 33 H 3.147699 1.080313 2.846972 3.368095 4.164556 34 H 4.487374 3.741657 3.832506 2.795765 2.180895 35 H 6.034950 6.692157 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467298 9.835041 8.168958 7.337276 8.364277 39 H 13.628240 12.107556 10.241322 9.438125 10.353611 40 H 12.455447 11.499233 9.150812 8.426980 8.943109 41 H 10.016141 9.045455 6.721299 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287375 25 C 7.821817 8.807569 9.052834 8.396675 7.400249 26 C 8.936829 9.957273 10.296922 9.712482 8.709209 27 C 10.162036 11.118607 11.366797 10.739282 9.793526 28 C 10.404165 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263770 10.225156 9.429956 8.605567 30 C 8.146452 8.998032 9.027803 8.249651 7.355557 31 C 11.763446 12.570707 12.585922 11.845110 11.033467 32 H 4.996517 5.235852 5.486080 5.386815 5.083805 33 H 4.296600 5.442744 6.347392 6.234884 5.234999 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977363 10.065903 10.544653 10.049570 9.003873 39 H 11.040447 12.020244 12.329370 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547448 8.813574 41 H 7.487255 8.272012 8.187396 7.333488 6.476632 42 H 4.065054 5.019992 5.103280 4.179693 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014254 11.358261 33 H 4.651906 5.283632 6.628018 7.230459 8.675852 34 H 3.870692 4.582668 6.217558 6.558840 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502015 5.234160 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747714 13.963596 12.959644 11.630602 33 H 9.530008 10.881055 11.436656 10.743298 9.373941 34 H 8.925864 10.206576 10.589869 9.770300 8.426569 35 H 11.125989 12.148528 12.065371 10.938642 9.797698 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466581 9.573210 8.551175 7.264172 43 H 7.733783 8.983287 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215720 3.842608 0.000000 35 H 13.269943 6.135913 7.332415 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698042 7.239597 6.963513 10.046323 38 H 4.577035 12.501068 9.261632 8.836067 11.402330 39 H 2.671658 14.634855 11.600120 11.016272 13.111384 40 H 2.674216 13.300084 11.371110 10.291478 11.063146 41 H 4.594840 10.879701 8.942905 7.882157 8.945382 42 H 10.896145 4.584379 3.830808 4.536834 6.142230 43 H 10.712071 5.131586 2.761816 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492084 10.401462 8.886587 43 H 3.318041 6.064250 7.698185 9.807385 9.053699 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662961988 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000055 -0.000032 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1781 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000849 0.000000186 0.000000336 2 9 -0.000001396 -0.000001484 0.000000643 3 9 -0.000001356 -0.000000135 -0.000000662 4 8 0.000000116 -0.000000054 0.000000036 5 1 -0.000000070 -0.000000360 0.000000349 6 7 -0.000000832 0.000000141 -0.000000621 7 7 -0.000001388 0.000000145 -0.000000841 8 7 -0.000000642 0.000000204 -0.000000629 9 7 0.000000464 0.000000143 0.000000038 10 7 0.000001950 0.000000563 0.000000346 11 6 -0.000001436 0.000000154 -0.000000791 12 6 -0.000000744 0.000000308 -0.000000405 13 6 -0.000000579 0.000000366 -0.000000504 14 6 -0.000000489 0.000000025 -0.000000193 15 6 -0.000000764 -0.000000553 0.000000090 16 6 -0.000000935 -0.000000745 0.000000240 17 6 -0.000001321 -0.000001009 0.000000427 18 6 -0.000001707 -0.000001264 0.000000145 19 6 -0.000001802 -0.000000738 -0.000000137 20 6 -0.000001209 -0.000000316 -0.000000075 21 6 -0.000000182 0.000000029 -0.000000206 22 6 0.000000334 0.000000122 0.000000065 23 6 0.000001234 0.000000212 0.000000351 24 6 0.000000881 0.000000249 0.000000352 25 6 0.000001205 0.000000339 0.000000235 26 6 0.000001721 0.000000434 0.000000397 27 6 0.000001917 0.000000545 0.000000472 28 6 0.000001591 0.000000411 0.000000249 29 6 0.000000993 0.000000335 0.000000214 30 6 0.000000847 0.000000204 0.000000084 31 6 0.000001698 0.000000566 0.000000470 32 1 -0.000001768 0.000000023 -0.000000912 33 1 -0.000000183 0.000000283 -0.000000347 34 1 -0.000000629 -0.000000814 0.000000423 35 1 -0.000002102 -0.000001417 0.000000336 36 1 -0.000000472 0.000000085 -0.000000275 37 1 0.000001660 0.000000238 0.000000577 38 1 0.000001999 0.000000380 0.000000537 39 1 0.000002320 0.000000524 0.000000636 40 1 0.000000749 0.000000356 0.000000045 41 1 0.000000410 0.000000240 -0.000000027 42 1 -0.000000765 0.000000481 -0.000000802 43 1 -0.000000166 0.000000598 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000817 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 0.000000034 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 74 DE= -4.55D-12 DEPred=-8.62D-12 R= 5.28D-01 Trust test= 5.28D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00089 0.00267 0.00394 0.00425 0.00674 Eigenvalues --- 0.01165 0.01514 0.01538 0.01706 0.01795 Eigenvalues --- 0.01820 0.01839 0.01954 0.02066 0.02073 Eigenvalues --- 0.02076 0.02109 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02195 0.02211 0.02217 0.02267 Eigenvalues --- 0.02383 0.02452 0.02462 0.02514 0.02536 Eigenvalues --- 0.02640 0.04203 0.04691 0.04801 0.05472 Eigenvalues --- 0.05548 0.06385 0.06606 0.07081 0.07372 Eigenvalues --- 0.07559 0.08420 0.09380 0.11756 0.12671 Eigenvalues --- 0.15089 0.15701 0.15822 0.15940 0.15974 Eigenvalues --- 0.15999 0.16007 0.16010 0.16039 0.16166 Eigenvalues --- 0.16222 0.16445 0.18798 0.21107 0.22039 Eigenvalues --- 0.22648 0.22987 0.23109 0.23695 0.23759 Eigenvalues --- 0.23856 0.24267 0.24790 0.24796 0.24979 Eigenvalues --- 0.25059 0.25295 0.25791 0.25918 0.26428 Eigenvalues --- 0.27629 0.28638 0.32152 0.33486 0.34328 Eigenvalues --- 0.34383 0.34825 0.34984 0.35235 0.35330 Eigenvalues --- 0.35369 0.35397 0.35449 0.35575 0.35824 Eigenvalues --- 0.35872 0.36001 0.36326 0.37011 0.40276 Eigenvalues --- 0.40517 0.41065 0.41414 0.42005 0.42504 Eigenvalues --- 0.43229 0.44261 0.44990 0.45676 0.45997 Eigenvalues --- 0.46586 0.46672 0.46842 0.47401 0.48962 Eigenvalues --- 0.49518 0.50845 0.51672 0.52455 0.52752 Eigenvalues --- 0.54001 0.54419 0.55119 0.56128 0.57167 Eigenvalues --- 0.60274 0.65958 1.26990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.36283297D-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= 8.89071522D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004654 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00001 -0.00001 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33311 D22 -2.41200 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92194 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00001 -0.00001 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00001 -0.00001 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00001 -0.00001 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00001 0.00001 -3.03484 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03884 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00001 -0.00001 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00482 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12959 D78 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D79 -3.08792 0.00000 0.00000 0.00007 0.00007 -3.08785 D80 0.05415 0.00000 0.00000 0.00006 0.00006 0.05421 D81 0.06445 0.00000 0.00000 0.00007 0.00007 0.06452 D82 -3.07667 0.00000 0.00000 0.00007 0.00007 -3.07660 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-1.018103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198769 5.352532 7.722975 2 9 0 -0.353007 7.413178 1.487232 3 9 0 2.966464 10.152440 4.811435 4 8 0 2.742677 5.923942 5.048032 5 1 0 1.796850 5.734411 4.989633 6 7 0 5.148900 6.094967 1.614917 7 7 0 4.904323 8.154297 2.517151 8 7 0 4.749817 7.200350 3.460393 9 7 0 1.889739 7.722707 8.747284 10 7 0 -0.115147 9.158087 15.936228 11 6 0 5.141994 7.441095 1.432349 12 6 0 4.893844 5.982649 2.904685 13 6 0 4.426354 7.547099 4.820153 14 6 0 2.929915 7.315457 5.138502 15 6 0 2.021643 8.094505 4.130964 16 6 0 1.198410 7.391238 3.246294 17 6 0 0.432565 8.101847 2.334538 18 6 0 0.407877 9.498279 2.323054 19 6 0 1.253142 10.183154 3.174620 20 6 0 2.054957 9.486353 4.035987 21 6 0 2.579137 7.838791 6.473702 22 6 0 2.214439 7.117887 7.595908 23 6 0 1.759234 5.500524 9.343258 24 6 0 1.640884 6.844520 9.726369 25 6 0 1.266475 7.318413 11.067501 26 6 0 1.061533 6.428832 12.130140 27 6 0 0.706009 6.897849 13.384437 28 6 0 0.550908 8.274384 13.592695 29 6 0 0.755616 9.173216 12.537138 30 6 0 1.110388 8.693786 11.287464 31 6 0 0.183589 8.762080 14.885464 32 1 0 5.323343 7.910834 0.475011 33 1 0 4.805640 5.068000 3.472763 34 1 0 1.178596 6.308542 3.205809 35 1 0 -0.319239 9.997051 1.682636 36 1 0 2.596121 8.916411 6.601153 37 1 0 1.599200 4.618044 9.947928 38 1 0 1.181623 5.359946 11.990870 39 1 0 0.549206 6.204890 14.203654 40 1 0 0.635193 10.238388 12.701889 41 1 0 1.270274 9.380666 10.464036 42 1 0 4.681288 8.595153 4.962329 43 1 0 5.015458 6.929206 5.502416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045730 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789002 4.439251 4.573700 0.966396 0.000000 6 N 6.823698 5.659060 5.607481 4.195883 4.770215 7 N 6.501578 5.408281 3.607161 4.006563 4.650312 8 N 5.300178 5.475168 3.704119 2.859795 3.634222 9 N 2.600469 7.604871 4.749089 4.200895 4.252280 10 N 9.343124 14.555918 11.586461 11.712372 11.627778 11 C 7.252355 5.495346 4.847942 4.596916 5.172720 12 C 5.556654 5.620056 4.973696 3.037253 3.741658 13 C 4.266689 5.828257 2.986496 2.349751 3.198257 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522426 3.618354 2.364493 2.464192 2.521485 16 C 5.019733 2.345564 3.633169 2.789978 2.478394 17 C 6.301862 1.345108 4.093970 4.176474 3.809928 18 C 7.039436 2.371748 3.628544 5.064847 4.817322 19 C 6.701989 3.619359 2.369721 4.885619 4.835411 20 C 5.541032 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800301 2.875087 2.392890 2.691254 22 C 1.769992 6.632864 4.186567 2.862902 2.980110 23 C 1.685351 8.356850 6.605691 4.426670 4.360065 24 C 2.559463 8.496019 6.070921 4.893695 4.867580 25 C 3.989951 9.716647 7.075311 6.352773 6.303240 26 C 4.677053 10.781527 8.429558 7.296397 7.211778 27 C 6.055451 11.955357 9.444490 8.636675 8.544955 28 C 6.760642 12.169674 9.299061 9.129058 9.056297 29 C 6.313199 11.243985 8.095259 8.401958 8.359090 30 C 5.005410 9.991297 6.892869 7.019039 6.992267 31 C 8.184571 13.476649 10.543413 10.553626 10.473627 32 H 8.297039 5.787331 5.420724 5.614276 6.128195 33 H 4.994100 6.004484 5.570112 2.733117 3.434795 34 H 4.728584 2.553337 4.533217 2.447050 1.973295 35 H 8.024812 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091736 2.206357 3.374690 3.655264 37 H 2.418547 9.121800 7.673494 5.198258 5.086259 38 H 4.387432 10.811903 8.814643 7.138485 7.038185 39 H 6.741422 12.805519 10.470915 9.418899 9.310003 40 H 7.148842 11.607191 8.228091 9.035345 9.006339 41 H 4.959978 9.332152 5.951857 6.591662 6.598602 42 H 4.929367 6.230368 2.321321 3.301655 4.062582 43 H 3.917974 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934590 6.033583 0.000000 10 N 15.562546 14.362252 13.533184 7.600053 0.000000 11 C 1.358470 1.319826 2.079597 8.010289 15.522502 12 C 1.319534 2.205980 1.346236 6.796206 14.317629 13 C 3.592256 2.429190 1.440074 4.678419 12.115594 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633146 12.044141 16 C 4.466327 3.853271 3.562972 5.554160 12.879503 17 C 5.175832 4.475792 4.551803 6.587140 13.653630 18 C 5.878885 4.697019 5.042466 6.827832 13.627464 19 C 5.858573 4.228433 4.604945 6.124838 12.875621 20 C 5.189948 3.492867 3.580418 5.033295 12.100943 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740154 5.839811 4.851539 1.340486 8.896647 23 C 8.459932 7.970560 6.814771 2.304412 7.769062 24 C 8.869254 8.021121 7.003895 1.338563 6.855551 25 C 10.291811 9.329583 8.367539 2.436251 5.384959 26 C 11.286626 10.495418 9.453210 3.715340 4.829049 27 C 12.605773 11.717611 10.720567 4.856419 3.506367 28 C 13.013783 11.901022 11.020342 5.057156 2.591660 29 C 12.168462 10.892663 10.111041 4.213455 3.508884 30 C 10.799148 9.570965 8.760070 2.828939 4.829960 31 C 14.417878 13.252543 12.402487 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958544 16.437215 33 H 2.150368 3.232362 2.133117 6.585629 14.010028 34 H 4.282507 4.214511 3.689683 5.763118 13.109433 35 H 6.717990 5.601585 6.056177 7.743479 14.279719 36 H 6.272143 4.752650 4.177038 2.555344 9.723837 37 H 9.177186 8.868222 7.660470 3.341390 7.707834 38 H 11.132831 10.555483 9.428050 4.074913 5.627907 39 H 13.403192 12.623057 11.578158 5.820032 3.487771 40 H 12.667377 11.238229 10.562436 4.851952 3.491562 41 H 10.205218 8.824017 8.118622 2.465726 5.649231 42 H 4.204136 2.494593 2.050850 4.783282 11.989543 43 H 3.978242 3.228778 2.077004 4.574814 11.838726 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547363 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341053 3.969516 3.594572 2.565990 1.398191 17 C 4.840378 4.971829 4.736705 3.836324 2.398410 18 C 5.238056 5.729036 5.117691 4.364875 2.800600 19 C 5.067304 5.565233 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421696 22 C 6.831142 5.520467 3.575136 2.567058 3.605106 23 C 8.819941 7.177287 5.635643 4.726992 5.828001 24 C 9.022441 7.606573 5.685369 4.788728 5.745955 25 C 10.386089 9.031813 7.004747 6.157928 7.020551 26 C 11.494240 9.999735 8.124557 7.291087 8.226973 27 C 12.760309 11.322578 9.359992 8.550767 9.422826 28 C 13.024840 11.762088 9.617979 8.834739 9.577044 29 C 12.064696 10.958504 8.698875 7.932129 8.569143 30 C 10.721304 9.588315 7.357759 6.558979 7.239131 31 C 14.398510 13.170072 10.990346 10.229286 10.930845 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487356 3.741652 3.832501 2.795765 2.180895 35 H 6.034950 6.692164 6.194104 5.448940 3.885063 36 H 5.947652 5.248845 2.897711 2.194042 2.665969 37 H 9.645522 7.894562 6.547231 5.672514 6.789794 38 H 11.467261 9.834994 8.168910 7.337268 8.364303 39 H 13.628211 12.107518 10.241283 9.438121 10.353637 40 H 12.455466 11.499245 9.150830 8.426987 8.943111 41 H 10.016163 9.045473 6.721326 5.948178 6.505888 42 H 3.742307 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538767 4.670080 4.969522 4.258902 2.988591 22 C 4.475062 5.641389 6.060769 5.465139 4.278797 23 C 6.407986 7.592700 8.190938 7.761137 6.643900 24 C 6.518133 7.594740 7.960642 7.363575 6.287383 25 C 7.821842 8.807600 9.052864 8.396695 7.400260 26 C 8.936872 9.957329 10.296975 9.712517 8.709226 27 C 10.162079 11.118663 11.366852 10.739318 9.793545 28 C 10.404193 11.260101 11.336806 10.614746 9.749959 29 C 9.470549 10.263783 10.225170 9.429966 8.605574 30 C 8.146459 8.998040 9.027811 8.249656 7.355561 31 C 11.763475 12.570745 12.585961 11.845136 11.033482 32 H 4.996505 5.235841 5.486078 5.386823 5.083814 33 H 4.296607 5.442754 6.347403 6.234897 5.235010 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941425 4.852679 4.840362 3.892217 2.682865 37 H 7.263823 8.453498 9.130971 8.773135 7.671974 38 H 8.977418 10.065975 10.544721 10.049612 9.003893 39 H 11.040499 12.020315 12.329438 11.745710 10.789658 40 H 9.890994 10.587154 10.407672 9.547448 8.813577 41 H 7.487242 8.271994 8.187378 7.333476 6.476628 42 H 4.065050 5.019988 5.103278 4.179693 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546918 4.969586 3.755921 2.420971 30 C 5.104953 4.162928 3.794451 2.477544 1.401569 31 C 8.794820 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856889 10.014248 11.358256 33 H 4.651906 5.283624 6.627999 7.230442 8.675834 34 H 3.870698 4.582683 6.217581 6.558863 7.926775 35 H 6.001082 7.048112 9.122715 8.859016 9.887632 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942132 38 H 6.207806 4.844869 2.713530 2.746423 2.166888 39 H 8.157353 6.875236 5.058038 4.652630 3.404389 40 H 6.951784 6.188908 5.915338 4.624227 3.405289 41 H 4.473620 3.773298 4.068259 2.667122 2.148737 42 H 2.697289 3.899153 6.108001 5.916490 7.110846 43 H 2.776040 3.502001 5.234137 5.407097 6.721348 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498054 13.747698 13.963593 12.959654 11.630612 33 H 9.529972 10.881020 11.436637 10.743295 9.373940 34 H 8.925909 10.206620 10.589898 9.770311 8.426576 35 H 11.126052 12.148594 12.065415 10.938657 9.797706 36 H 6.254015 7.325303 7.312781 6.220074 4.921227 37 H 2.886189 4.219585 5.268023 5.307092 4.317981 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317035 9.466551 9.573200 8.551186 7.264185 43 H 7.733732 8.983239 9.337790 8.524619 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323277 0.000000 33 H 12.855322 4.163681 0.000000 34 H 11.975985 5.215700 3.842612 0.000000 35 H 13.269990 6.135910 7.332427 4.262471 0.000000 36 H 8.629828 6.780748 5.429463 4.509847 5.818841 37 H 6.599715 10.698030 7.239577 6.963538 10.046350 38 H 4.577036 12.501034 9.261580 8.836127 11.402412 39 H 2.671658 14.634830 11.600076 11.016328 13.111467 40 H 2.674216 13.300105 11.371117 10.291478 11.063142 41 H 4.594840 10.879724 8.942919 7.882145 8.945360 42 H 10.896135 4.584381 3.830807 4.536828 6.142229 43 H 10.712047 5.131587 2.761812 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610469 2.213233 0.000000 39 H 8.327078 4.661735 2.451591 0.000000 40 H 6.543076 6.332604 4.960174 4.304857 0.000000 41 H 4.110386 4.801783 4.301775 4.958854 2.479314 42 H 2.671493 7.083280 8.492032 10.401420 8.886613 43 H 3.318041 6.064228 7.698110 9.807322 9.053718 41 42 43 41 H 0.000000 42 H 6.520800 0.000000 43 H 6.682345 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167532 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5658729237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000066 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2686 593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000837 0.000000090 0.000000312 2 9 -0.000001356 -0.000001465 0.000000682 3 9 -0.000001272 -0.000000043 -0.000000503 4 8 -0.000000062 -0.000000102 0.000000047 5 1 0.000000073 -0.000000367 0.000000366 6 7 -0.000001088 0.000000140 -0.000000643 7 7 -0.000001264 0.000000183 -0.000000788 8 7 -0.000000918 0.000000301 -0.000000669 9 7 0.000000450 0.000000201 -0.000000008 10 7 0.000001907 0.000000583 0.000000399 11 6 -0.000001349 0.000000112 -0.000000730 12 6 -0.000000433 0.000000246 -0.000000474 13 6 -0.000000595 0.000000325 -0.000000606 14 6 -0.000000316 0.000000040 -0.000000169 15 6 -0.000000892 -0.000000460 0.000000007 16 6 -0.000000882 -0.000000750 0.000000279 17 6 -0.000001363 -0.000001170 0.000000367 18 6 -0.000001762 -0.000001067 0.000000265 19 6 -0.000001709 -0.000000797 -0.000000103 20 6 -0.000001326 -0.000000439 -0.000000367 21 6 -0.000000189 0.000000076 -0.000000234 22 6 0.000000280 0.000000091 0.000000173 23 6 0.000001296 0.000000229 0.000000328 24 6 0.000000975 0.000000193 0.000000290 25 6 0.000001142 0.000000341 0.000000264 26 6 0.000001708 0.000000368 0.000000433 27 6 0.000001864 0.000000464 0.000000521 28 6 0.000001556 0.000000428 0.000000346 29 6 0.000001042 0.000000397 0.000000160 30 6 0.000000845 0.000000279 0.000000106 31 6 0.000001781 0.000000511 0.000000339 32 1 -0.000001795 0.000000026 -0.000000860 33 1 -0.000000182 0.000000283 -0.000000328 34 1 -0.000000610 -0.000000781 0.000000466 35 1 -0.000002066 -0.000001449 0.000000326 36 1 -0.000000465 0.000000104 -0.000000295 37 1 0.000001646 0.000000246 0.000000532 38 1 0.000001950 0.000000429 0.000000585 39 1 0.000002309 0.000000539 0.000000597 40 1 0.000000771 0.000000348 0.000000040 41 1 0.000000430 0.000000229 -0.000000001 42 1 -0.000000797 0.000000449 -0.000000805 43 1 -0.000000174 0.000000638 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000028 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 75 DE= 0.00D+00 DEPred=-1.02D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00110 0.00274 0.00372 0.00417 0.00652 Eigenvalues --- 0.01164 0.01508 0.01540 0.01707 0.01797 Eigenvalues --- 0.01825 0.01838 0.01932 0.02061 0.02074 Eigenvalues --- 0.02076 0.02118 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02268 Eigenvalues --- 0.02394 0.02458 0.02470 0.02516 0.02534 Eigenvalues --- 0.02631 0.04196 0.04672 0.04795 0.05454 Eigenvalues --- 0.05543 0.06361 0.06599 0.07126 0.07381 Eigenvalues --- 0.07548 0.08422 0.09364 0.11805 0.12682 Eigenvalues --- 0.15137 0.15679 0.15814 0.15942 0.15966 Eigenvalues --- 0.15999 0.16007 0.16011 0.16034 0.16158 Eigenvalues --- 0.16202 0.16449 0.18775 0.21110 0.22040 Eigenvalues --- 0.22650 0.22998 0.23118 0.23643 0.23707 Eigenvalues --- 0.23859 0.24228 0.24758 0.24808 0.24960 Eigenvalues --- 0.25045 0.25310 0.25788 0.25909 0.26407 Eigenvalues --- 0.27617 0.28629 0.32139 0.33475 0.34298 Eigenvalues --- 0.34412 0.34816 0.34985 0.35234 0.35330 Eigenvalues --- 0.35368 0.35400 0.35448 0.35575 0.35825 Eigenvalues --- 0.35861 0.36003 0.36169 0.36982 0.40248 Eigenvalues --- 0.40477 0.40976 0.41368 0.41983 0.42502 Eigenvalues --- 0.43245 0.44209 0.44935 0.45683 0.45882 Eigenvalues --- 0.46577 0.46671 0.46825 0.47381 0.48912 Eigenvalues --- 0.49490 0.50801 0.51655 0.52404 0.52625 Eigenvalues --- 0.54009 0.54464 0.55088 0.56135 0.57208 Eigenvalues --- 0.60303 0.65951 1.26984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.66508265D-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= 1.10420433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004772 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00001 0.00001 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00001 0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92194 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 0.00000 0.00000 0.00001 0.00001 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00001 0.00001 -3.12724 D41 2.00061 -0.00000 0.00000 0.00001 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00001 0.00001 -1.08220 D43 -2.17875 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03484 -0.00000 0.00000 -0.00001 -0.00001 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19520 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03884 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12959 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D79 -3.08785 -0.00000 0.00000 -0.00007 -0.00007 -3.08792 D80 0.05421 -0.00000 0.00000 -0.00007 -0.00007 0.05415 D81 0.06452 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.354405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198799 5.352529 7.722982 2 9 0 -0.353032 7.413142 1.487274 3 9 0 2.966460 10.152436 4.811428 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796884 5.734397 4.989642 6 7 0 5.148893 6.094994 1.614895 7 7 0 4.904317 8.154319 2.517140 8 7 0 4.749821 7.200368 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141983 7.441123 1.432333 12 6 0 4.893849 5.982669 2.904664 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929935 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391217 3.246317 17 6 0 0.432546 8.101819 2.334567 18 6 0 0.407850 9.498251 2.323079 19 6 0 1.253122 10.183134 3.174631 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214462 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343262 24 6 0 1.640895 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061452 6.428830 12.130119 27 6 0 0.705920 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755685 9.173225 12.537148 30 6 0 1.110463 8.693792 11.287476 31 6 0 0.183567 8.762090 14.885451 32 1 0 5.323322 7.910866 0.474996 33 1 0 4.805653 5.068018 3.472740 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997016 1.682668 36 1 0 2.596139 8.916408 6.601155 37 1 0 1.599225 4.618041 9.947932 38 1 0 1.181476 5.359938 11.990837 39 1 0 0.549051 6.204888 14.203616 40 1 0 0.635319 10.238402 12.701910 41 1 0 1.270412 9.380674 10.464063 42 1 0 4.681293 8.595167 4.962318 43 1 0 5.015484 6.929222 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659062 5.607466 4.195885 4.770211 7 N 6.501588 5.408298 3.607148 4.006569 4.650315 8 N 5.300190 5.475174 3.704108 2.859797 3.634221 9 N 2.600468 7.604845 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847927 4.596921 5.172721 12 C 5.556668 5.620054 4.973684 3.037253 3.741653 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478389 17 C 6.301846 1.345108 4.093971 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356818 6.605692 4.426670 4.360059 24 C 2.559463 8.495987 6.070923 4.893695 4.867576 25 C 3.989952 9.716609 7.075313 6.352773 6.303235 26 C 4.677055 10.781456 8.429564 7.296397 7.211762 27 C 6.055453 11.955285 9.444494 8.636676 8.544941 28 C 6.760644 12.169628 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992275 31 C 8.184573 13.476600 10.543410 10.553626 10.473622 32 H 8.297050 5.787351 5.420708 5.614282 6.128198 33 H 4.994115 6.004474 5.570101 2.733112 3.434784 34 H 4.728566 2.553337 4.533218 2.447051 1.973287 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198258 5.086252 38 H 4.387436 10.811809 8.814654 7.138488 7.038159 39 H 6.741424 12.805428 10.470921 9.418899 9.309981 40 H 7.148843 11.607196 8.228081 9.035344 9.006352 41 H 4.959978 9.332176 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917992 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562557 14.362256 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346237 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484231 3.304215 2.948237 4.633136 12.044124 16 C 4.466328 3.853285 3.562976 5.554142 12.879473 17 C 5.175828 4.475804 4.551805 6.587119 13.653589 18 C 5.878875 4.697024 5.042463 6.827813 13.627424 19 C 5.858558 4.228429 4.604938 6.124825 12.875593 20 C 5.189935 3.492862 3.580410 5.033288 12.100927 21 C 5.766488 4.600036 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003907 1.338563 6.855551 25 C 10.291823 9.329590 8.367551 2.436251 5.384959 26 C 11.286654 10.495442 9.453240 3.715342 4.829049 27 C 12.605799 11.717632 10.720594 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252547 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010049 34 H 4.282516 4.214530 3.689692 5.763099 13.109402 35 H 6.717979 5.601590 6.056175 7.743457 14.279670 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132874 10.555522 9.428096 4.074918 5.627906 39 H 13.403227 12.623087 11.578195 5.820034 3.487771 40 H 12.667363 11.238206 10.562418 4.851948 3.491562 41 H 10.205199 8.823990 8.118598 2.465721 5.649231 42 H 4.204135 2.494590 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259343 1.547362 0.000000 15 C 4.176848 3.770038 2.560717 1.564292 0.000000 16 C 4.341063 3.969514 3.594575 2.565990 1.398191 17 C 4.840386 4.971824 4.736707 3.836324 2.398409 18 C 5.238055 5.729027 5.117691 4.364875 2.800600 19 C 5.067294 5.565221 4.441376 3.859027 2.422322 20 C 4.526779 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031828 7.004760 6.157928 7.020538 26 C 11.494264 9.999767 8.124590 7.291091 8.226951 27 C 12.760330 11.322608 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990358 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275522 4.929601 33 H 3.147699 1.080313 2.846973 3.368094 4.164555 34 H 4.487374 3.741656 3.832506 2.795765 2.180895 35 H 6.034949 6.692155 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645535 7.894579 6.547243 5.672514 6.789783 38 H 11.467299 9.835042 8.168959 7.337276 8.364277 39 H 13.628241 12.107558 10.241323 9.438125 10.353610 40 H 12.455446 11.499233 9.150811 8.426980 8.943109 41 H 10.016140 9.045455 6.721298 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767488 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988591 22 C 4.475048 5.641374 6.060756 5.465131 4.278792 23 C 6.407965 7.592674 8.190916 7.761123 6.643892 24 C 6.518111 7.594713 7.960617 7.363560 6.287375 25 C 7.821817 8.807568 9.052834 8.396676 7.400249 26 C 8.936828 9.957272 10.296921 9.712482 8.709208 27 C 10.162035 11.118606 11.366797 10.739282 9.793526 28 C 10.404164 11.260064 11.336770 10.614721 9.749945 29 C 9.470538 10.263771 10.225157 9.429956 8.605567 30 C 8.146452 8.998033 9.027804 8.249651 7.355557 31 C 11.763445 12.570706 12.585922 11.845110 11.033467 32 H 4.996518 5.235853 5.486080 5.386814 5.083805 33 H 4.296598 5.442742 6.347390 6.234883 5.234997 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852676 4.840360 3.892217 2.682866 37 H 7.263801 8.453471 9.130948 8.773121 7.671966 38 H 8.977362 10.065901 10.544652 10.049570 9.003873 39 H 11.040445 12.020243 12.329369 11.745665 10.789635 40 H 9.890995 10.587158 10.407675 9.547449 8.813574 41 H 7.487255 8.272013 8.187397 7.333489 6.476633 42 H 4.065054 5.019992 5.103280 4.179692 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177794 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216522 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014255 11.358262 33 H 4.651906 5.283632 6.628019 7.230459 8.675852 34 H 3.870692 4.582668 6.217557 6.558839 7.926748 35 H 6.001077 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916502 7.110858 43 H 2.776044 3.502015 5.234161 5.407120 6.721373 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498075 13.747715 13.963596 12.959643 11.630601 33 H 9.530009 10.881055 11.436657 10.743298 9.373941 34 H 8.925863 10.206575 10.589868 9.770300 8.426569 35 H 11.125988 12.148528 12.065371 10.938643 9.797699 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466582 9.573210 8.551175 7.264171 43 H 7.733785 8.983288 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215721 3.842606 0.000000 35 H 13.269943 6.135912 7.332413 4.262471 0.000000 36 H 8.629826 6.780742 5.429460 4.509843 5.818838 37 H 6.599721 10.698042 7.239597 6.963513 10.046323 38 H 4.577035 12.501069 9.261633 8.836066 11.402329 39 H 2.671658 14.634856 11.600122 11.016270 13.111383 40 H 2.674216 13.300083 11.371110 10.291478 11.063147 41 H 4.594840 10.879700 8.942904 7.882158 8.945384 42 H 10.896145 4.584379 3.830808 4.536834 6.142230 43 H 10.712072 5.131586 2.761817 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083291 8.492085 10.401463 8.886586 43 H 3.318041 6.064251 7.698187 9.807387 9.053698 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682311 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663057985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000068 -0.000039 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2163 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000843 0.000000194 0.000000350 2 9 -0.000001399 -0.000001489 0.000000630 3 9 -0.000001368 -0.000000153 -0.000000676 4 8 0.000000133 -0.000000058 0.000000020 5 1 -0.000000082 -0.000000356 0.000000353 6 7 -0.000000818 0.000000138 -0.000000637 7 7 -0.000001396 0.000000132 -0.000000853 8 7 -0.000000624 0.000000188 -0.000000633 9 7 0.000000470 0.000000136 0.000000026 10 7 0.000001954 0.000000562 0.000000343 11 6 -0.000001439 0.000000173 -0.000000796 12 6 -0.000000759 0.000000323 -0.000000380 13 6 -0.000000596 0.000000359 -0.000000480 14 6 -0.000000509 0.000000054 -0.000000201 15 6 -0.000000735 -0.000000590 0.000000127 16 6 -0.000000939 -0.000000730 0.000000226 17 6 -0.000001317 -0.000000991 0.000000435 18 6 -0.000001700 -0.000001290 0.000000139 19 6 -0.000001809 -0.000000724 -0.000000133 20 6 -0.000001194 -0.000000297 -0.000000062 21 6 -0.000000182 0.000000020 -0.000000230 22 6 0.000000336 0.000000132 0.000000080 23 6 0.000001237 0.000000215 0.000000332 24 6 0.000000866 0.000000248 0.000000388 25 6 0.000001209 0.000000347 0.000000225 26 6 0.000001727 0.000000437 0.000000380 27 6 0.000001917 0.000000565 0.000000479 28 6 0.000001598 0.000000401 0.000000232 29 6 0.000000986 0.000000334 0.000000231 30 6 0.000000850 0.000000180 0.000000072 31 6 0.000001689 0.000000572 0.000000484 32 1 -0.000001765 0.000000021 -0.000000919 33 1 -0.000000186 0.000000284 -0.000000343 34 1 -0.000000635 -0.000000818 0.000000427 35 1 -0.000002111 -0.000001416 0.000000337 36 1 -0.000000475 0.000000088 -0.000000272 37 1 0.000001661 0.000000235 0.000000579 38 1 0.000002002 0.000000376 0.000000533 39 1 0.000002321 0.000000523 0.000000638 40 1 0.000000747 0.000000354 0.000000046 41 1 0.000000409 0.000000243 -0.000000031 42 1 -0.000000755 0.000000485 -0.000000804 43 1 -0.000000164 0.000000593 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000040 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 76 DE= -1.82D-11 DEPred=-1.35D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00088 0.00266 0.00394 0.00426 0.00675 Eigenvalues --- 0.01165 0.01514 0.01538 0.01705 0.01795 Eigenvalues --- 0.01817 0.01839 0.01956 0.02067 0.02073 Eigenvalues --- 0.02077 0.02110 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02269 Eigenvalues --- 0.02389 0.02454 0.02464 0.02515 0.02541 Eigenvalues --- 0.02643 0.04205 0.04696 0.04803 0.05475 Eigenvalues --- 0.05550 0.06385 0.06607 0.07076 0.07374 Eigenvalues --- 0.07561 0.08420 0.09381 0.11746 0.12670 Eigenvalues --- 0.15083 0.15700 0.15820 0.15942 0.15975 Eigenvalues --- 0.15998 0.16007 0.16011 0.16040 0.16165 Eigenvalues --- 0.16225 0.16451 0.18796 0.21093 0.22039 Eigenvalues --- 0.22648 0.22984 0.23111 0.23696 0.23763 Eigenvalues --- 0.23854 0.24270 0.24790 0.24802 0.24980 Eigenvalues --- 0.25062 0.25303 0.25795 0.25919 0.26427 Eigenvalues --- 0.27630 0.28644 0.32155 0.33485 0.34330 Eigenvalues --- 0.34381 0.34825 0.34984 0.35235 0.35330 Eigenvalues --- 0.35369 0.35397 0.35449 0.35577 0.35825 Eigenvalues --- 0.35874 0.36002 0.36335 0.37009 0.40279 Eigenvalues --- 0.40518 0.41085 0.41414 0.42010 0.42504 Eigenvalues --- 0.43232 0.44268 0.44992 0.45678 0.46010 Eigenvalues --- 0.46589 0.46674 0.46849 0.47407 0.48979 Eigenvalues --- 0.49527 0.50873 0.51674 0.52459 0.52773 Eigenvalues --- 0.54008 0.54414 0.55109 0.56096 0.57168 Eigenvalues --- 0.60274 0.65962 1.26988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.88155698D-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: 0.54167 0.45833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002136 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 -0.00000 2.61306 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 -0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A6 2.11196 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 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0.00000 0.07523 D59 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 -0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 -0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08792 0.00000 0.00003 0.00000 0.00003 -3.08789 D80 0.05415 0.00000 0.00003 0.00000 0.00003 0.05418 D81 0.06445 0.00000 0.00003 -0.00000 0.00003 0.06448 D82 -3.07667 0.00000 0.00003 0.00000 0.00003 -3.07664 D83 -3.13877 -0.00000 -0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D85 0.00235 -0.00000 0.00000 -0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 -0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 -0.00000 0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 -0.00000 0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 -0.00000 0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 -0.00000 0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-9.187309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413159 1.487258 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742696 5.923940 5.048035 5 1 0 1.796870 5.734404 4.989638 6 7 0 5.148898 6.094981 1.614905 7 7 0 4.904318 8.154308 2.517143 8 7 0 4.749821 7.200359 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323072 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579151 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061488 6.428831 12.130128 27 6 0 0.705960 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205825 35 1 0 -0.319264 9.997033 1.682660 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599214 4.618043 9.947929 38 1 0 1.181543 5.359942 11.990851 39 1 0 0.549121 6.204889 14.203632 40 1 0 0.635261 10.238396 12.701899 41 1 0 1.270349 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015473 6.929214 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045717 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439248 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607473 4.195884 4.770213 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555886 11.586459 11.712372 11.627775 11 C 7.252361 5.495354 4.847934 4.596917 5.172719 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266695 5.828260 2.986493 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478391 17 C 6.301852 1.345108 4.093970 4.176475 3.809926 18 C 7.039426 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980109 23 C 1.685351 8.356830 6.605692 4.426671 4.360061 24 C 2.559463 8.495999 6.070922 4.893696 4.867577 25 C 3.989952 9.716623 7.075312 6.352774 6.303237 26 C 4.677054 10.781485 8.429561 7.296398 7.211768 27 C 6.055452 11.955314 9.444492 8.636676 8.544947 28 C 6.760643 12.169645 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095256 8.401958 8.359092 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476618 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128195 33 H 4.994110 6.004485 5.570107 2.733116 3.434792 34 H 4.728573 2.553337 4.533217 2.447051 1.973291 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121780 7.673495 5.198258 5.086254 38 H 4.387434 10.811849 8.814649 7.138487 7.038170 39 H 6.741423 12.805466 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228085 9.035345 9.006345 41 H 4.959978 9.332161 5.951851 6.591663 6.598611 42 H 4.929373 6.230372 2.321319 3.301655 4.062582 43 H 3.917984 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633139 12.044130 16 C 4.466330 3.853277 3.562976 5.554149 12.879484 17 C 5.175834 4.475798 4.551806 6.587126 13.653604 18 C 5.878885 4.697022 5.042467 6.827818 13.627437 19 C 5.858569 4.228432 4.604944 6.124828 12.875601 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717623 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601589 6.056179 7.743463 14.279685 36 H 6.272141 4.752648 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707838 38 H 11.132855 10.555505 9.428076 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020542 26 C 11.494253 9.999753 8.124576 7.291090 8.226960 27 C 12.760321 11.322595 9.360009 8.550768 9.422812 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558976 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894571 6.547238 5.672514 6.789787 38 H 11.467282 9.835020 8.168937 7.337272 8.364287 39 H 13.628227 12.107540 10.241306 9.438123 10.353621 40 H 12.455456 11.499239 9.150820 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969518 4.258899 2.988590 22 C 4.475053 5.641379 6.060759 5.465133 4.278793 23 C 6.407973 7.592683 8.190923 7.761127 6.643894 24 C 6.518119 7.594723 7.960625 7.363564 6.287377 25 C 7.821826 8.807579 9.052844 8.396681 7.400252 26 C 8.936846 9.957295 10.296941 9.712494 8.709215 27 C 10.162053 11.118628 11.366817 10.739295 9.793533 28 C 10.404175 11.260077 11.336782 10.614728 9.749949 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998032 9.027802 8.249650 7.355557 31 C 11.763456 12.570720 12.585935 11.845118 11.033472 32 H 4.996511 5.235848 5.486081 5.386821 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263810 8.453481 9.130955 8.773125 7.671968 38 H 8.977385 10.065932 10.544680 10.049586 9.003881 39 H 11.040468 12.020272 12.329396 11.745682 10.789644 40 H 9.890992 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122696 8.858996 9.887607 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108008 5.916497 7.110854 43 H 2.776042 3.502009 5.234151 5.407111 6.721363 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881040 11.436648 10.743297 9.373941 34 H 8.925882 10.206594 10.589880 9.770302 8.426570 35 H 11.126011 12.148551 12.065384 10.938643 9.797696 36 H 6.254017 7.325305 7.312779 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317055 9.466569 9.573206 8.551181 7.264178 43 H 7.733762 8.983267 9.337805 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215710 3.842615 0.000000 35 H 13.269957 6.135915 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963523 10.046331 38 H 4.577036 12.501053 9.261610 8.836092 11.402362 39 H 2.671658 14.634844 11.600101 11.016295 13.111415 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879711 8.942912 7.882150 8.945367 42 H 10.896142 4.584380 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492062 10.401445 8.886599 43 H 3.318042 6.064241 7.698153 9.807359 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661275632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000031 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3292 3190. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000859 0.000000123 0.000000298 2 9 -0.000001373 -0.000001462 0.000000689 3 9 -0.000001278 -0.000000045 -0.000000553 4 8 -0.000000003 -0.000000086 0.000000079 5 1 0.000000020 -0.000000372 0.000000348 6 7 -0.000000960 0.000000162 -0.000000610 7 7 -0.000001317 0.000000162 -0.000000779 8 7 -0.000000797 0.000000309 -0.000000619 9 7 0.000000445 0.000000196 0.000000048 10 7 0.000001920 0.000000577 0.000000381 11 6 -0.000001397 0.000000083 -0.000000766 12 6 -0.000000592 0.000000251 -0.000000490 13 6 -0.000000528 0.000000364 -0.000000610 14 6 -0.000000382 -0.000000009 -0.000000174 15 6 -0.000000889 -0.000000430 -0.000000043 16 6 -0.000000899 -0.000000776 0.000000289 17 6 -0.000001347 -0.000001128 0.000000388 18 6 -0.000001750 -0.000001118 0.000000207 19 6 -0.000001737 -0.000000793 -0.000000127 20 6 -0.000001317 -0.000000431 -0.000000239 21 6 -0.000000183 0.000000067 -0.000000151 22 6 0.000000312 0.000000092 0.000000061 23 6 0.000001244 0.000000200 0.000000387 24 6 0.000000956 0.000000224 0.000000230 25 6 0.000001170 0.000000321 0.000000277 26 6 0.000001695 0.000000385 0.000000474 27 6 0.000001892 0.000000494 0.000000482 28 6 0.000001554 0.000000448 0.000000351 29 6 0.000001026 0.000000347 0.000000174 30 6 0.000000837 0.000000316 0.000000128 31 6 0.000001771 0.000000507 0.000000323 32 1 -0.000001785 0.000000029 -0.000000870 33 1 -0.000000179 0.000000277 -0.000000344 34 1 -0.000000606 -0.000000784 0.000000433 35 1 -0.000002065 -0.000001432 0.000000326 36 1 -0.000000463 0.000000084 -0.000000293 37 1 0.000001654 0.000000250 0.000000559 38 1 0.000001974 0.000000407 0.000000557 39 1 0.000002313 0.000000533 0.000000605 40 1 0.000000765 0.000000351 0.000000037 41 1 0.000000424 0.000000227 -0.000000011 42 1 -0.000000804 0.000000455 -0.000000797 43 1 -0.000000179 0.000000626 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 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 77 DE= -2.50D-11 DEPred=-9.19D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00100 0.00268 0.00380 0.00418 0.00649 Eigenvalues --- 0.01163 0.01512 0.01542 0.01707 0.01798 Eigenvalues --- 0.01836 0.01840 0.01934 0.02063 0.02074 Eigenvalues --- 0.02076 0.02119 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02270 Eigenvalues --- 0.02396 0.02458 0.02470 0.02517 0.02538 Eigenvalues --- 0.02633 0.04194 0.04671 0.04794 0.05457 Eigenvalues --- 0.05542 0.06357 0.06602 0.07126 0.07375 Eigenvalues --- 0.07550 0.08422 0.09373 0.11815 0.12683 Eigenvalues --- 0.15144 0.15687 0.15819 0.15943 0.15969 Eigenvalues --- 0.15999 0.16007 0.16010 0.16036 0.16159 Eigenvalues --- 0.16211 0.16454 0.18805 0.21127 0.22041 Eigenvalues --- 0.22649 0.22997 0.23128 0.23672 0.23724 Eigenvalues --- 0.23854 0.24240 0.24770 0.24806 0.24962 Eigenvalues --- 0.25047 0.25312 0.25788 0.25913 0.26413 Eigenvalues --- 0.27624 0.28631 0.32168 0.33508 0.34318 Eigenvalues --- 0.34424 0.34814 0.34985 0.35234 0.35330 Eigenvalues --- 0.35368 0.35400 0.35449 0.35575 0.35826 Eigenvalues --- 0.35862 0.36003 0.36216 0.36987 0.40260 Eigenvalues --- 0.40471 0.40958 0.41368 0.41977 0.42502 Eigenvalues --- 0.43244 0.44232 0.44966 0.45686 0.45934 Eigenvalues --- 0.46576 0.46673 0.46834 0.47407 0.48939 Eigenvalues --- 0.49493 0.50837 0.51653 0.52401 0.52640 Eigenvalues --- 0.54025 0.54464 0.55101 0.56107 0.57221 Eigenvalues --- 0.60314 0.66039 1.26983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.68972314D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97235405D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001918 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 -0.00000 0.00000 -0.00003 -0.00003 0.06445 D82 -3.07664 -0.00000 0.00000 -0.00003 -0.00003 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.928654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989641 6 7 0 5.148896 6.094992 1.614897 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893852 5.982668 2.904667 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407849 9.498253 2.323079 19 6 0 1.253121 10.183136 3.174633 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705924 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287475 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910863 0.474996 33 1 0 4.805657 5.068017 3.472744 34 1 0 1.178597 6.308523 3.205834 35 1 0 -0.319278 9.997018 1.682669 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947931 38 1 0 1.181483 5.359938 11.990838 39 1 0 0.549058 6.204888 14.203617 40 1 0 0.635314 10.238401 12.701909 41 1 0 1.270406 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659065 5.607468 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627774 11 C 7.252365 5.495360 4.847929 4.596920 5.172720 12 C 5.556667 5.620058 4.973686 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701980 3.619359 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075312 6.352774 6.303236 26 C 4.677055 10.781459 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760643 12.169630 9.299060 9.129058 9.056293 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019040 6.992274 31 C 8.184573 13.476603 10.543410 10.553626 10.473622 32 H 8.297048 5.787349 5.420709 5.614280 6.128197 33 H 4.994115 6.004480 5.570103 2.733114 3.434788 34 H 4.728567 2.553336 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811813 8.814653 7.138488 7.038160 39 H 6.741424 12.805432 10.470921 9.418900 9.309982 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951847 6.591663 6.598620 42 H 4.929376 6.230374 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304214 2.948238 4.633136 12.044124 16 C 4.466330 3.853282 3.562977 5.554143 12.879474 17 C 5.175832 4.475802 4.551807 6.587119 13.653590 18 C 5.878880 4.697024 5.042466 6.827812 13.627424 19 C 5.858563 4.228431 4.604941 6.124824 12.875592 20 C 5.189939 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286652 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282518 4.214527 3.689693 5.763100 13.109404 35 H 6.717986 5.601591 6.056178 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238057 5.729032 5.117692 4.364875 2.800600 19 C 5.067297 5.565226 4.441377 3.859027 2.422322 20 C 4.526781 4.649193 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788729 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999765 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360020 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164559 34 H 4.487372 3.741658 3.832506 2.795766 2.180895 35 H 6.034952 6.692160 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547243 5.672515 6.789783 38 H 11.467296 9.835039 8.168957 7.337275 8.364277 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943109 41 H 10.016141 9.045456 6.721299 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278792 23 C 6.407966 7.592675 8.190915 7.761122 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821818 8.807569 9.052834 8.396674 7.400249 26 C 8.936830 9.957274 10.296922 9.712482 8.709208 27 C 10.162037 11.118608 11.366797 10.739282 9.793526 28 C 10.404166 11.260065 11.336770 10.614720 9.749944 29 C 9.470539 10.263771 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763447 12.570707 12.585922 11.845109 11.033466 32 H 4.996516 5.235852 5.486081 5.386817 5.083806 33 H 4.296603 5.442748 6.347396 6.234888 5.235001 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773120 7.671966 38 H 8.977364 10.065904 10.544653 10.049570 9.003873 39 H 11.040448 12.020245 12.329370 11.745665 10.789635 40 H 9.890995 10.587157 10.407674 9.547447 8.813573 41 H 7.487255 8.272012 8.187394 7.333487 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217559 6.558841 7.926750 35 H 6.001076 7.048097 9.122688 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436655 10.743298 9.373941 34 H 8.925865 10.206577 10.589870 9.770301 8.426570 35 H 11.125988 12.148528 12.065370 10.938641 9.797696 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317068 9.466580 9.573209 8.551175 7.264172 43 H 7.733782 8.983285 9.337813 8.524617 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975957 5.215718 3.842612 0.000000 35 H 13.269942 6.135915 7.332420 4.262470 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046323 38 H 4.577035 12.501066 9.261630 8.836069 11.402330 39 H 2.671658 14.634854 11.600119 11.016273 13.111384 40 H 2.674216 13.300085 11.371110 10.291479 11.063144 41 H 4.594840 10.879702 8.942905 7.882158 8.945381 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712070 5.131587 2.761814 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698183 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662690614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000027 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2619 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000855 0.000000158 0.000000304 2 9 -0.000001390 -0.000001476 0.000000664 3 9 -0.000001330 -0.000000100 -0.000000620 4 8 0.000000057 -0.000000062 0.000000051 5 1 -0.000000025 -0.000000365 0.000000349 6 7 -0.000000891 0.000000127 -0.000000585 7 7 -0.000001357 0.000000178 -0.000000815 8 7 -0.000000709 0.000000230 -0.000000638 9 7 0.000000449 0.000000149 0.000000061 10 7 0.000001935 0.000000572 0.000000367 11 6 -0.000001420 0.000000135 -0.000000777 12 6 -0.000000677 0.000000266 -0.000000451 13 6 -0.000000554 0.000000373 -0.000000543 14 6 -0.000000440 -0.000000019 -0.000000169 15 6 -0.000000818 -0.000000466 0.000000028 16 6 -0.000000925 -0.000000770 0.000000260 17 6 -0.000001332 -0.000001063 0.000000407 18 6 -0.000001732 -0.000001204 0.000000168 19 6 -0.000001763 -0.000000755 -0.000000124 20 6 -0.000001246 -0.000000369 -0.000000137 21 6 -0.000000184 0.000000046 -0.000000171 22 6 0.000000330 0.000000112 0.000000046 23 6 0.000001237 0.000000217 0.000000383 24 6 0.000000925 0.000000251 0.000000293 25 6 0.000001186 0.000000320 0.000000249 26 6 0.000001714 0.000000418 0.000000423 27 6 0.000001913 0.000000500 0.000000467 28 6 0.000001576 0.000000436 0.000000288 29 6 0.000001008 0.000000347 0.000000181 30 6 0.000000837 0.000000248 0.000000106 31 6 0.000001727 0.000000545 0.000000421 32 1 -0.000001775 0.000000028 -0.000000897 33 1 -0.000000179 0.000000293 -0.000000356 34 1 -0.000000616 -0.000000807 0.000000425 35 1 -0.000002087 -0.000001420 0.000000328 36 1 -0.000000468 0.000000082 -0.000000285 37 1 0.000001655 0.000000248 0.000000564 38 1 0.000001991 0.000000398 0.000000550 39 1 0.000002319 0.000000526 0.000000629 40 1 0.000000753 0.000000355 0.000000043 41 1 0.000000414 0.000000235 -0.000000021 42 1 -0.000000784 0.000000472 -0.000000802 43 1 -0.000000175 0.000000612 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000018 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 78 DE= 1.59D-11 DEPred=-1.93D-12 R=-8.25D+00 Trust test=-8.25D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00390 0.00423 0.00668 Eigenvalues --- 0.01165 0.01515 0.01540 0.01707 0.01796 Eigenvalues --- 0.01827 0.01839 0.01953 0.02066 0.02073 Eigenvalues --- 0.02077 0.02110 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02271 Eigenvalues --- 0.02391 0.02453 0.02466 0.02516 0.02544 Eigenvalues --- 0.02642 0.04199 0.04686 0.04797 0.05471 Eigenvalues --- 0.05547 0.06381 0.06607 0.07087 0.07372 Eigenvalues --- 0.07558 0.08420 0.09378 0.11768 0.12676 Eigenvalues --- 0.15106 0.15699 0.15820 0.15940 0.15974 Eigenvalues --- 0.15999 0.16007 0.16010 0.16039 0.16163 Eigenvalues --- 0.16218 0.16442 0.18790 0.21133 0.22040 Eigenvalues --- 0.22649 0.22988 0.23112 0.23691 0.23746 Eigenvalues --- 0.23857 0.24260 0.24786 0.24805 0.24976 Eigenvalues --- 0.25056 0.25304 0.25792 0.25917 0.26426 Eigenvalues --- 0.27625 0.28640 0.32151 0.33483 0.34320 Eigenvalues --- 0.34388 0.34817 0.34985 0.35235 0.35331 Eigenvalues --- 0.35369 0.35399 0.35450 0.35577 0.35826 Eigenvalues --- 0.35872 0.36002 0.36283 0.36995 0.40278 Eigenvalues --- 0.40517 0.41022 0.41438 0.41988 0.42503 Eigenvalues --- 0.43224 0.44257 0.44989 0.45680 0.45996 Eigenvalues --- 0.46599 0.46676 0.46850 0.47412 0.48965 Eigenvalues --- 0.49517 0.50855 0.51680 0.52438 0.52710 Eigenvalues --- 0.54020 0.54423 0.55139 0.56060 0.57172 Eigenvalues --- 0.60274 0.65929 1.26986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.54552853D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.02010458D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002949 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 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0.00004 0.00004 0.06450 D82 -3.07667 0.00000 0.00000 0.00004 0.00004 -3.07662 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.129319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198779 5.352531 7.722977 2 9 0 -0.353016 7.413167 1.487247 3 9 0 2.966463 10.152439 4.811433 4 8 0 2.742689 5.923941 5.048033 5 1 0 1.796862 5.734407 4.989636 6 7 0 5.148900 6.094974 1.614911 7 7 0 4.904319 8.154303 2.517146 8 7 0 4.749820 7.200356 3.460388 9 7 0 1.889744 7.722706 8.747284 10 7 0 -0.115157 9.158091 15.936222 11 6 0 5.141989 7.441102 1.432343 12 6 0 4.893849 5.982655 2.904679 13 6 0 4.426359 7.547103 4.820150 14 6 0 2.929922 7.315457 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391232 3.246302 17 6 0 0.432558 8.101839 2.334549 18 6 0 0.407866 9.498271 2.323065 19 6 0 1.253134 10.183148 3.174626 20 6 0 2.054954 9.486349 4.035990 21 6 0 2.579145 7.838790 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759240 5.500523 9.343258 24 6 0 1.640887 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061506 6.428831 12.130132 27 6 0 0.705979 6.897849 13.384429 28 6 0 0.550903 8.274386 13.592692 29 6 0 0.755639 9.173219 12.537141 30 6 0 1.110413 8.693788 11.287467 31 6 0 0.183581 8.762083 14.885459 32 1 0 5.323334 7.910842 0.475005 33 1 0 4.805650 5.068005 3.472758 34 1 0 1.178596 6.308536 3.205818 35 1 0 -0.319255 9.997040 1.682651 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599208 4.618043 9.947928 38 1 0 1.181574 5.359943 11.990858 39 1 0 0.549154 6.204889 14.203641 40 1 0 0.635235 10.238392 12.701896 41 1 0 1.270320 9.380669 10.464045 42 1 0 4.681291 8.595158 4.962325 43 1 0 5.015467 6.929212 5.502411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823702 5.659064 5.607477 4.195883 4.770214 7 N 6.501580 5.408284 3.607157 4.006563 4.650311 8 N 5.300182 5.475171 3.704116 2.859795 3.634221 9 N 2.600468 7.604861 4.749089 4.200895 4.252279 10 N 9.343125 14.555899 11.586460 11.712372 11.627776 11 C 7.252358 5.495351 4.847938 4.596916 5.172719 12 C 5.556659 5.620060 4.973693 3.037253 3.741658 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464192 2.521484 16 C 5.019727 2.345564 3.633169 2.789978 2.478392 17 C 6.301856 1.345108 4.093970 4.176474 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835411 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632858 4.186568 2.862903 2.980109 23 C 1.685351 8.356838 6.605691 4.426671 4.360063 24 C 2.559463 8.496007 6.070922 4.893696 4.867579 25 C 3.989952 9.716633 7.075312 6.352773 6.303238 26 C 4.677053 10.781502 8.429560 7.296397 7.211773 27 C 6.055452 11.955331 9.444491 8.636676 8.544950 28 C 6.760642 12.169657 9.299060 9.129058 9.056295 29 C 6.313199 11.243978 8.095257 8.401958 8.359091 30 C 5.005410 9.991292 6.892867 7.019039 6.992269 31 C 8.184572 13.476631 10.543412 10.553626 10.473625 32 H 8.297041 5.787336 5.420720 5.614276 6.128194 33 H 4.994106 6.004487 5.570110 2.733117 3.434795 34 H 4.728578 2.553337 4.533217 2.447051 1.973293 35 H 8.024805 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091734 2.206358 3.374690 3.655265 37 H 2.418546 9.121788 7.673494 5.198258 5.086256 38 H 4.387433 10.811870 8.814647 7.138486 7.038176 39 H 6.741422 12.805487 10.470917 9.418900 9.309995 40 H 7.148842 11.607191 8.228087 9.035345 9.006343 41 H 4.959978 9.332158 5.951853 6.591663 6.598608 42 H 4.929371 6.230370 2.321320 3.301655 4.062582 43 H 3.917980 6.721336 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317634 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633142 12.044134 16 C 4.466330 3.853274 3.562975 5.554154 12.879492 17 C 5.175835 4.475794 4.551805 6.587132 13.653614 18 C 5.878887 4.697021 5.042467 6.827824 13.627447 19 C 5.858573 4.228433 4.604946 6.124831 12.875608 20 C 5.189947 3.492866 3.580417 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814775 2.304412 7.769063 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291815 9.329585 8.367543 2.436251 5.384959 26 C 11.286635 10.495426 9.453220 3.715340 4.829049 27 C 12.605781 11.717618 10.720576 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213455 3.508884 30 C 10.799146 9.570961 8.760068 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010035 34 H 4.282512 4.214515 3.689687 5.763111 13.109422 35 H 6.717993 5.601588 6.056179 7.743469 14.279698 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868225 7.660475 3.341390 7.707836 38 H 11.132845 10.555496 9.428065 4.074915 5.627907 39 H 13.403204 12.623067 11.578170 5.820033 3.487771 40 H 12.667372 11.238222 10.562431 4.851951 3.491562 41 H 10.205212 8.824008 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978242 3.228778 2.077004 4.574820 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341056 3.969518 3.594573 2.565990 1.398191 17 C 4.840381 4.971831 4.736706 3.836324 2.398410 18 C 5.238058 5.729038 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526787 4.649200 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635648 4.726992 5.827997 24 C 9.022444 7.606578 5.685373 4.788728 5.745951 25 C 10.386092 9.031818 7.004752 6.157928 7.020546 26 C 11.494248 9.999746 8.124568 7.291089 8.226965 27 C 12.760316 11.322588 9.360002 8.550768 9.422818 28 C 13.024842 11.762093 9.617983 8.834738 9.577038 29 C 12.064693 10.958504 8.698873 7.932127 8.569139 30 C 10.721301 9.588314 7.357757 6.558977 7.239128 31 C 14.398511 13.170077 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487361 3.741656 3.832503 2.795765 2.180895 35 H 6.034953 6.692167 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665968 37 H 9.645525 7.894567 6.547235 5.672515 6.789790 38 H 11.467273 9.835009 8.168926 7.337270 8.364293 39 H 13.628221 12.107530 10.241297 9.438122 10.353627 40 H 12.455460 11.499241 9.150824 8.426984 8.943109 41 H 10.016156 9.045467 6.721317 5.948175 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969519 4.258900 2.988590 22 C 4.475057 5.641383 6.060763 5.465135 4.278794 23 C 6.407979 7.592690 8.190929 7.761130 6.643896 24 C 6.518125 7.594730 7.960631 7.363568 6.287379 25 C 7.821833 8.807588 9.052851 8.396686 7.400255 26 C 8.936856 9.957308 10.296954 9.712502 8.709219 27 C 10.162063 11.118642 11.366830 10.739303 9.793537 28 C 10.404182 11.260087 11.336791 10.614734 9.749952 29 C 9.470544 10.263777 10.225162 9.429959 8.605570 30 C 8.146455 8.998035 9.027805 8.249652 7.355558 31 C 11.763464 12.570730 12.585945 11.845124 11.033475 32 H 4.996508 5.235845 5.486081 5.386823 5.083812 33 H 4.296609 5.442756 6.347405 6.234897 5.235009 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840360 3.892216 2.682865 37 H 7.263815 8.453488 9.130961 8.773128 7.671970 38 H 8.977398 10.065949 10.544695 10.049595 9.003885 39 H 11.040481 12.020289 12.329412 11.745692 10.789649 40 H 9.890993 10.587153 10.407670 9.547445 8.813574 41 H 7.487246 8.271998 8.187381 7.333478 6.476628 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675840 34 H 3.870696 4.582678 6.217573 6.558855 7.926766 35 H 6.001079 7.048106 9.122703 8.859004 9.887616 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776041 3.502006 5.234145 5.407105 6.721356 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747703 13.963594 12.959651 11.630608 33 H 9.529984 10.881032 11.436643 10.743296 9.373940 34 H 8.925893 10.206605 10.589888 9.770307 8.426573 35 H 11.126027 12.148567 12.065396 10.938648 9.797699 36 H 6.254016 7.325304 7.312780 6.220072 4.921224 37 H 2.886189 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317047 9.466562 9.573204 8.551183 7.264181 43 H 7.733750 8.983256 9.337798 8.524619 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975974 5.215705 3.842615 0.000000 35 H 13.269970 6.135914 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818838 37 H 6.599717 10.698033 7.239584 6.963529 10.046338 38 H 4.577036 12.501045 9.261597 8.836106 11.402381 39 H 2.671658 14.634839 11.600091 11.016308 13.111434 40 H 2.674216 13.300099 11.371115 10.291477 11.063139 41 H 4.594840 10.879717 8.942914 7.882149 8.945364 42 H 10.896139 4.584381 3.830807 4.536831 6.142230 43 H 10.712056 5.131587 2.761811 4.514549 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492050 10.401435 8.886605 43 H 3.318041 6.064236 7.698135 9.807344 9.053712 41 42 43 41 H 0.000000 42 H 6.520788 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660144035 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2159 1860. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2525 1382. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000851 0.000000089 0.000000298 2 9 -0.000001362 -0.000001463 0.000000693 3 9 -0.000001264 -0.000000029 -0.000000508 4 8 -0.000000071 -0.000000108 0.000000077 5 1 0.000000083 -0.000000367 0.000000358 6 7 -0.000001056 0.000000132 -0.000000595 7 7 -0.000001272 0.000000200 -0.000000790 8 7 -0.000000894 0.000000296 -0.000000641 9 7 0.000000444 0.000000189 0.000000029 10 7 0.000001907 0.000000585 0.000000405 11 6 -0.000001364 0.000000105 -0.000000742 12 6 -0.000000473 0.000000223 -0.000000516 13 6 -0.000000555 0.000000347 -0.000000611 14 6 -0.000000331 -0.000000004 -0.000000158 15 6 -0.000000912 -0.000000402 -0.000000045 16 6 -0.000000887 -0.000000773 0.000000290 17 6 -0.000001365 -0.000001173 0.000000366 18 6 -0.000001774 -0.000001072 0.000000244 19 6 -0.000001697 -0.000000783 -0.000000100 20 6 -0.000001338 -0.000000465 -0.000000340 21 6 -0.000000190 0.000000071 -0.000000162 22 6 0.000000295 0.000000106 0.000000095 23 6 0.000001265 0.000000227 0.000000374 24 6 0.000000975 0.000000211 0.000000234 25 6 0.000001153 0.000000313 0.000000281 26 6 0.000001706 0.000000375 0.000000448 27 6 0.000001882 0.000000442 0.000000500 28 6 0.000001549 0.000000452 0.000000358 29 6 0.000001037 0.000000389 0.000000140 30 6 0.000000835 0.000000310 0.000000129 31 6 0.000001786 0.000000503 0.000000316 32 1 -0.000001793 0.000000029 -0.000000858 33 1 -0.000000178 0.000000292 -0.000000341 34 1 -0.000000601 -0.000000779 0.000000452 35 1 -0.000002057 -0.000001442 0.000000321 36 1 -0.000000460 0.000000089 -0.000000302 37 1 0.000001652 0.000000253 0.000000539 38 1 0.000001961 0.000000429 0.000000581 39 1 0.000002313 0.000000538 0.000000601 40 1 0.000000767 0.000000348 0.000000037 41 1 0.000000424 0.000000226 -0.000000001 42 1 -0.000000809 0.000000448 -0.000000801 43 1 -0.000000181 0.000000643 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 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 0.000000018 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 79 DE= 3.23D-11 DEPred=-4.13D-12 R=-7.82D+00 Trust test=-7.82D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00105 0.00273 0.00377 0.00418 0.00655 Eigenvalues --- 0.01164 0.01510 0.01540 0.01707 0.01797 Eigenvalues --- 0.01832 0.01838 0.01939 0.02064 0.02074 Eigenvalues --- 0.02076 0.02116 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02269 Eigenvalues --- 0.02396 0.02456 0.02471 0.02517 0.02542 Eigenvalues --- 0.02634 0.04190 0.04668 0.04794 0.05460 Eigenvalues --- 0.05541 0.06364 0.06603 0.07127 0.07374 Eigenvalues --- 0.07554 0.08421 0.09372 0.11783 0.12683 Eigenvalues --- 0.15142 0.15683 0.15822 0.15942 0.15969 Eigenvalues --- 0.15999 0.16007 0.16010 0.16035 0.16157 Eigenvalues --- 0.16208 0.16445 0.18788 0.21134 0.22041 Eigenvalues --- 0.22650 0.22997 0.23119 0.23664 0.23710 Eigenvalues --- 0.23859 0.24238 0.24770 0.24811 0.24964 Eigenvalues --- 0.25047 0.25313 0.25791 0.25911 0.26408 Eigenvalues --- 0.27625 0.28631 0.32150 0.33476 0.34305 Eigenvalues --- 0.34411 0.34811 0.34986 0.35233 0.35331 Eigenvalues --- 0.35369 0.35400 0.35449 0.35577 0.35826 Eigenvalues --- 0.35865 0.36002 0.36187 0.36979 0.40277 Eigenvalues --- 0.40486 0.40974 0.41394 0.41987 0.42503 Eigenvalues --- 0.43230 0.44207 0.44954 0.45685 0.45927 Eigenvalues --- 0.46588 0.46675 0.46841 0.47400 0.48944 Eigenvalues --- 0.49495 0.50838 0.51664 0.52409 0.52632 Eigenvalues --- 0.54030 0.54448 0.55109 0.56060 0.57204 Eigenvalues --- 0.60299 0.65941 1.26974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.85089329D-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= 1.05054593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002944 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00004 -0.00004 -3.08792 D80 0.05419 -0.00000 0.00000 -0.00004 -0.00004 0.05415 D81 0.06450 -0.00000 0.00000 -0.00004 -0.00004 0.06445 D82 -3.07662 -0.00000 0.00000 -0.00004 -0.00004 -3.07666 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.947412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989642 6 7 0 5.148895 6.094992 1.614897 7 7 0 4.904316 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115174 9.158099 15.936213 11 6 0 5.141983 7.441121 1.432334 12 6 0 4.893851 5.982668 2.904666 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391219 3.246316 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407850 9.498253 2.323079 19 6 0 1.253122 10.183136 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214461 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705924 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910863 0.474997 33 1 0 4.805655 5.068017 3.472743 34 1 0 1.178596 6.308523 3.205835 35 1 0 -0.319277 9.997018 1.682668 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181483 5.359938 11.990838 39 1 0 0.549058 6.204888 14.203617 40 1 0 0.635314 10.238401 12.701909 41 1 0 1.270405 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823710 5.659064 5.607467 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006568 4.650314 8 N 5.300189 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627773 11 C 7.252365 5.495360 4.847928 4.596920 5.172721 12 C 5.556667 5.620057 4.973685 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075313 6.352774 6.303235 26 C 4.677055 10.781459 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760644 12.169630 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476602 10.543411 10.553626 10.473622 32 H 8.297049 5.787350 5.420709 5.614281 6.128197 33 H 4.994115 6.004478 5.570102 2.733113 3.434787 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811813 8.814653 7.138488 7.038160 39 H 6.741424 12.805431 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951848 6.591663 6.598620 42 H 4.929375 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369193 15 C 4.484232 3.304214 2.948238 4.633136 12.044124 16 C 4.466329 3.853283 3.562977 5.554143 12.879474 17 C 5.175831 4.475803 4.551806 6.587119 13.653590 18 C 5.878879 4.697024 5.042465 6.827813 13.627424 19 C 5.858562 4.228430 4.604940 6.124825 12.875593 20 C 5.189938 3.492863 3.580411 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282517 4.214528 3.689692 5.763099 13.109403 35 H 6.717984 5.601590 6.056177 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428094 4.074917 5.627906 39 H 13.403225 12.623086 11.578193 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770040 2.560717 1.564291 0.000000 16 C 4.341062 3.969516 3.594575 2.565990 1.398191 17 C 4.840386 4.971826 4.736708 3.836324 2.398409 18 C 5.238056 5.729030 5.117692 4.364875 2.800600 19 C 5.067296 5.565224 4.441377 3.859027 2.422322 20 C 4.526780 4.649192 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999766 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360020 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487373 3.741658 3.832506 2.795766 2.180895 35 H 6.034951 6.692159 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467297 9.835039 8.168957 7.337275 8.364278 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943109 41 H 10.016141 9.045456 6.721299 5.948171 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960617 7.363560 6.287375 25 C 7.821818 8.807569 9.052834 8.396675 7.400249 26 C 8.936830 9.957274 10.296922 9.712482 8.709209 27 C 10.162037 11.118608 11.366798 10.739283 9.793527 28 C 10.404165 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263771 10.225156 9.429955 8.605567 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996517 5.235852 5.486081 5.386816 5.083806 33 H 4.296602 5.442746 6.347394 6.234886 5.235000 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065904 10.544654 10.049570 9.003873 39 H 11.040448 12.020246 12.329371 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547447 8.813573 41 H 7.487254 8.272012 8.187395 7.333487 6.476632 42 H 4.065054 5.019992 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217558 6.558841 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530007 10.881053 11.436656 10.743298 9.373941 34 H 8.925865 10.206577 10.589870 9.770300 8.426569 35 H 11.125989 12.148529 12.065371 10.938642 9.797697 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317068 9.466580 9.573210 8.551176 7.264172 43 H 7.733782 8.983285 9.337813 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975956 5.215719 3.842610 0.000000 35 H 13.269943 6.135914 7.332417 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046323 38 H 4.577035 12.501067 9.261630 8.836069 11.402331 39 H 2.671658 14.634855 11.600119 11.016273 13.111385 40 H 2.674216 13.300084 11.371110 10.291478 11.063145 41 H 4.594840 10.879702 8.942905 7.882157 8.945381 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712070 5.131586 2.761815 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698183 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662786116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2905 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3030 2923. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000852 0.000000173 0.000000323 2 9 -0.000001393 -0.000001479 0.000000654 3 9 -0.000001342 -0.000000118 -0.000000644 4 8 0.000000091 -0.000000056 0.000000047 5 1 -0.000000053 -0.000000363 0.000000347 6 7 -0.000000855 0.000000140 -0.000000606 7 7 -0.000001374 0.000000158 -0.000000831 8 7 -0.000000671 0.000000218 -0.000000626 9 7 0.000000457 0.000000150 0.000000046 10 7 0.000001944 0.000000566 0.000000352 11 6 -0.000001431 0.000000139 -0.000000784 12 6 -0.000000716 0.000000292 -0.000000432 13 6 -0.000000566 0.000000370 -0.000000525 14 6 -0.000000467 0.000000004 -0.000000185 15 6 -0.000000789 -0.000000516 0.000000057 16 6 -0.000000929 -0.000000758 0.000000251 17 6 -0.000001327 -0.000001033 0.000000418 18 6 -0.000001717 -0.000001236 0.000000154 19 6 -0.000001789 -0.000000748 -0.000000135 20 6 -0.000001227 -0.000000339 -0.000000097 21 6 -0.000000182 0.000000040 -0.000000186 22 6 0.000000333 0.000000114 0.000000056 23 6 0.000001234 0.000000212 0.000000365 24 6 0.000000902 0.000000249 0.000000323 25 6 0.000001197 0.000000331 0.000000243 26 6 0.000001717 0.000000428 0.000000412 27 6 0.000001916 0.000000525 0.000000469 28 6 0.000001584 0.000000421 0.000000268 29 6 0.000001000 0.000000339 0.000000198 30 6 0.000000842 0.000000227 0.000000095 31 6 0.000001711 0.000000557 0.000000449 32 1 -0.000001771 0.000000025 -0.000000904 33 1 -0.000000182 0.000000284 -0.000000349 34 1 -0.000000623 -0.000000810 0.000000422 35 1 -0.000002094 -0.000001418 0.000000333 36 1 -0.000000470 0.000000084 -0.000000280 37 1 0.000001658 0.000000241 0.000000573 38 1 0.000001995 0.000000385 0.000000542 39 1 0.000002319 0.000000526 0.000000632 40 1 0.000000751 0.000000356 0.000000044 41 1 0.000000412 0.000000238 -0.000000024 42 1 -0.000000774 0.000000477 -0.000000801 43 1 -0.000000169 0.000000604 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000816 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 0.000000026 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 80 DE= -1.96D-11 DEPred=-4.95D-12 R= 3.95D+00 Trust test= 3.95D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00391 0.00424 0.00672 Eigenvalues --- 0.01164 0.01514 0.01539 0.01706 0.01796 Eigenvalues --- 0.01822 0.01839 0.01954 0.02067 0.02074 Eigenvalues --- 0.02077 0.02110 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02269 Eigenvalues --- 0.02390 0.02454 0.02467 0.02515 0.02545 Eigenvalues --- 0.02642 0.04196 0.04689 0.04799 0.05476 Eigenvalues --- 0.05548 0.06384 0.06608 0.07091 0.07373 Eigenvalues --- 0.07561 0.08420 0.09381 0.11758 0.12675 Eigenvalues --- 0.15105 0.15699 0.15823 0.15942 0.15975 Eigenvalues --- 0.15999 0.16007 0.16010 0.16040 0.16162 Eigenvalues --- 0.16220 0.16450 0.18803 0.21116 0.22040 Eigenvalues --- 0.22649 0.22989 0.23114 0.23692 0.23753 Eigenvalues --- 0.23856 0.24269 0.24786 0.24810 0.24978 Eigenvalues --- 0.25060 0.25309 0.25794 0.25918 0.26421 Eigenvalues --- 0.27634 0.28646 0.32156 0.33484 0.34324 Eigenvalues --- 0.34392 0.34818 0.34986 0.35235 0.35331 Eigenvalues --- 0.35369 0.35398 0.35449 0.35578 0.35827 Eigenvalues --- 0.35874 0.36003 0.36296 0.36994 0.40304 Eigenvalues --- 0.40518 0.41050 0.41432 0.42007 0.42504 Eigenvalues --- 0.43231 0.44260 0.44992 0.45681 0.46012 Eigenvalues --- 0.46601 0.46677 0.46855 0.47420 0.48995 Eigenvalues --- 0.49517 0.50873 0.51678 0.52453 0.52729 Eigenvalues --- 0.54029 0.54422 0.55131 0.56031 0.57180 Eigenvalues --- 0.60281 0.65954 1.26982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.73528231D-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= 8.97020126D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003814 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08792 0.00000 0.00000 0.00005 0.00005 -3.08786 D80 0.05415 0.00000 0.00000 0.00005 0.00005 0.05420 D81 0.06445 0.00000 0.00000 0.00006 0.00006 0.06451 D82 -3.07666 0.00000 0.00000 0.00006 0.00006 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.928909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198774 5.352531 7.722976 2 9 0 -0.353011 7.413173 1.487239 3 9 0 2.966464 10.152439 4.811434 4 8 0 2.742682 5.923942 5.048033 5 1 0 1.796856 5.734409 4.989634 6 7 0 5.148900 6.094970 1.614914 7 7 0 4.904321 8.154300 2.517149 8 7 0 4.749818 7.200353 3.460391 9 7 0 1.889742 7.722707 8.747284 10 7 0 -0.115151 9.158089 15.936225 11 6 0 5.141992 7.441098 1.432346 12 6 0 4.893847 5.982651 2.904682 13 6 0 4.426356 7.547101 4.820152 14 6 0 2.929919 7.315457 5.138502 15 6 0 2.021644 8.094503 4.130966 16 6 0 1.198409 7.391235 3.246298 17 6 0 0.432562 8.101843 2.334543 18 6 0 0.407872 9.498275 2.323060 19 6 0 1.253138 10.183151 3.174623 20 6 0 2.054956 9.486351 4.035989 21 6 0 2.579141 7.838790 6.473702 22 6 0 2.214443 7.117886 7.595908 23 6 0 1.759236 5.500524 9.343258 24 6 0 1.640885 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061521 6.428832 12.130136 27 6 0 0.705995 6.897849 13.384433 28 6 0 0.550905 8.274385 13.592694 29 6 0 0.755627 9.173217 12.537139 30 6 0 1.110399 8.693787 11.287465 31 6 0 0.183585 8.762081 14.885461 32 1 0 5.323339 7.910837 0.475008 33 1 0 4.805645 5.068002 3.472761 34 1 0 1.178596 6.308539 3.205813 35 1 0 -0.319246 9.997046 1.682644 36 1 0 2.596124 8.916411 6.601153 37 1 0 1.599203 4.618044 9.947928 38 1 0 1.181601 5.359945 11.990864 39 1 0 0.549182 6.204890 14.203648 40 1 0 0.635212 10.238390 12.701892 41 1 0 1.270295 9.380667 10.464040 42 1 0 4.681290 8.595155 4.962327 43 1 0 5.015462 6.929209 5.502414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823700 5.659062 5.607479 4.195883 4.770214 7 N 6.501579 5.408282 3.607159 4.006563 4.650311 8 N 5.300180 5.475170 3.704118 2.859795 3.634222 9 N 2.600469 7.604866 4.749089 4.200895 4.252280 10 N 9.343124 14.555909 11.586460 11.712372 11.627777 11 C 7.252356 5.495348 4.847940 4.596916 5.172719 12 C 5.556656 5.620058 4.973695 3.037253 3.741658 13 C 4.266690 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464192 2.521484 16 C 5.019730 2.345564 3.633169 2.789978 2.478393 17 C 6.301859 1.345108 4.093970 4.176474 3.809928 18 C 7.039433 2.371748 3.628544 5.064847 4.817321 19 C 6.701987 3.619359 2.369721 4.885619 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800300 2.875088 2.392890 2.691254 22 C 1.769991 6.632861 4.186567 2.862903 2.980110 23 C 1.685351 8.356844 6.605691 4.426670 4.360064 24 C 2.559463 8.496014 6.070921 4.893695 4.867579 25 C 3.989951 9.716641 7.075311 6.352773 6.303239 26 C 4.677053 10.781515 8.429559 7.296397 7.211776 27 C 6.055451 11.955345 9.444490 8.636676 8.544953 28 C 6.760642 12.169666 9.299061 9.129058 9.056296 29 C 6.313199 11.243981 8.095258 8.401958 8.359090 30 C 5.005410 9.991294 6.892868 7.019039 6.992268 31 C 8.184571 13.476640 10.543412 10.553626 10.473626 32 H 8.297040 5.787333 5.420722 5.614276 6.128195 33 H 4.994103 6.004486 5.570111 2.733117 3.434795 34 H 4.728581 2.553337 4.533217 2.447050 1.973294 35 H 8.024809 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091735 2.206357 3.374690 3.655264 37 H 2.418547 9.121795 7.673494 5.198258 5.086258 38 H 4.387433 10.811888 8.814645 7.138486 7.038181 39 H 6.741422 12.805504 10.470916 9.418899 9.309999 40 H 7.148842 11.607190 8.228089 9.035345 9.006341 41 H 4.959978 9.332155 5.951855 6.591662 6.598605 42 H 4.929369 6.230369 2.321321 3.301655 4.062582 43 H 3.917977 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934590 6.033584 0.000000 10 N 15.562547 14.362253 13.533185 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522503 12 C 1.319534 2.205980 1.346236 6.796207 14.317632 13 C 3.592256 2.429190 1.440074 4.678420 12.115596 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633144 12.044138 16 C 4.466329 3.853272 3.562973 5.554157 12.879498 17 C 5.175833 4.475793 4.551804 6.587136 13.653622 18 C 5.878886 4.697020 5.042467 6.827828 13.627456 19 C 5.858573 4.228433 4.604946 6.124835 12.875615 20 C 5.189948 3.492867 3.580417 5.033293 12.100940 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851540 1.340486 8.896646 23 C 8.459934 7.970562 6.814773 2.304412 7.769062 24 C 8.869256 8.021122 7.003897 1.338563 6.855551 25 C 10.291813 9.329584 8.367541 2.436251 5.384959 26 C 11.286631 10.495422 9.453215 3.715340 4.829049 27 C 12.605777 11.717614 10.720571 4.856419 3.506366 28 C 13.013785 11.901023 11.020344 5.057156 2.591660 29 C 12.168462 10.892661 10.111040 4.213455 3.508884 30 C 10.799147 9.570963 8.760069 2.828939 4.829960 31 C 14.417880 13.252543 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585631 14.010031 34 H 4.282510 4.214513 3.689685 5.763115 13.109428 35 H 6.717991 5.601586 6.056178 7.743474 14.279709 36 H 6.272142 4.752649 4.177038 2.555344 9.723836 37 H 9.177188 8.868224 7.660473 3.341390 7.707835 38 H 11.132838 10.555489 9.428057 4.074914 5.627907 39 H 13.403197 12.623062 11.578163 5.820032 3.487771 40 H 12.667375 11.238226 10.562434 4.851952 3.491562 41 H 10.205215 8.824013 8.118618 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989544 43 H 3.978242 3.228778 2.077004 4.574817 11.838730 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341054 3.969517 3.594572 2.565990 1.398191 17 C 4.840379 4.971830 4.736706 3.836324 2.398410 18 C 5.238057 5.729037 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421695 22 C 6.831142 5.520468 3.575138 2.567058 3.605105 23 C 8.819943 7.177290 5.635645 4.726992 5.827999 24 C 9.022443 7.606575 5.685371 4.788728 5.745953 25 C 10.386090 9.031815 7.004749 6.157928 7.020549 26 C 11.494244 9.999740 8.124562 7.291088 8.226969 27 C 12.760312 11.322582 9.359996 8.550767 9.422822 28 C 13.024841 11.762090 9.617981 8.834738 9.577041 29 C 12.064695 10.958504 8.698874 7.932128 8.569141 30 C 10.721303 9.588315 7.357758 6.558978 7.239129 31 C 14.398510 13.170075 10.990348 10.229286 10.930842 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368100 4.164565 34 H 4.487358 3.741654 3.832502 2.795765 2.180895 35 H 6.034952 6.692166 6.194105 5.448940 3.885063 36 H 5.947651 5.248845 2.897710 2.194042 2.665968 37 H 9.645523 7.894564 6.547233 5.672514 6.789792 38 H 11.467267 9.835001 8.168917 7.337269 8.364298 39 H 13.628215 12.107523 10.241289 9.438121 10.353632 40 H 12.455463 11.499244 9.150827 8.426986 8.943110 41 H 10.016160 9.045470 6.721322 5.948176 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969521 4.258901 2.988591 22 C 4.475060 5.641386 6.060766 5.465137 4.278795 23 C 6.407983 7.592695 8.190933 7.761134 6.643898 24 C 6.518129 7.594735 7.960637 7.363572 6.287381 25 C 7.821838 8.807594 9.052858 8.396690 7.400257 26 C 8.936864 9.957319 10.296965 9.712510 8.709223 27 C 10.162072 11.118653 11.366842 10.739311 9.793542 28 C 10.404188 11.260095 11.336799 10.614740 9.749956 29 C 9.470547 10.263780 10.225166 9.429963 8.605572 30 C 8.146457 8.998037 9.027808 8.249654 7.355560 31 C 11.763470 12.570738 12.585954 11.845131 11.033479 32 H 4.996506 5.235843 5.486080 5.386823 5.083813 33 H 4.296609 5.442755 6.347404 6.234897 5.235010 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840361 3.892217 2.682865 37 H 7.263820 8.453493 9.130966 8.773132 7.671972 38 H 8.977409 10.065963 10.544709 10.049604 9.003890 39 H 11.040491 12.020303 12.329426 11.745702 10.789654 40 H 9.890993 10.587154 10.407671 9.547447 8.813576 41 H 7.487244 8.271996 8.187379 7.333477 6.476628 42 H 4.065051 5.019989 5.103279 4.179694 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856891 10.014249 11.358257 33 H 4.651906 5.283625 6.628002 7.230445 8.675836 34 H 3.870697 4.582680 6.217577 6.558860 7.926771 35 H 6.001080 7.048109 9.122709 8.859010 9.887624 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207807 4.844869 2.713530 2.746423 2.166888 39 H 8.157354 6.875236 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915339 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899154 6.108003 5.916492 7.110848 43 H 2.776040 3.502003 5.234141 5.407101 6.721352 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498057 13.747700 13.963594 12.959653 11.630610 33 H 9.529977 10.881026 11.436640 10.743295 9.373940 34 H 8.925902 10.206613 10.589893 9.770309 8.426575 35 H 11.126040 12.148581 12.065406 10.938653 9.797702 36 H 6.254016 7.325304 7.312780 6.220073 4.921226 37 H 2.886189 4.219585 5.268024 5.307093 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317041 9.466556 9.573202 8.551185 7.264183 43 H 7.733740 8.983247 9.337794 8.524619 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855325 4.163681 0.000000 34 H 11.975980 5.215702 3.842614 0.000000 35 H 13.269980 6.135912 7.332428 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509847 5.818840 37 H 6.599716 10.698032 7.239580 6.963534 10.046345 38 H 4.577036 12.501039 9.261588 8.836117 11.402397 39 H 2.671658 14.634834 11.600083 11.016319 13.111452 40 H 2.674216 13.300102 11.371116 10.291477 11.063140 41 H 4.594840 10.879721 8.942917 7.882147 8.945362 42 H 10.896137 4.584381 3.830807 4.536829 6.142230 43 H 10.712051 5.131587 2.761811 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610470 2.213232 0.000000 39 H 8.327079 4.661735 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110384 4.801784 4.301775 4.958854 2.479314 42 H 2.671492 7.083282 8.492040 10.401427 8.886609 43 H 3.318041 6.064232 7.698121 9.807332 9.053715 41 42 43 41 H 0.000000 42 H 6.520794 0.000000 43 H 6.682340 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659388106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1945 49. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2525 1382. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000845 0.000000087 0.000000304 2 9 -0.000001357 -0.000001463 0.000000689 3 9 -0.000001267 -0.000000034 -0.000000503 4 8 -0.000000068 -0.000000107 0.000000062 5 1 0.000000080 -0.000000366 0.000000362 6 7 -0.000001074 0.000000135 -0.000000615 7 7 -0.000001268 0.000000195 -0.000000789 8 7 -0.000000908 0.000000299 -0.000000656 9 7 0.000000447 0.000000194 0.000000011 10 7 0.000001906 0.000000584 0.000000403 11 6 -0.000001356 0.000000109 -0.000000733 12 6 -0.000000451 0.000000231 -0.000000498 13 6 -0.000000573 0.000000336 -0.000000611 14 6 -0.000000321 0.000000018 -0.000000162 15 6 -0.000000905 -0.000000429 -0.000000021 16 6 -0.000000885 -0.000000761 0.000000284 17 6 -0.000001366 -0.000001176 0.000000366 18 6 -0.000001770 -0.000001068 0.000000255 19 6 -0.000001700 -0.000000790 -0.000000100 20 6 -0.000001333 -0.000000453 -0.000000357 21 6 -0.000000190 0.000000073 -0.000000196 22 6 0.000000287 0.000000101 0.000000134 23 6 0.000001281 0.000000229 0.000000353 24 6 0.000000977 0.000000202 0.000000259 25 6 0.000001147 0.000000326 0.000000273 26 6 0.000001707 0.000000371 0.000000440 27 6 0.000001873 0.000000450 0.000000510 28 6 0.000001552 0.000000441 0.000000352 29 6 0.000001040 0.000000394 0.000000148 30 6 0.000000840 0.000000296 0.000000118 31 6 0.000001784 0.000000506 0.000000328 32 1 -0.000001794 0.000000028 -0.000000859 33 1 -0.000000180 0.000000288 -0.000000334 34 1 -0.000000605 -0.000000779 0.000000460 35 1 -0.000002061 -0.000001445 0.000000322 36 1 -0.000000462 0.000000097 -0.000000299 37 1 0.000001649 0.000000251 0.000000535 38 1 0.000001955 0.000000430 0.000000583 39 1 0.000002311 0.000000539 0.000000599 40 1 0.000000769 0.000000348 0.000000039 41 1 0.000000427 0.000000228 -0.000000001 42 1 -0.000000804 0.000000448 -0.000000803 43 1 -0.000000178 0.000000641 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 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 0.000000023 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 81 DE= 2.05D-11 DEPred=-6.93D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00108 0.00273 0.00372 0.00418 0.00653 Eigenvalues --- 0.01163 0.01509 0.01540 0.01707 0.01797 Eigenvalues --- 0.01827 0.01838 0.01937 0.02064 0.02074 Eigenvalues --- 0.02076 0.02117 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02270 Eigenvalues --- 0.02398 0.02458 0.02475 0.02517 0.02544 Eigenvalues --- 0.02633 0.04191 0.04669 0.04794 0.05461 Eigenvalues --- 0.05541 0.06367 0.06602 0.07127 0.07379 Eigenvalues --- 0.07553 0.08421 0.09369 0.11793 0.12683 Eigenvalues --- 0.15144 0.15679 0.15817 0.15943 0.15968 Eigenvalues --- 0.15999 0.16007 0.16011 0.16035 0.16154 Eigenvalues --- 0.16206 0.16453 0.18781 0.21119 0.22041 Eigenvalues --- 0.22650 0.22999 0.23123 0.23652 0.23708 Eigenvalues --- 0.23858 0.24236 0.24766 0.24815 0.24962 Eigenvalues --- 0.25047 0.25321 0.25792 0.25910 0.26404 Eigenvalues --- 0.27624 0.28637 0.32148 0.33476 0.34301 Eigenvalues --- 0.34416 0.34809 0.34987 0.35233 0.35331 Eigenvalues --- 0.35369 0.35401 0.35449 0.35577 0.35827 Eigenvalues --- 0.35864 0.36002 0.36169 0.36976 0.40286 Eigenvalues --- 0.40482 0.40981 0.41389 0.41991 0.42502 Eigenvalues --- 0.43241 0.44208 0.44945 0.45687 0.45921 Eigenvalues --- 0.46591 0.46676 0.46842 0.47403 0.48951 Eigenvalues --- 0.49496 0.50840 0.51663 0.52410 0.52624 Eigenvalues --- 0.54040 0.54458 0.55103 0.56036 0.57214 Eigenvalues --- 0.60308 0.65954 1.26973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.06082674D-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= 1.08179564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003930 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00001 0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 -0.00000 0.00000 0.00001 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00001 0.00001 -1.08220 D43 -2.17875 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00006 -0.00006 -3.08792 D80 0.05420 -0.00000 0.00000 -0.00005 -0.00005 0.05415 D81 0.06451 -0.00000 0.00000 -0.00006 -0.00006 0.06445 D82 -3.07661 -0.00000 0.00000 -0.00006 -0.00006 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.989469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722982 2 9 0 -0.353032 7.413143 1.487273 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796883 5.734397 4.989642 6 7 0 5.148894 6.094993 1.614896 7 7 0 4.904317 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889753 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141983 7.441122 1.432334 12 6 0 4.893850 5.982669 2.904665 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407850 9.498252 2.323079 19 6 0 1.253122 10.183135 3.174632 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061453 6.428830 12.130120 27 6 0 0.705922 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755683 9.173225 12.537147 30 6 0 1.110461 8.693792 11.287476 31 6 0 0.183567 8.762089 14.885452 32 1 0 5.323322 7.910865 0.474996 33 1 0 4.805654 5.068017 3.472741 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997017 1.682668 36 1 0 2.596138 8.916408 6.601154 37 1 0 1.599225 4.618041 9.947932 38 1 0 1.181480 5.359938 11.990838 39 1 0 0.549055 6.204888 14.203616 40 1 0 0.635317 10.238402 12.701910 41 1 0 1.270409 9.380674 10.464063 42 1 0 4.681294 8.595167 4.962318 43 1 0 5.015483 6.929222 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659063 5.607466 4.195885 4.770212 7 N 6.501588 5.408297 3.607148 4.006568 4.650315 8 N 5.300190 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847928 4.596921 5.172721 12 C 5.556668 5.620055 4.973685 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495987 6.070923 4.893696 4.867575 25 C 3.989952 9.716609 7.075313 6.352773 6.303235 26 C 4.677055 10.781457 8.429564 7.296398 7.211762 27 C 6.055453 11.955286 9.444493 8.636676 8.544941 28 C 6.760644 12.169629 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476601 10.543411 10.553626 10.473622 32 H 8.297049 5.787350 5.420708 5.614281 6.128198 33 H 4.994115 6.004476 5.570101 2.733112 3.434785 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811811 8.814654 7.138488 7.038159 39 H 6.741424 12.805429 10.470921 9.418900 9.309981 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484232 3.304215 2.948237 4.633136 12.044124 16 C 4.466329 3.853284 3.562977 5.554142 12.879473 17 C 5.175830 4.475804 4.551806 6.587119 13.653590 18 C 5.878877 4.697024 5.042464 6.827813 13.627424 19 C 5.858560 4.228430 4.604939 6.124825 12.875593 20 C 5.189936 3.492862 3.580411 5.033288 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286654 10.495441 9.453239 3.715342 4.829049 27 C 12.605798 11.717631 10.720593 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282517 4.214530 3.689692 5.763099 13.109402 35 H 6.717981 5.601590 6.056176 7.743457 14.279670 36 H 6.272138 4.752646 4.177035 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132873 10.555521 9.428095 4.074918 5.627906 39 H 13.403227 12.623086 11.578194 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574830 11.838749 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770039 2.560717 1.564291 0.000000 16 C 4.341063 3.969515 3.594575 2.565990 1.398191 17 C 4.840386 4.971825 4.736707 3.836324 2.398409 18 C 5.238055 5.729028 5.117691 4.364875 2.800600 19 C 5.067295 5.565223 4.441376 3.859027 2.422322 20 C 4.526779 4.649191 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494263 9.999767 8.124589 7.291091 8.226952 27 C 12.760330 11.322607 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929601 33 H 3.147699 1.080313 2.846972 3.368095 4.164556 34 H 4.487374 3.741657 3.832506 2.795765 2.180895 35 H 6.034950 6.692157 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467298 9.835041 8.168958 7.337276 8.364277 39 H 13.628240 12.107557 10.241322 9.438125 10.353611 40 H 12.455447 11.499233 9.150812 8.426980 8.943109 41 H 10.016141 9.045455 6.721299 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287375 25 C 7.821817 8.807569 9.052834 8.396675 7.400249 26 C 8.936829 9.957273 10.296922 9.712482 8.709209 27 C 10.162036 11.118606 11.366797 10.739282 9.793526 28 C 10.404165 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263770 10.225157 9.429956 8.605567 30 C 8.146452 8.998032 9.027803 8.249651 7.355557 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996517 5.235853 5.486080 5.386815 5.083805 33 H 4.296600 5.442744 6.347391 6.234884 5.234998 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892217 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977363 10.065903 10.544653 10.049570 9.003873 39 H 11.040446 12.020244 12.329369 11.745666 10.789636 40 H 9.890994 10.587157 10.407675 9.547448 8.813574 41 H 7.487255 8.272013 8.187396 7.333488 6.476632 42 H 4.065054 5.019992 5.103280 4.179693 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014254 11.358261 33 H 4.651906 5.283632 6.628018 7.230459 8.675852 34 H 3.870692 4.582668 6.217557 6.558840 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502015 5.234160 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747714 13.963596 12.959644 11.630601 33 H 9.530008 10.881055 11.436656 10.743298 9.373941 34 H 8.925863 10.206575 10.589869 9.770300 8.426569 35 H 11.125988 12.148528 12.065371 10.938642 9.797698 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466581 9.573210 8.551175 7.264172 43 H 7.733783 8.983287 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215720 3.842608 0.000000 35 H 13.269943 6.135913 7.332415 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698042 7.239597 6.963513 10.046323 38 H 4.577035 12.501068 9.261632 8.836067 11.402330 39 H 2.671658 14.634855 11.600120 11.016272 13.111384 40 H 2.674216 13.300084 11.371110 10.291478 11.063146 41 H 4.594840 10.879701 8.942905 7.882157 8.945383 42 H 10.896145 4.584379 3.830808 4.536834 6.142230 43 H 10.712071 5.131586 2.761816 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492084 10.401462 8.886587 43 H 3.318041 6.064250 7.698185 9.807385 9.053699 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662955722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000056 -0.000032 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2317 1648. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000848 0.000000186 0.000000337 2 9 -0.000001398 -0.000001485 0.000000642 3 9 -0.000001357 -0.000000137 -0.000000664 4 8 0.000000116 -0.000000055 0.000000034 5 1 -0.000000072 -0.000000361 0.000000349 6 7 -0.000000832 0.000000142 -0.000000625 7 7 -0.000001387 0.000000141 -0.000000841 8 7 -0.000000643 0.000000204 -0.000000626 9 7 0.000000464 0.000000143 0.000000038 10 7 0.000001950 0.000000563 0.000000345 11 6 -0.000001436 0.000000154 -0.000000794 12 6 -0.000000743 0.000000311 -0.000000403 13 6 -0.000000579 0.000000366 -0.000000501 14 6 -0.000000491 0.000000028 -0.000000195 15 6 -0.000000761 -0.000000556 0.000000093 16 6 -0.000000935 -0.000000744 0.000000239 17 6 -0.000001319 -0.000001007 0.000000428 18 6 -0.000001707 -0.000001266 0.000000145 19 6 -0.000001803 -0.000000737 -0.000000137 20 6 -0.000001208 -0.000000315 -0.000000073 21 6 -0.000000181 0.000000031 -0.000000208 22 6 0.000000335 0.000000121 0.000000067 23 6 0.000001235 0.000000212 0.000000349 24 6 0.000000882 0.000000250 0.000000356 25 6 0.000001204 0.000000340 0.000000233 26 6 0.000001722 0.000000434 0.000000397 27 6 0.000001917 0.000000546 0.000000472 28 6 0.000001592 0.000000410 0.000000248 29 6 0.000000993 0.000000335 0.000000215 30 6 0.000000846 0.000000203 0.000000083 31 6 0.000001697 0.000000566 0.000000470 32 1 -0.000001768 0.000000023 -0.000000912 33 1 -0.000000183 0.000000283 -0.000000347 34 1 -0.000000630 -0.000000814 0.000000423 35 1 -0.000002103 -0.000001417 0.000000336 36 1 -0.000000473 0.000000086 -0.000000275 37 1 0.000001660 0.000000238 0.000000577 38 1 0.000001999 0.000000379 0.000000537 39 1 0.000002320 0.000000524 0.000000636 40 1 0.000000749 0.000000356 0.000000045 41 1 0.000000410 0.000000241 -0.000000027 42 1 -0.000000764 0.000000482 -0.000000802 43 1 -0.000000166 0.000000598 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 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 82 DE= -2.68D-11 DEPred=-8.99D-12 R= 2.98D+00 Trust test= 2.98D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00089 0.00267 0.00391 0.00425 0.00673 Eigenvalues --- 0.01164 0.01514 0.01539 0.01706 0.01795 Eigenvalues --- 0.01817 0.01839 0.01956 0.02068 0.02073 Eigenvalues --- 0.02077 0.02111 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02270 Eigenvalues --- 0.02393 0.02455 0.02469 0.02515 0.02549 Eigenvalues --- 0.02644 0.04199 0.04693 0.04800 0.05479 Eigenvalues --- 0.05549 0.06387 0.06609 0.07084 0.07375 Eigenvalues --- 0.07563 0.08420 0.09382 0.11752 0.12673 Eigenvalues --- 0.15098 0.15698 0.15821 0.15944 0.15975 Eigenvalues --- 0.15999 0.16007 0.16011 0.16041 0.16161 Eigenvalues --- 0.16223 0.16457 0.18800 0.21099 0.22040 Eigenvalues --- 0.22649 0.22987 0.23116 0.23693 0.23760 Eigenvalues --- 0.23853 0.24273 0.24786 0.24816 0.24979 Eigenvalues --- 0.25063 0.25314 0.25797 0.25919 0.26420 Eigenvalues --- 0.27635 0.28654 0.32155 0.33486 0.34327 Eigenvalues --- 0.34390 0.34818 0.34987 0.35235 0.35331 Eigenvalues --- 0.35369 0.35399 0.35449 0.35579 0.35827 Eigenvalues --- 0.35875 0.36004 0.36309 0.36994 0.40312 Eigenvalues --- 0.40520 0.41077 0.41433 0.42016 0.42505 Eigenvalues --- 0.43234 0.44267 0.44994 0.45683 0.46024 Eigenvalues --- 0.46603 0.46678 0.46862 0.47428 0.49013 Eigenvalues --- 0.49527 0.50891 0.51680 0.52459 0.52753 Eigenvalues --- 0.54037 0.54421 0.55119 0.56003 0.57180 Eigenvalues --- 0.60281 0.65968 1.26980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.38480338D-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= 8.88235126D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004721 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00001 -0.00001 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33311 D22 -2.41200 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92194 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00001 -0.00001 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00001 -0.00001 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00001 -0.00001 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00001 0.00001 -3.03484 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03884 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00001 -0.00001 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00482 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12959 D78 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D79 -3.08792 0.00000 0.00000 0.00007 0.00007 -3.08785 D80 0.05415 0.00000 0.00000 0.00007 0.00007 0.05421 D81 0.06445 0.00000 0.00000 0.00007 0.00007 0.06452 D82 -3.07667 0.00000 0.00000 0.00007 0.00007 -3.07660 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-1.048668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198769 5.352532 7.722975 2 9 0 -0.353006 7.413178 1.487232 3 9 0 2.966464 10.152440 4.811435 4 8 0 2.742677 5.923942 5.048032 5 1 0 1.796850 5.734411 4.989633 6 7 0 5.148900 6.094967 1.614917 7 7 0 4.904323 8.154297 2.517151 8 7 0 4.749817 7.200350 3.460393 9 7 0 1.889739 7.722707 8.747284 10 7 0 -0.115146 9.158087 15.936228 11 6 0 5.141994 7.441095 1.432349 12 6 0 4.893844 5.982649 2.904685 13 6 0 4.426353 7.547099 4.820153 14 6 0 2.929915 7.315457 5.138502 15 6 0 2.021643 8.094505 4.130964 16 6 0 1.198410 7.391238 3.246294 17 6 0 0.432566 8.101847 2.334537 18 6 0 0.407877 9.498279 2.323054 19 6 0 1.253143 10.183154 3.174620 20 6 0 2.054957 9.486353 4.035987 21 6 0 2.579137 7.838791 6.473702 22 6 0 2.214439 7.117887 7.595908 23 6 0 1.759233 5.500524 9.343258 24 6 0 1.640883 6.844520 9.726369 25 6 0 1.266475 7.318413 11.067501 26 6 0 1.061534 6.428832 12.130140 27 6 0 0.706010 6.897849 13.384438 28 6 0 0.550908 8.274384 13.592695 29 6 0 0.755616 9.173216 12.537138 30 6 0 1.110387 8.693786 11.287463 31 6 0 0.183589 8.762079 14.885464 32 1 0 5.323344 7.910834 0.475012 33 1 0 4.805640 5.068000 3.472763 34 1 0 1.178596 6.308542 3.205809 35 1 0 -0.319238 9.997051 1.682636 36 1 0 2.596121 8.916411 6.601153 37 1 0 1.599199 4.618044 9.947928 38 1 0 1.181625 5.359946 11.990870 39 1 0 0.549208 6.204890 14.203654 40 1 0 0.635191 10.238388 12.701889 41 1 0 1.270272 9.380666 10.464036 42 1 0 4.681288 8.595153 4.962329 43 1 0 5.015458 6.929206 5.502416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045730 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947764 4.241020 0.000000 5 H 2.789002 4.439251 4.573700 0.966396 0.000000 6 N 6.823698 5.659060 5.607481 4.195883 4.770215 7 N 6.501578 5.408281 3.607161 4.006564 4.650312 8 N 5.300178 5.475168 3.704119 2.859795 3.634222 9 N 2.600469 7.604871 4.749089 4.200895 4.252280 10 N 9.343124 14.555918 11.586461 11.712372 11.627778 11 C 7.252355 5.495346 4.847942 4.596916 5.172720 12 C 5.556654 5.620056 4.973696 3.037253 3.741658 13 C 4.266689 5.828257 2.986496 2.349751 3.198257 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522426 3.618354 2.364493 2.464192 2.521485 16 C 5.019733 2.345564 3.633169 2.789978 2.478394 17 C 6.301863 1.345108 4.093970 4.176474 3.809929 18 C 7.039436 2.371748 3.628544 5.064847 4.817322 19 C 6.701989 3.619359 2.369721 4.885619 4.835411 20 C 5.541032 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800301 2.875087 2.392890 2.691254 22 C 1.769992 6.632865 4.186567 2.862902 2.980110 23 C 1.685351 8.356850 6.605691 4.426670 4.360065 24 C 2.559463 8.496020 6.070921 4.893695 4.867580 25 C 3.989951 9.716648 7.075311 6.352773 6.303240 26 C 4.677053 10.781528 8.429558 7.296397 7.211779 27 C 6.055451 11.955358 9.444490 8.636675 8.544956 28 C 6.760642 12.169674 9.299061 9.129058 9.056297 29 C 6.313199 11.243985 8.095259 8.401958 8.359090 30 C 5.005410 9.991297 6.892869 7.019039 6.992267 31 C 8.184571 13.476649 10.543413 10.553626 10.473627 32 H 8.297039 5.787331 5.420724 5.614276 6.128195 33 H 4.994100 6.004484 5.570112 2.733117 3.434795 34 H 4.728584 2.553337 4.533217 2.447050 1.973295 35 H 8.024813 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091736 2.206357 3.374690 3.655264 37 H 2.418547 9.121801 7.673494 5.198258 5.086259 38 H 4.387432 10.811904 8.814643 7.138485 7.038185 39 H 6.741422 12.805520 10.470915 9.418899 9.310003 40 H 7.148842 11.607190 8.228091 9.035345 9.006339 41 H 4.959978 9.332152 5.951857 6.591662 6.598602 42 H 4.929367 6.230368 2.321321 3.301655 4.062582 43 H 3.917974 6.721334 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934590 6.033582 0.000000 10 N 15.562546 14.362252 13.533184 7.600053 0.000000 11 C 1.358470 1.319826 2.079597 8.010289 15.522502 12 C 1.319534 2.205980 1.346236 6.796206 14.317629 13 C 3.592256 2.429190 1.440074 4.678419 12.115594 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633146 12.044141 16 C 4.466327 3.853271 3.562972 5.554161 12.879504 17 C 5.175831 4.475791 4.551803 6.587140 13.653630 18 C 5.878885 4.697019 5.042466 6.827833 13.627464 19 C 5.858573 4.228433 4.604945 6.124838 12.875621 20 C 5.189948 3.492867 3.580417 5.033295 12.100943 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740154 5.839811 4.851539 1.340486 8.896647 23 C 8.459932 7.970560 6.814771 2.304412 7.769062 24 C 8.869254 8.021121 7.003895 1.338563 6.855551 25 C 10.291811 9.329583 8.367539 2.436251 5.384959 26 C 11.286626 10.495418 9.453210 3.715340 4.829049 27 C 12.605773 11.717611 10.720567 4.856419 3.506367 28 C 13.013783 11.901022 11.020342 5.057156 2.591660 29 C 12.168462 10.892663 10.111041 4.213455 3.508884 30 C 10.799148 9.570965 8.760071 2.828939 4.829960 31 C 14.417878 13.252542 12.402487 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958544 16.437215 33 H 2.150368 3.232362 2.133117 6.585629 14.010028 34 H 4.282507 4.214511 3.689683 5.763118 13.109433 35 H 6.717989 5.601585 6.056177 7.743479 14.279720 36 H 6.272143 4.752650 4.177038 2.555344 9.723837 37 H 9.177186 8.868222 7.660470 3.341390 7.707834 38 H 11.132831 10.555483 9.428050 4.074913 5.627907 39 H 13.403192 12.623057 11.578157 5.820032 3.487771 40 H 12.667377 11.238229 10.562437 4.851952 3.491562 41 H 10.205218 8.824017 8.118622 2.465726 5.649231 42 H 4.204136 2.494593 2.050850 4.783282 11.989542 43 H 3.978242 3.228778 2.077004 4.574814 11.838726 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547363 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341053 3.969516 3.594572 2.565990 1.398191 17 C 4.840378 4.971828 4.736705 3.836324 2.398410 18 C 5.238056 5.729036 5.117691 4.364875 2.800600 19 C 5.067303 5.565233 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421696 22 C 6.831142 5.520467 3.575136 2.567058 3.605106 23 C 8.819941 7.177287 5.635643 4.726992 5.828002 24 C 9.022441 7.606573 5.685368 4.788728 5.745955 25 C 10.386089 9.031813 7.004747 6.157928 7.020551 26 C 11.494240 9.999735 8.124557 7.291087 8.226973 27 C 12.760309 11.322578 9.359992 8.550767 9.422826 28 C 13.024840 11.762088 9.617979 8.834739 9.577045 29 C 12.064696 10.958504 8.698875 7.932129 8.569143 30 C 10.721304 9.588315 7.357759 6.558979 7.239131 31 C 14.398509 13.170072 10.990346 10.229286 10.930845 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487356 3.741651 3.832501 2.795765 2.180895 35 H 6.034950 6.692164 6.194104 5.448940 3.885063 36 H 5.947652 5.248845 2.897711 2.194042 2.665969 37 H 9.645522 7.894562 6.547231 5.672514 6.789794 38 H 11.467261 9.834993 8.168909 7.337267 8.364303 39 H 13.628211 12.107517 10.241283 9.438121 10.353637 40 H 12.455466 11.499246 9.150830 8.426987 8.943111 41 H 10.016164 9.045473 6.721326 5.948178 6.505888 42 H 3.742307 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767485 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538768 4.670080 4.969522 4.258902 2.988591 22 C 4.475062 5.641389 6.060769 5.465139 4.278797 23 C 6.407987 7.592700 8.190938 7.761137 6.643900 24 C 6.518133 7.594740 7.960642 7.363576 6.287383 25 C 7.821842 8.807600 9.052864 8.396695 7.400260 26 C 8.936872 9.957329 10.296975 9.712517 8.709227 27 C 10.162079 11.118664 11.366852 10.739319 9.793546 28 C 10.404193 11.260102 11.336807 10.614746 9.749959 29 C 9.470549 10.263783 10.225170 9.429966 8.605574 30 C 8.146459 8.998040 9.027811 8.249656 7.355561 31 C 11.763475 12.570746 12.585962 11.845137 11.033482 32 H 4.996505 5.235841 5.486078 5.386823 5.083814 33 H 4.296607 5.442754 6.347403 6.234896 5.235009 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941425 4.852679 4.840362 3.892217 2.682865 37 H 7.263824 8.453498 9.130971 8.773135 7.671974 38 H 8.977419 10.065976 10.544721 10.049613 9.003894 39 H 11.040500 12.020316 12.329439 11.745711 10.789659 40 H 9.890994 10.587154 10.407672 9.547448 8.813577 41 H 7.487242 8.271994 8.187377 7.333476 6.476628 42 H 4.065050 5.019988 5.103278 4.179693 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415088 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546918 4.969586 3.755921 2.420971 30 C 5.104953 4.162928 3.794451 2.477544 1.401569 31 C 8.794820 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856889 10.014248 11.358256 33 H 4.651906 5.283624 6.627999 7.230442 8.675834 34 H 3.870698 4.582683 6.217581 6.558864 7.926775 35 H 6.001082 7.048113 9.122715 8.859017 9.887632 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942132 38 H 6.207806 4.844869 2.713530 2.746423 2.166888 39 H 8.157353 6.875236 5.058038 4.652630 3.404389 40 H 6.951784 6.188909 5.915338 4.624227 3.405289 41 H 4.473620 3.773298 4.068259 2.667122 2.148737 42 H 2.697289 3.899153 6.108000 5.916490 7.110846 43 H 2.776040 3.502001 5.234137 5.407097 6.721348 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498054 13.747698 13.963593 12.959654 11.630612 33 H 9.529972 10.881020 11.436637 10.743295 9.373940 34 H 8.925909 10.206621 10.589898 9.770311 8.426576 35 H 11.126053 12.148595 12.065415 10.938658 9.797706 36 H 6.254015 7.325303 7.312781 6.220075 4.921227 37 H 2.886189 4.219585 5.268023 5.307092 4.317981 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317035 9.466551 9.573200 8.551186 7.264185 43 H 7.733731 8.983239 9.337790 8.524620 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323277 0.000000 33 H 12.855322 4.163681 0.000000 34 H 11.975985 5.215700 3.842611 0.000000 35 H 13.269991 6.135910 7.332427 4.262471 0.000000 36 H 8.629828 6.780748 5.429463 4.509847 5.818841 37 H 6.599715 10.698030 7.239577 6.963538 10.046351 38 H 4.577036 12.501034 9.261580 8.836127 11.402413 39 H 2.671658 14.634830 11.600076 11.016328 13.111468 40 H 2.674216 13.300106 11.371117 10.291478 11.063142 41 H 4.594840 10.879724 8.942919 7.882145 8.945360 42 H 10.896135 4.584381 3.830807 4.536828 6.142229 43 H 10.712047 5.131587 2.761812 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610469 2.213233 0.000000 39 H 8.327078 4.661735 2.451591 0.000000 40 H 6.543076 6.332604 4.960174 4.304857 0.000000 41 H 4.110386 4.801783 4.301775 4.958854 2.479314 42 H 2.671492 7.083280 8.492031 10.401420 8.886614 43 H 3.318041 6.064228 7.698109 9.807322 9.053718 41 42 43 41 H 0.000000 42 H 6.520800 0.000000 43 H 6.682345 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167532 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5658708839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000067 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 785. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3400 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 785. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 0.000000838 0.000000092 0.000000313 2 9 -0.000001355 -0.000001464 0.000000681 3 9 -0.000001273 -0.000000043 -0.000000503 4 8 -0.000000058 -0.000000099 0.000000046 5 1 0.000000072 -0.000000365 0.000000366 6 7 -0.000001088 0.000000140 -0.000000641 7 7 -0.000001266 0.000000185 -0.000000790 8 7 -0.000000913 0.000000299 -0.000000673 9 7 0.000000451 0.000000201 -0.000000010 10 7 0.000001907 0.000000583 0.000000398 11 6 -0.000001349 0.000000114 -0.000000727 12 6 -0.000000435 0.000000244 -0.000000473 13 6 -0.000000598 0.000000324 -0.000000605 14 6 -0.000000316 0.000000040 -0.000000167 15 6 -0.000000891 -0.000000462 0.000000010 16 6 -0.000000882 -0.000000749 0.000000278 17 6 -0.000001365 -0.000001169 0.000000368 18 6 -0.000001761 -0.000001068 0.000000266 19 6 -0.000001710 -0.000000797 -0.000000104 20 6 -0.000001323 -0.000000438 -0.000000367 21 6 -0.000000189 0.000000073 -0.000000238 22 6 0.000000278 0.000000092 0.000000175 23 6 0.000001297 0.000000230 0.000000327 24 6 0.000000971 0.000000193 0.000000292 25 6 0.000001143 0.000000342 0.000000263 26 6 0.000001707 0.000000368 0.000000430 27 6 0.000001864 0.000000466 0.000000521 28 6 0.000001557 0.000000427 0.000000345 29 6 0.000001041 0.000000396 0.000000162 30 6 0.000000847 0.000000277 0.000000104 31 6 0.000001781 0.000000512 0.000000341 32 1 -0.000001795 0.000000026 -0.000000860 33 1 -0.000000183 0.000000282 -0.000000327 34 1 -0.000000611 -0.000000781 0.000000466 35 1 -0.000002066 -0.000001449 0.000000326 36 1 -0.000000464 0.000000104 -0.000000295 37 1 0.000001647 0.000000246 0.000000532 38 1 0.000001950 0.000000428 0.000000585 39 1 0.000002309 0.000000539 0.000000598 40 1 0.000000771 0.000000348 0.000000040 41 1 0.000000430 0.000000230 -0.000000001 42 1 -0.000000797 0.000000449 -0.000000806 43 1 -0.000000173 0.000000637 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000028 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 83 DE= 2.09D-11 DEPred=-1.05D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00111 0.00274 0.00368 0.00419 0.00651 Eigenvalues --- 0.01163 0.01508 0.01540 0.01707 0.01797 Eigenvalues --- 0.01820 0.01838 0.01936 0.02064 0.02074 Eigenvalues --- 0.02076 0.02119 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02270 Eigenvalues --- 0.02401 0.02459 0.02480 0.02517 0.02550 Eigenvalues --- 0.02632 0.04191 0.04674 0.04794 0.05463 Eigenvalues --- 0.05542 0.06363 0.06602 0.07130 0.07384 Eigenvalues --- 0.07553 0.08422 0.09366 0.11801 0.12684 Eigenvalues --- 0.15147 0.15673 0.15813 0.15945 0.15967 Eigenvalues --- 0.15999 0.16007 0.16012 0.16037 0.16152 Eigenvalues --- 0.16205 0.16462 0.18777 0.21099 0.22041 Eigenvalues --- 0.22650 0.22999 0.23125 0.23643 0.23707 Eigenvalues --- 0.23856 0.24235 0.24761 0.24819 0.24961 Eigenvalues --- 0.25047 0.25329 0.25793 0.25909 0.26400 Eigenvalues --- 0.27622 0.28646 0.32143 0.33476 0.34294 Eigenvalues --- 0.34419 0.34808 0.34988 0.35232 0.35331 Eigenvalues --- 0.35369 0.35402 0.35449 0.35578 0.35828 Eigenvalues --- 0.35864 0.36003 0.36152 0.36973 0.40285 Eigenvalues --- 0.40476 0.40992 0.41382 0.41992 0.42502 Eigenvalues --- 0.43252 0.44216 0.44937 0.45690 0.45918 Eigenvalues --- 0.46594 0.46678 0.46844 0.47407 0.48960 Eigenvalues --- 0.49498 0.50845 0.51661 0.52409 0.52617 Eigenvalues --- 0.54049 0.54467 0.55093 0.56014 0.57221 Eigenvalues --- 0.60309 0.65956 1.26975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.68060990D-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= 1.10604172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004825 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00001 0.00001 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00001 0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92194 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 0.00000 0.00000 0.00001 0.00001 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00001 0.00001 -3.12724 D41 2.00061 -0.00000 0.00000 0.00001 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00001 0.00001 -1.08220 D43 -2.17875 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03484 -0.00000 0.00000 -0.00001 -0.00001 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19520 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07522 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03884 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12959 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D79 -3.08785 -0.00000 0.00000 -0.00007 -0.00007 -3.08792 D80 0.05421 -0.00000 0.00000 -0.00007 -0.00007 0.05415 D81 0.06452 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.389065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198799 5.352529 7.722982 2 9 0 -0.353032 7.413142 1.487274 3 9 0 2.966460 10.152436 4.811428 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796884 5.734397 4.989642 6 7 0 5.148893 6.094994 1.614895 7 7 0 4.904317 8.154319 2.517140 8 7 0 4.749821 7.200368 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141983 7.441123 1.432333 12 6 0 4.893849 5.982669 2.904664 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929935 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391217 3.246317 17 6 0 0.432546 8.101819 2.334567 18 6 0 0.407850 9.498251 2.323079 19 6 0 1.253121 10.183134 3.174631 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214462 7.117884 7.595912 23 6 0 1.759254 5.500522 9.343262 24 6 0 1.640895 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061452 6.428830 12.130119 27 6 0 0.705920 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755685 9.173225 12.537148 30 6 0 1.110463 8.693792 11.287476 31 6 0 0.183567 8.762089 14.885451 32 1 0 5.323322 7.910866 0.474996 33 1 0 4.805652 5.068018 3.472740 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997016 1.682668 36 1 0 2.596139 8.916408 6.601155 37 1 0 1.599226 4.618041 9.947932 38 1 0 1.181476 5.359938 11.990837 39 1 0 0.549051 6.204888 14.203616 40 1 0 0.635320 10.238402 12.701910 41 1 0 1.270412 9.380674 10.464064 42 1 0 4.681293 8.595167 4.962318 43 1 0 5.015483 6.929222 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788847 4.947766 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659062 5.607466 4.195885 4.770211 7 N 6.501588 5.408298 3.607148 4.006569 4.650315 8 N 5.300190 5.475174 3.704108 2.859797 3.634220 9 N 2.600468 7.604845 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847927 4.596921 5.172721 12 C 5.556668 5.620054 4.973684 3.037253 3.741653 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478389 17 C 6.301846 1.345108 4.093971 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980109 23 C 1.685351 8.356818 6.605692 4.426670 4.360059 24 C 2.559463 8.495987 6.070923 4.893695 4.867576 25 C 3.989952 9.716609 7.075313 6.352773 6.303235 26 C 4.677055 10.781456 8.429564 7.296397 7.211762 27 C 6.055453 11.955285 9.444494 8.636676 8.544941 28 C 6.760644 12.169628 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992275 31 C 8.184573 13.476601 10.543410 10.553626 10.473622 32 H 8.297050 5.787351 5.420708 5.614282 6.128198 33 H 4.994115 6.004474 5.570101 2.733111 3.434784 34 H 4.728566 2.553337 4.533218 2.447051 1.973287 35 H 8.024797 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198257 5.086252 38 H 4.387436 10.811809 8.814654 7.138488 7.038159 39 H 6.741424 12.805428 10.470921 9.418899 9.309981 40 H 7.148843 11.607196 8.228081 9.035344 9.006352 41 H 4.959978 9.332176 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917992 6.721337 3.881371 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362256 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346237 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484231 3.304215 2.948237 4.633136 12.044124 16 C 4.466328 3.853285 3.562976 5.554142 12.879473 17 C 5.175828 4.475804 4.551805 6.587119 13.653589 18 C 5.878875 4.697024 5.042463 6.827813 13.627424 19 C 5.858558 4.228430 4.604938 6.124825 12.875593 20 C 5.189935 3.492862 3.580410 5.033288 12.100927 21 C 5.766488 4.600036 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003907 1.338563 6.855551 25 C 10.291823 9.329590 8.367551 2.436251 5.384959 26 C 11.286654 10.495442 9.453240 3.715342 4.829049 27 C 12.605798 11.717632 10.720594 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252547 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958547 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010049 34 H 4.282516 4.214530 3.689692 5.763099 13.109402 35 H 6.717980 5.601590 6.056175 7.743457 14.279670 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132874 10.555522 9.428096 4.074918 5.627906 39 H 13.403227 12.623087 11.578195 5.820034 3.487771 40 H 12.667363 11.238206 10.562418 4.851948 3.491562 41 H 10.205199 8.823990 8.118598 2.465721 5.649231 42 H 4.204135 2.494590 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317946 3.259343 1.547362 0.000000 15 C 4.176848 3.770038 2.560717 1.564292 0.000000 16 C 4.341063 3.969514 3.594575 2.565990 1.398191 17 C 4.840386 4.971824 4.736707 3.836324 2.398409 18 C 5.238055 5.729027 5.117691 4.364875 2.800600 19 C 5.067294 5.565221 4.441376 3.859027 2.422322 20 C 4.526779 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031828 7.004760 6.157928 7.020538 26 C 11.494264 9.999767 8.124590 7.291091 8.226951 27 C 12.760330 11.322608 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990358 10.229285 10.930828 32 H 1.081683 3.131402 4.451645 5.275522 4.929601 33 H 3.147699 1.080313 2.846973 3.368094 4.164555 34 H 4.487374 3.741656 3.832506 2.795765 2.180895 35 H 6.034949 6.692155 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645535 7.894579 6.547243 5.672514 6.789783 38 H 11.467299 9.835042 8.168959 7.337276 8.364277 39 H 13.628241 12.107557 10.241323 9.438125 10.353610 40 H 12.455446 11.499233 9.150811 8.426980 8.943109 41 H 10.016140 9.045455 6.721298 5.948170 6.505893 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767488 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988591 22 C 4.475048 5.641374 6.060756 5.465131 4.278792 23 C 6.407965 7.592674 8.190916 7.761123 6.643892 24 C 6.518111 7.594713 7.960617 7.363560 6.287375 25 C 7.821817 8.807568 9.052834 8.396676 7.400249 26 C 8.936828 9.957272 10.296921 9.712482 8.709208 27 C 10.162035 11.118606 11.366797 10.739282 9.793526 28 C 10.404164 11.260064 11.336770 10.614721 9.749945 29 C 9.470538 10.263771 10.225157 9.429956 8.605567 30 C 8.146452 8.998033 9.027804 8.249652 7.355557 31 C 11.763445 12.570706 12.585923 11.845110 11.033467 32 H 4.996518 5.235853 5.486080 5.386814 5.083805 33 H 4.296598 5.442742 6.347390 6.234883 5.234997 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852676 4.840360 3.892217 2.682866 37 H 7.263801 8.453471 9.130948 8.773121 7.671966 38 H 8.977362 10.065901 10.544652 10.049570 9.003873 39 H 11.040445 12.020243 12.329369 11.745665 10.789635 40 H 9.890995 10.587158 10.407676 9.547449 8.813574 41 H 7.487255 8.272013 8.187397 7.333489 6.476633 42 H 4.065054 5.019992 5.103280 4.179692 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177794 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216522 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014255 11.358262 33 H 4.651906 5.283632 6.628019 7.230459 8.675852 34 H 3.870692 4.582668 6.217557 6.558839 7.926748 35 H 6.001077 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916502 7.110858 43 H 2.776044 3.502015 5.234161 5.407120 6.721373 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498075 13.747715 13.963596 12.959644 11.630601 33 H 9.530009 10.881055 11.436657 10.743298 9.373941 34 H 8.925863 10.206575 10.589868 9.770300 8.426569 35 H 11.125988 12.148528 12.065371 10.938643 9.797699 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317070 9.466582 9.573210 8.551175 7.264171 43 H 7.733785 8.983288 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215721 3.842606 0.000000 35 H 13.269943 6.135912 7.332413 4.262471 0.000000 36 H 8.629826 6.780742 5.429460 4.509843 5.818838 37 H 6.599721 10.698042 7.239597 6.963513 10.046324 38 H 4.577035 12.501069 9.261633 8.836066 11.402329 39 H 2.671658 14.634856 11.600121 11.016270 13.111383 40 H 2.674216 13.300083 11.371109 10.291478 11.063147 41 H 4.594840 10.879701 8.942904 7.882158 8.945384 42 H 10.896145 4.584378 3.830808 4.536834 6.142230 43 H 10.712071 5.131586 2.761817 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083291 8.492085 10.401463 8.886586 43 H 3.318041 6.064250 7.698187 9.807387 9.053698 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682311 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663039412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000068 -0.000039 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3211 1061. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000842 0.000000193 0.000000350 2 9 -0.000001400 -0.000001490 0.000000630 3 9 -0.000001368 -0.000000154 -0.000000677 4 8 0.000000132 -0.000000059 0.000000018 5 1 -0.000000082 -0.000000357 0.000000354 6 7 -0.000000819 0.000000139 -0.000000641 7 7 -0.000001394 0.000000129 -0.000000852 8 7 -0.000000627 0.000000189 -0.000000630 9 7 0.000000470 0.000000136 0.000000027 10 7 0.000001954 0.000000562 0.000000343 11 6 -0.000001439 0.000000173 -0.000000798 12 6 -0.000000756 0.000000327 -0.000000379 13 6 -0.000000595 0.000000359 -0.000000478 14 6 -0.000000509 0.000000056 -0.000000202 15 6 -0.000000734 -0.000000592 0.000000128 16 6 -0.000000939 -0.000000729 0.000000226 17 6 -0.000001315 -0.000000990 0.000000435 18 6 -0.000001700 -0.000001291 0.000000139 19 6 -0.000001809 -0.000000723 -0.000000132 20 6 -0.000001194 -0.000000297 -0.000000062 21 6 -0.000000181 0.000000022 -0.000000230 22 6 0.000000336 0.000000131 0.000000082 23 6 0.000001238 0.000000215 0.000000330 24 6 0.000000868 0.000000248 0.000000390 25 6 0.000001207 0.000000348 0.000000225 26 6 0.000001728 0.000000436 0.000000380 27 6 0.000001916 0.000000565 0.000000479 28 6 0.000001599 0.000000400 0.000000232 29 6 0.000000987 0.000000335 0.000000232 30 6 0.000000849 0.000000180 0.000000071 31 6 0.000001689 0.000000572 0.000000483 32 1 -0.000001765 0.000000020 -0.000000920 33 1 -0.000000186 0.000000284 -0.000000343 34 1 -0.000000635 -0.000000819 0.000000427 35 1 -0.000002112 -0.000001416 0.000000337 36 1 -0.000000476 0.000000088 -0.000000272 37 1 0.000001660 0.000000235 0.000000579 38 1 0.000002002 0.000000376 0.000000533 39 1 0.000002321 0.000000523 0.000000638 40 1 0.000000747 0.000000354 0.000000046 41 1 0.000000409 0.000000243 -0.000000031 42 1 -0.000000755 0.000000485 -0.000000804 43 1 -0.000000164 0.000000593 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000040 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 84 DE= 2.23D-11 DEPred=-1.39D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00088 0.00266 0.00391 0.00426 0.00674 Eigenvalues --- 0.01164 0.01515 0.01538 0.01705 0.01795 Eigenvalues --- 0.01814 0.01839 0.01958 0.02068 0.02073 Eigenvalues --- 0.02077 0.02111 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02271 Eigenvalues --- 0.02398 0.02456 0.02471 0.02515 0.02556 Eigenvalues --- 0.02647 0.04201 0.04698 0.04802 0.05482 Eigenvalues --- 0.05550 0.06388 0.06610 0.07079 0.07377 Eigenvalues --- 0.07565 0.08420 0.09383 0.11743 0.12672 Eigenvalues --- 0.15091 0.15697 0.15820 0.15945 0.15976 Eigenvalues --- 0.15999 0.16007 0.16012 0.16043 0.16160 Eigenvalues --- 0.16225 0.16464 0.18798 0.21086 0.22040 Eigenvalues --- 0.22649 0.22984 0.23118 0.23693 0.23765 Eigenvalues --- 0.23851 0.24276 0.24786 0.24822 0.24980 Eigenvalues --- 0.25066 0.25321 0.25799 0.25919 0.26419 Eigenvalues --- 0.27636 0.28661 0.32157 0.33485 0.34329 Eigenvalues --- 0.34388 0.34818 0.34987 0.35235 0.35332 Eigenvalues --- 0.35369 0.35399 0.35449 0.35580 0.35828 Eigenvalues --- 0.35877 0.36005 0.36320 0.36994 0.40314 Eigenvalues --- 0.40520 0.41097 0.41434 0.42020 0.42505 Eigenvalues --- 0.43237 0.44275 0.44996 0.45684 0.46037 Eigenvalues --- 0.46605 0.46680 0.46869 0.47435 0.49031 Eigenvalues --- 0.49537 0.50915 0.51683 0.52463 0.52773 Eigenvalues --- 0.54041 0.54419 0.55106 0.55979 0.57182 Eigenvalues --- 0.60280 0.65973 1.26978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.88027232D-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: 0.54364 0.45636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002150 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 -0.00000 2.61306 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0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 0.00000 -0.00000 1.91601 A6 2.11196 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 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0.00000 0.07523 D59 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 -0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 -0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 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D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.316568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413159 1.487258 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742696 5.923940 5.048035 5 1 0 1.796870 5.734404 4.989638 6 7 0 5.148898 6.094980 1.614905 7 7 0 4.904318 8.154308 2.517143 8 7 0 4.749821 7.200359 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323072 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579151 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061488 6.428831 12.130128 27 6 0 0.705960 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205825 35 1 0 -0.319264 9.997033 1.682660 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599213 4.618043 9.947929 38 1 0 1.181543 5.359942 11.990851 39 1 0 0.549121 6.204889 14.203632 40 1 0 0.635260 10.238396 12.701899 41 1 0 1.270348 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015473 6.929214 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045717 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439248 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607473 4.195884 4.770213 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555886 11.586459 11.712372 11.627775 11 C 7.252361 5.495354 4.847934 4.596917 5.172719 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266695 5.828260 2.986493 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478391 17 C 6.301852 1.345108 4.093970 4.176475 3.809926 18 C 7.039427 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980109 23 C 1.685351 8.356830 6.605692 4.426671 4.360061 24 C 2.559463 8.495999 6.070922 4.893696 4.867577 25 C 3.989952 9.716623 7.075312 6.352774 6.303237 26 C 4.677054 10.781485 8.429561 7.296398 7.211769 27 C 6.055452 11.955314 9.444492 8.636676 8.544947 28 C 6.760643 12.169645 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095256 8.401958 8.359092 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128195 33 H 4.994110 6.004485 5.570107 2.733116 3.434792 34 H 4.728573 2.553337 4.533217 2.447051 1.973291 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121780 7.673495 5.198258 5.086254 38 H 4.387434 10.811849 8.814649 7.138487 7.038170 39 H 6.741423 12.805466 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228085 9.035345 9.006345 41 H 4.959978 9.332161 5.951851 6.591663 6.598611 42 H 4.929373 6.230372 2.321319 3.301655 4.062582 43 H 3.917984 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633139 12.044130 16 C 4.466330 3.853277 3.562976 5.554149 12.879484 17 C 5.175834 4.475798 4.551806 6.587126 13.653604 18 C 5.878885 4.697022 5.042467 6.827818 13.627437 19 C 5.858569 4.228432 4.604944 6.124828 12.875601 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717623 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601589 6.056179 7.743463 14.279685 36 H 6.272141 4.752648 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707838 38 H 11.132855 10.555505 9.428076 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020543 26 C 11.494253 9.999753 8.124576 7.291090 8.226960 27 C 12.760321 11.322595 9.360009 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894571 6.547238 5.672514 6.789787 38 H 11.467282 9.835020 8.168937 7.337272 8.364287 39 H 13.628227 12.107540 10.241305 9.438123 10.353621 40 H 12.455456 11.499239 9.150821 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258899 2.988590 22 C 4.475053 5.641379 6.060760 5.465133 4.278793 23 C 6.407973 7.592684 8.190923 7.761127 6.643894 24 C 6.518119 7.594723 7.960625 7.363564 6.287377 25 C 7.821826 8.807580 9.052844 8.396681 7.400252 26 C 8.936846 9.957295 10.296942 9.712494 8.709215 27 C 10.162053 11.118628 11.366817 10.739295 9.793533 28 C 10.404175 11.260078 11.336782 10.614728 9.749949 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998032 9.027802 8.249650 7.355557 31 C 11.763456 12.570720 12.585935 11.845118 11.033472 32 H 4.996511 5.235848 5.486081 5.386821 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263810 8.453481 9.130955 8.773125 7.671968 38 H 8.977386 10.065932 10.544680 10.049586 9.003881 39 H 11.040468 12.020273 12.329396 11.745682 10.789644 40 H 9.890992 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122696 8.858996 9.887607 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108008 5.916497 7.110854 43 H 2.776042 3.502009 5.234151 5.407111 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881040 11.436648 10.743297 9.373941 34 H 8.925882 10.206594 10.589880 9.770302 8.426570 35 H 11.126012 12.148552 12.065384 10.938643 9.797696 36 H 6.254017 7.325305 7.312779 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317055 9.466569 9.573206 8.551181 7.264179 43 H 7.733762 8.983267 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215710 3.842615 0.000000 35 H 13.269958 6.135915 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963523 10.046332 38 H 4.577036 12.501053 9.261610 8.836092 11.402362 39 H 2.671658 14.634844 11.600101 11.016295 13.111415 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879711 8.942912 7.882150 8.945367 42 H 10.896142 4.584380 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492061 10.401444 8.886599 43 H 3.318042 6.064241 7.698153 9.807358 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661268594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2027 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000859 0.000000123 0.000000298 2 9 -0.000001373 -0.000001462 0.000000689 3 9 -0.000001278 -0.000000045 -0.000000553 4 8 -0.000000003 -0.000000086 0.000000079 5 1 0.000000020 -0.000000372 0.000000348 6 7 -0.000000960 0.000000162 -0.000000610 7 7 -0.000001317 0.000000161 -0.000000779 8 7 -0.000000797 0.000000309 -0.000000620 9 7 0.000000445 0.000000196 0.000000048 10 7 0.000001920 0.000000577 0.000000381 11 6 -0.000001397 0.000000083 -0.000000766 12 6 -0.000000592 0.000000251 -0.000000490 13 6 -0.000000528 0.000000364 -0.000000610 14 6 -0.000000382 -0.000000009 -0.000000175 15 6 -0.000000890 -0.000000430 -0.000000044 16 6 -0.000000899 -0.000000776 0.000000290 17 6 -0.000001347 -0.000001128 0.000000388 18 6 -0.000001750 -0.000001118 0.000000207 19 6 -0.000001738 -0.000000793 -0.000000128 20 6 -0.000001317 -0.000000431 -0.000000239 21 6 -0.000000183 0.000000067 -0.000000151 22 6 0.000000312 0.000000091 0.000000061 23 6 0.000001244 0.000000200 0.000000387 24 6 0.000000956 0.000000224 0.000000230 25 6 0.000001170 0.000000321 0.000000277 26 6 0.000001695 0.000000385 0.000000474 27 6 0.000001891 0.000000494 0.000000482 28 6 0.000001554 0.000000448 0.000000352 29 6 0.000001026 0.000000347 0.000000174 30 6 0.000000838 0.000000316 0.000000128 31 6 0.000001771 0.000000507 0.000000323 32 1 -0.000001785 0.000000029 -0.000000870 33 1 -0.000000179 0.000000277 -0.000000344 34 1 -0.000000606 -0.000000784 0.000000433 35 1 -0.000002065 -0.000001432 0.000000326 36 1 -0.000000463 0.000000084 -0.000000293 37 1 0.000001654 0.000000250 0.000000559 38 1 0.000001974 0.000000407 0.000000557 39 1 0.000002313 0.000000533 0.000000605 40 1 0.000000765 0.000000351 0.000000037 41 1 0.000000424 0.000000227 -0.000000011 42 1 -0.000000804 0.000000455 -0.000000797 43 1 -0.000000179 0.000000626 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000010 Search for a local minimum. Step number 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 85 DE= -3.96D-11 DEPred=-9.32D-12 R= 4.25D+00 Trust test= 4.25D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00268 0.00376 0.00420 0.00648 Eigenvalues --- 0.01162 0.01513 0.01542 0.01707 0.01798 Eigenvalues --- 0.01833 0.01840 0.01938 0.02065 0.02074 Eigenvalues --- 0.02077 0.02120 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02273 Eigenvalues --- 0.02402 0.02459 0.02480 0.02517 0.02556 Eigenvalues --- 0.02634 0.04189 0.04673 0.04793 0.05465 Eigenvalues --- 0.05541 0.06359 0.06604 0.07129 0.07377 Eigenvalues --- 0.07555 0.08422 0.09375 0.11812 0.12685 Eigenvalues --- 0.15153 0.15682 0.15818 0.15946 0.15970 Eigenvalues --- 0.15999 0.16007 0.16011 0.16038 0.16154 Eigenvalues --- 0.16213 0.16467 0.18808 0.21118 0.22042 Eigenvalues --- 0.22650 0.22997 0.23135 0.23669 0.23726 Eigenvalues --- 0.23852 0.24247 0.24769 0.24820 0.24963 Eigenvalues --- 0.25049 0.25331 0.25792 0.25912 0.26406 Eigenvalues --- 0.27631 0.28649 0.32172 0.33509 0.34316 Eigenvalues --- 0.34430 0.34806 0.34988 0.35233 0.35331 Eigenvalues --- 0.35369 0.35401 0.35450 0.35579 0.35829 Eigenvalues --- 0.35865 0.36004 0.36202 0.36978 0.40297 Eigenvalues --- 0.40469 0.40974 0.41383 0.41986 0.42502 Eigenvalues --- 0.43250 0.44240 0.44969 0.45692 0.45966 Eigenvalues --- 0.46592 0.46679 0.46854 0.47434 0.48988 Eigenvalues --- 0.49502 0.50880 0.51659 0.52406 0.52631 Eigenvalues --- 0.54064 0.54467 0.55102 0.55992 0.57234 Eigenvalues --- 0.60319 0.66048 1.26973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.71784133D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97625626D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001935 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 -0.00000 0.00000 -0.00003 -0.00003 0.06445 D82 -3.07664 -0.00000 0.00000 -0.00003 -0.00003 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.967151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989641 6 7 0 5.148896 6.094992 1.614897 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893852 5.982668 2.904667 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130973 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407849 9.498253 2.323079 19 6 0 1.253121 10.183136 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705924 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910863 0.474996 33 1 0 4.805657 5.068017 3.472744 34 1 0 1.178597 6.308523 3.205834 35 1 0 -0.319278 9.997018 1.682669 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947931 38 1 0 1.181482 5.359938 11.990838 39 1 0 0.549058 6.204888 14.203617 40 1 0 0.635314 10.238401 12.701909 41 1 0 1.270406 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823710 5.659065 5.607468 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627774 11 C 7.252365 5.495360 4.847929 4.596920 5.172720 12 C 5.556667 5.620058 4.973686 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701980 3.619359 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075312 6.352774 6.303236 26 C 4.677055 10.781459 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760643 12.169630 9.299060 9.129058 9.056293 29 C 6.313200 11.243971 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019040 6.992274 31 C 8.184573 13.476603 10.543410 10.553626 10.473622 32 H 8.297048 5.787349 5.420709 5.614280 6.128197 33 H 4.994115 6.004480 5.570103 2.733114 3.434788 34 H 4.728567 2.553336 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811812 8.814653 7.138488 7.038160 39 H 6.741424 12.805432 10.470921 9.418900 9.309982 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929375 6.230374 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304214 2.948238 4.633136 12.044124 16 C 4.466330 3.853282 3.562977 5.554143 12.879474 17 C 5.175832 4.475803 4.551807 6.587119 13.653591 18 C 5.878880 4.697024 5.042466 6.827812 13.627424 19 C 5.858563 4.228431 4.604941 6.124824 12.875592 20 C 5.189939 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286652 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282518 4.214527 3.689693 5.763100 13.109404 35 H 6.717986 5.601591 6.056178 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238057 5.729032 5.117692 4.364875 2.800600 19 C 5.067297 5.565226 4.441377 3.859027 2.422322 20 C 4.526781 4.649193 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788729 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999765 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360020 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164559 34 H 4.487372 3.741658 3.832506 2.795766 2.180895 35 H 6.034952 6.692160 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547243 5.672515 6.789783 38 H 11.467297 9.835039 8.168957 7.337275 8.364277 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499233 9.150812 8.426980 8.943109 41 H 10.016141 9.045456 6.721299 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278792 23 C 6.407966 7.592675 8.190915 7.761122 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821818 8.807569 9.052834 8.396674 7.400249 26 C 8.936830 9.957274 10.296922 9.712482 8.709208 27 C 10.162037 11.118608 11.366797 10.739282 9.793526 28 C 10.404166 11.260065 11.336770 10.614720 9.749944 29 C 9.470539 10.263771 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763447 12.570707 12.585922 11.845109 11.033466 32 H 4.996516 5.235852 5.486081 5.386817 5.083806 33 H 4.296603 5.442748 6.347396 6.234888 5.235001 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773120 7.671966 38 H 8.977364 10.065904 10.544653 10.049570 9.003873 39 H 11.040448 12.020245 12.329370 11.745665 10.789635 40 H 9.890995 10.587157 10.407674 9.547447 8.813573 41 H 7.487255 8.272012 8.187394 7.333487 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159406 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217559 6.558841 7.926750 35 H 6.001076 7.048097 9.122688 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436655 10.743298 9.373941 34 H 8.925865 10.206577 10.589870 9.770301 8.426570 35 H 11.125988 12.148528 12.065370 10.938641 9.797696 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317068 9.466580 9.573209 8.551175 7.264172 43 H 7.733782 8.983285 9.337813 8.524617 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975957 5.215718 3.842612 0.000000 35 H 13.269942 6.135915 7.332420 4.262470 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046323 38 H 4.577035 12.501066 9.261630 8.836069 11.402330 39 H 2.671658 14.634854 11.600119 11.016273 13.111384 40 H 2.674216 13.300085 11.371110 10.291479 11.063144 41 H 4.594840 10.879702 8.942905 7.882158 8.945381 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712070 5.131587 2.761814 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698183 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662689664 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3013. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1919 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2091 675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000855 0.000000158 0.000000304 2 9 -0.000001390 -0.000001476 0.000000664 3 9 -0.000001330 -0.000000100 -0.000000621 4 8 0.000000057 -0.000000063 0.000000050 5 1 -0.000000026 -0.000000365 0.000000350 6 7 -0.000000890 0.000000127 -0.000000586 7 7 -0.000001357 0.000000177 -0.000000815 8 7 -0.000000710 0.000000230 -0.000000637 9 7 0.000000449 0.000000150 0.000000061 10 7 0.000001935 0.000000572 0.000000366 11 6 -0.000001420 0.000000135 -0.000000778 12 6 -0.000000677 0.000000267 -0.000000450 13 6 -0.000000554 0.000000373 -0.000000543 14 6 -0.000000440 -0.000000019 -0.000000169 15 6 -0.000000818 -0.000000467 0.000000028 16 6 -0.000000925 -0.000000770 0.000000260 17 6 -0.000001332 -0.000001063 0.000000407 18 6 -0.000001732 -0.000001204 0.000000168 19 6 -0.000001763 -0.000000755 -0.000000124 20 6 -0.000001246 -0.000000369 -0.000000136 21 6 -0.000000184 0.000000047 -0.000000171 22 6 0.000000330 0.000000111 0.000000047 23 6 0.000001238 0.000000217 0.000000383 24 6 0.000000925 0.000000251 0.000000294 25 6 0.000001186 0.000000320 0.000000249 26 6 0.000001714 0.000000417 0.000000424 27 6 0.000001913 0.000000500 0.000000467 28 6 0.000001576 0.000000436 0.000000288 29 6 0.000001008 0.000000347 0.000000181 30 6 0.000000836 0.000000248 0.000000106 31 6 0.000001726 0.000000545 0.000000421 32 1 -0.000001775 0.000000028 -0.000000897 33 1 -0.000000179 0.000000293 -0.000000356 34 1 -0.000000616 -0.000000807 0.000000425 35 1 -0.000002087 -0.000001420 0.000000328 36 1 -0.000000468 0.000000082 -0.000000285 37 1 0.000001654 0.000000248 0.000000564 38 1 0.000001991 0.000000398 0.000000550 39 1 0.000002319 0.000000526 0.000000629 40 1 0.000000753 0.000000355 0.000000043 41 1 0.000000414 0.000000235 -0.000000021 42 1 -0.000000784 0.000000472 -0.000000802 43 1 -0.000000175 0.000000612 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000018 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 86 DE= -3.64D-12 DEPred=-1.97D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00267 0.00387 0.00424 0.00668 Eigenvalues --- 0.01164 0.01515 0.01540 0.01707 0.01797 Eigenvalues --- 0.01825 0.01839 0.01955 0.02068 0.02074 Eigenvalues --- 0.02077 0.02112 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02273 Eigenvalues --- 0.02399 0.02456 0.02473 0.02516 0.02561 Eigenvalues --- 0.02646 0.04195 0.04687 0.04796 0.05478 Eigenvalues --- 0.05547 0.06384 0.06609 0.07091 0.07374 Eigenvalues --- 0.07562 0.08420 0.09380 0.11766 0.12678 Eigenvalues --- 0.15114 0.15695 0.15819 0.15943 0.15975 Eigenvalues --- 0.15999 0.16007 0.16011 0.16041 0.16158 Eigenvalues --- 0.16219 0.16455 0.18793 0.21126 0.22041 Eigenvalues --- 0.22650 0.22988 0.23119 0.23688 0.23748 Eigenvalues --- 0.23854 0.24266 0.24781 0.24825 0.24976 Eigenvalues --- 0.25060 0.25323 0.25796 0.25915 0.26419 Eigenvalues --- 0.27632 0.28657 0.32153 0.33484 0.34318 Eigenvalues --- 0.34396 0.34810 0.34988 0.35234 0.35333 Eigenvalues --- 0.35370 0.35400 0.35450 0.35581 0.35829 Eigenvalues --- 0.35875 0.36005 0.36268 0.36984 0.40314 Eigenvalues --- 0.40519 0.41033 0.41456 0.41997 0.42503 Eigenvalues --- 0.43230 0.44264 0.44993 0.45686 0.46024 Eigenvalues --- 0.46616 0.46682 0.46870 0.47440 0.49016 Eigenvalues --- 0.49527 0.50895 0.51688 0.52443 0.52705 Eigenvalues --- 0.54053 0.54428 0.55134 0.55951 0.57187 Eigenvalues --- 0.60280 0.65941 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.54112147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01652946D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002961 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08792 0.00000 0.00000 0.00004 0.00004 -3.08787 D80 0.05415 0.00000 0.00000 0.00004 0.00004 0.05419 D81 0.06445 0.00000 0.00000 0.00004 0.00004 0.06450 D82 -3.07667 0.00000 0.00000 0.00004 0.00004 -3.07662 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.171173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198779 5.352531 7.722977 2 9 0 -0.353016 7.413167 1.487247 3 9 0 2.966463 10.152439 4.811433 4 8 0 2.742689 5.923941 5.048033 5 1 0 1.796862 5.734407 4.989636 6 7 0 5.148900 6.094974 1.614911 7 7 0 4.904319 8.154303 2.517146 8 7 0 4.749820 7.200356 3.460388 9 7 0 1.889744 7.722706 8.747284 10 7 0 -0.115157 9.158091 15.936222 11 6 0 5.141989 7.441102 1.432343 12 6 0 4.893849 5.982655 2.904679 13 6 0 4.426359 7.547103 4.820150 14 6 0 2.929922 7.315457 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391232 3.246302 17 6 0 0.432558 8.101839 2.334549 18 6 0 0.407866 9.498271 2.323065 19 6 0 1.253134 10.183148 3.174626 20 6 0 2.054954 9.486349 4.035990 21 6 0 2.579145 7.838790 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759240 5.500523 9.343258 24 6 0 1.640887 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061506 6.428831 12.130132 27 6 0 0.705979 6.897849 13.384429 28 6 0 0.550903 8.274386 13.592692 29 6 0 0.755639 9.173219 12.537141 30 6 0 1.110412 8.693788 11.287467 31 6 0 0.183581 8.762083 14.885459 32 1 0 5.323334 7.910842 0.475005 33 1 0 4.805650 5.068005 3.472758 34 1 0 1.178596 6.308536 3.205818 35 1 0 -0.319255 9.997040 1.682651 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599208 4.618043 9.947928 38 1 0 1.181574 5.359943 11.990858 39 1 0 0.549154 6.204889 14.203641 40 1 0 0.635234 10.238392 12.701895 41 1 0 1.270320 9.380669 10.464045 42 1 0 4.681291 8.595158 4.962325 43 1 0 5.015467 6.929211 5.502411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823702 5.659064 5.607477 4.195883 4.770214 7 N 6.501580 5.408284 3.607157 4.006563 4.650311 8 N 5.300182 5.475171 3.704116 2.859795 3.634221 9 N 2.600468 7.604861 4.749089 4.200895 4.252279 10 N 9.343125 14.555899 11.586460 11.712372 11.627776 11 C 7.252358 5.495350 4.847938 4.596916 5.172719 12 C 5.556659 5.620060 4.973693 3.037253 3.741658 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464192 2.521484 16 C 5.019727 2.345564 3.633169 2.789978 2.478392 17 C 6.301856 1.345108 4.093970 4.176474 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835411 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632858 4.186568 2.862903 2.980109 23 C 1.685351 8.356838 6.605691 4.426671 4.360063 24 C 2.559463 8.496007 6.070922 4.893696 4.867579 25 C 3.989952 9.716633 7.075312 6.352773 6.303238 26 C 4.677053 10.781502 8.429560 7.296397 7.211773 27 C 6.055452 11.955332 9.444491 8.636676 8.544950 28 C 6.760642 12.169657 9.299060 9.129058 9.056295 29 C 6.313199 11.243978 8.095257 8.401958 8.359091 30 C 5.005410 9.991292 6.892867 7.019039 6.992269 31 C 8.184572 13.476631 10.543412 10.553626 10.473625 32 H 8.297041 5.787336 5.420720 5.614276 6.128194 33 H 4.994106 6.004487 5.570110 2.733117 3.434795 34 H 4.728578 2.553337 4.533217 2.447051 1.973293 35 H 8.024805 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091734 2.206358 3.374690 3.655265 37 H 2.418546 9.121788 7.673494 5.198258 5.086256 38 H 4.387433 10.811870 8.814647 7.138486 7.038176 39 H 6.741422 12.805487 10.470917 9.418900 9.309995 40 H 7.148842 11.607190 8.228087 9.035345 9.006343 41 H 4.959978 9.332158 5.951853 6.591663 6.598608 42 H 4.929371 6.230370 2.321320 3.301655 4.062582 43 H 3.917980 6.721336 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317634 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633142 12.044134 16 C 4.466330 3.853274 3.562975 5.554154 12.879492 17 C 5.175835 4.475794 4.551805 6.587132 13.653614 18 C 5.878887 4.697021 5.042467 6.827824 13.627447 19 C 5.858573 4.228433 4.604946 6.124831 12.875608 20 C 5.189947 3.492866 3.580417 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814775 2.304412 7.769063 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291815 9.329585 8.367543 2.436251 5.384959 26 C 11.286635 10.495426 9.453220 3.715340 4.829049 27 C 12.605781 11.717618 10.720576 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213455 3.508884 30 C 10.799146 9.570961 8.760068 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010035 34 H 4.282512 4.214515 3.689687 5.763111 13.109422 35 H 6.717993 5.601588 6.056179 7.743469 14.279698 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868225 7.660475 3.341390 7.707836 38 H 11.132845 10.555496 9.428065 4.074915 5.627907 39 H 13.403204 12.623067 11.578170 5.820033 3.487771 40 H 12.667372 11.238222 10.562431 4.851951 3.491562 41 H 10.205212 8.824008 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978242 3.228778 2.077004 4.574820 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341056 3.969518 3.594573 2.565990 1.398191 17 C 4.840381 4.971831 4.736706 3.836324 2.398410 18 C 5.238058 5.729038 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526787 4.649200 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635648 4.726992 5.827997 24 C 9.022444 7.606578 5.685373 4.788728 5.745951 25 C 10.386092 9.031818 7.004752 6.157928 7.020546 26 C 11.494248 9.999746 8.124568 7.291089 8.226965 27 C 12.760316 11.322588 9.360002 8.550768 9.422818 28 C 13.024842 11.762093 9.617983 8.834738 9.577038 29 C 12.064693 10.958504 8.698873 7.932127 8.569139 30 C 10.721301 9.588314 7.357757 6.558977 7.239128 31 C 14.398511 13.170077 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487361 3.741656 3.832503 2.795765 2.180895 35 H 6.034953 6.692167 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665968 37 H 9.645525 7.894567 6.547235 5.672515 6.789790 38 H 11.467273 9.835009 8.168926 7.337270 8.364293 39 H 13.628221 12.107530 10.241297 9.438122 10.353627 40 H 12.455460 11.499241 9.150824 8.426984 8.943109 41 H 10.016156 9.045467 6.721317 5.948175 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969519 4.258900 2.988590 22 C 4.475057 5.641383 6.060763 5.465135 4.278794 23 C 6.407979 7.592690 8.190928 7.761130 6.643896 24 C 6.518125 7.594730 7.960631 7.363568 6.287379 25 C 7.821833 8.807588 9.052851 8.396686 7.400255 26 C 8.936856 9.957308 10.296954 9.712502 8.709219 27 C 10.162063 11.118642 11.366830 10.739303 9.793538 28 C 10.404182 11.260087 11.336791 10.614734 9.749952 29 C 9.470544 10.263777 10.225162 9.429959 8.605570 30 C 8.146455 8.998035 9.027805 8.249652 7.355558 31 C 11.763464 12.570730 12.585945 11.845124 11.033475 32 H 4.996508 5.235845 5.486081 5.386823 5.083812 33 H 4.296609 5.442756 6.347405 6.234897 5.235009 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840360 3.892216 2.682865 37 H 7.263815 8.453488 9.130961 8.773128 7.671970 38 H 8.977398 10.065949 10.544695 10.049596 9.003885 39 H 11.040481 12.020289 12.329412 11.745692 10.789649 40 H 9.890993 10.587153 10.407670 9.547445 8.813574 41 H 7.487246 8.271998 8.187381 7.333477 6.476628 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675840 34 H 3.870696 4.582678 6.217573 6.558855 7.926766 35 H 6.001079 7.048106 9.122703 8.859004 9.887616 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776041 3.502006 5.234145 5.407105 6.721356 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747703 13.963594 12.959651 11.630608 33 H 9.529984 10.881032 11.436643 10.743296 9.373940 34 H 8.925893 10.206605 10.589888 9.770307 8.426573 35 H 11.126027 12.148567 12.065396 10.938648 9.797699 36 H 6.254016 7.325304 7.312780 6.220072 4.921224 37 H 2.886189 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317047 9.466562 9.573204 8.551183 7.264181 43 H 7.733749 8.983256 9.337798 8.524619 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975975 5.215704 3.842615 0.000000 35 H 13.269970 6.135914 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818838 37 H 6.599717 10.698033 7.239584 6.963529 10.046338 38 H 4.577036 12.501045 9.261597 8.836106 11.402381 39 H 2.671658 14.634839 11.600091 11.016308 13.111435 40 H 2.674216 13.300099 11.371115 10.291477 11.063139 41 H 4.594840 10.879717 8.942914 7.882149 8.945364 42 H 10.896139 4.584381 3.830807 4.536831 6.142231 43 H 10.712056 5.131587 2.761811 4.514549 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492050 10.401435 8.886605 43 H 3.318041 6.064236 7.698135 9.807344 9.053712 41 42 43 41 H 0.000000 42 H 6.520788 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660145716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3220 1005. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000852 0.000000090 0.000000298 2 9 -0.000001361 -0.000001463 0.000000693 3 9 -0.000001265 -0.000000029 -0.000000508 4 8 -0.000000070 -0.000000107 0.000000078 5 1 0.000000083 -0.000000367 0.000000358 6 7 -0.000001056 0.000000132 -0.000000594 7 7 -0.000001273 0.000000201 -0.000000790 8 7 -0.000000893 0.000000295 -0.000000642 9 7 0.000000444 0.000000189 0.000000028 10 7 0.000001907 0.000000585 0.000000405 11 6 -0.000001364 0.000000106 -0.000000742 12 6 -0.000000474 0.000000222 -0.000000516 13 6 -0.000000555 0.000000347 -0.000000611 14 6 -0.000000331 -0.000000005 -0.000000157 15 6 -0.000000912 -0.000000402 -0.000000045 16 6 -0.000000888 -0.000000773 0.000000290 17 6 -0.000001366 -0.000001173 0.000000367 18 6 -0.000001774 -0.000001072 0.000000244 19 6 -0.000001698 -0.000000783 -0.000000100 20 6 -0.000001337 -0.000000465 -0.000000340 21 6 -0.000000191 0.000000069 -0.000000163 22 6 0.000000295 0.000000106 0.000000094 23 6 0.000001264 0.000000227 0.000000374 24 6 0.000000974 0.000000211 0.000000234 25 6 0.000001154 0.000000313 0.000000281 26 6 0.000001705 0.000000376 0.000000447 27 6 0.000001883 0.000000442 0.000000500 28 6 0.000001549 0.000000452 0.000000358 29 6 0.000001036 0.000000388 0.000000140 30 6 0.000000836 0.000000309 0.000000129 31 6 0.000001786 0.000000503 0.000000317 32 1 -0.000001793 0.000000029 -0.000000858 33 1 -0.000000178 0.000000292 -0.000000341 34 1 -0.000000601 -0.000000779 0.000000452 35 1 -0.000002057 -0.000001442 0.000000320 36 1 -0.000000460 0.000000089 -0.000000302 37 1 0.000001653 0.000000253 0.000000539 38 1 0.000001961 0.000000429 0.000000580 39 1 0.000002313 0.000000538 0.000000601 40 1 0.000000767 0.000000348 0.000000038 41 1 0.000000424 0.000000226 -0.000000001 42 1 -0.000000809 0.000000448 -0.000000801 43 1 -0.000000181 0.000000642 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 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 0.000000018 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 87 DE= 2.23D-11 DEPred=-4.17D-12 R=-5.34D+00 Trust test=-5.34D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00105 0.00273 0.00373 0.00420 0.00655 Eigenvalues --- 0.01163 0.01511 0.01540 0.01707 0.01798 Eigenvalues --- 0.01827 0.01838 0.01943 0.02066 0.02074 Eigenvalues --- 0.02077 0.02117 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02272 Eigenvalues --- 0.02402 0.02458 0.02479 0.02517 0.02561 Eigenvalues --- 0.02635 0.04186 0.04670 0.04793 0.05468 Eigenvalues --- 0.05541 0.06367 0.06605 0.07130 0.07376 Eigenvalues --- 0.07558 0.08421 0.09374 0.11780 0.12685 Eigenvalues --- 0.15150 0.15677 0.15821 0.15945 0.15970 Eigenvalues --- 0.15999 0.16007 0.16011 0.16038 0.16151 Eigenvalues --- 0.16210 0.16458 0.18791 0.21125 0.22042 Eigenvalues --- 0.22651 0.22997 0.23125 0.23662 0.23711 Eigenvalues --- 0.23856 0.24244 0.24768 0.24825 0.24965 Eigenvalues --- 0.25049 0.25332 0.25794 0.25909 0.26401 Eigenvalues --- 0.27632 0.28650 0.32153 0.33478 0.34302 Eigenvalues --- 0.34417 0.34803 0.34989 0.35233 0.35332 Eigenvalues --- 0.35369 0.35401 0.35449 0.35580 0.35830 Eigenvalues --- 0.35868 0.36003 0.36173 0.36972 0.40313 Eigenvalues --- 0.40487 0.40989 0.41410 0.41996 0.42503 Eigenvalues --- 0.43236 0.44215 0.44957 0.45691 0.45960 Eigenvalues --- 0.46604 0.46682 0.46860 0.47427 0.48994 Eigenvalues --- 0.49504 0.50878 0.51671 0.52414 0.52622 Eigenvalues --- 0.54065 0.54453 0.55108 0.55953 0.57218 Eigenvalues --- 0.60304 0.65950 1.26965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.79241169D-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= 1.05107975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002953 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 0.00001 0.00001 1.78222 D21 -0.33312 0.00000 0.00000 0.00001 0.00001 -0.33311 D22 -2.41201 0.00000 0.00000 0.00001 0.00001 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31164 D24 2.85621 0.00000 0.00000 0.00000 0.00000 2.85622 D25 0.77732 -0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00004 -0.00004 -3.08792 D80 0.05419 -0.00000 0.00000 -0.00004 -0.00004 0.05415 D81 0.06450 -0.00000 0.00000 -0.00004 -0.00004 0.06445 D82 -3.07662 -0.00000 0.00000 -0.00004 -0.00004 -3.07666 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.984104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989642 6 7 0 5.148895 6.094992 1.614897 7 7 0 4.904317 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115174 9.158099 15.936213 11 6 0 5.141983 7.441121 1.432334 12 6 0 4.893851 5.982668 2.904666 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391219 3.246316 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407850 9.498253 2.323079 19 6 0 1.253122 10.183136 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705924 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323322 7.910863 0.474997 33 1 0 4.805655 5.068017 3.472743 34 1 0 1.178596 6.308523 3.205835 35 1 0 -0.319277 9.997018 1.682668 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181483 5.359938 11.990838 39 1 0 0.549058 6.204888 14.203617 40 1 0 0.635314 10.238401 12.701909 41 1 0 1.270405 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823710 5.659064 5.607467 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006568 4.650314 8 N 5.300189 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627773 11 C 7.252365 5.495360 4.847928 4.596920 5.172721 12 C 5.556667 5.620057 4.973685 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075313 6.352774 6.303235 26 C 4.677055 10.781459 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760644 12.169630 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476602 10.543411 10.553626 10.473622 32 H 8.297049 5.787350 5.420709 5.614281 6.128197 33 H 4.994115 6.004478 5.570102 2.733113 3.434787 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811813 8.814653 7.138488 7.038160 39 H 6.741424 12.805431 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951848 6.591663 6.598620 42 H 4.929375 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369193 15 C 4.484232 3.304214 2.948238 4.633136 12.044124 16 C 4.466329 3.853283 3.562977 5.554143 12.879474 17 C 5.175831 4.475803 4.551806 6.587119 13.653590 18 C 5.878879 4.697024 5.042465 6.827813 13.627424 19 C 5.858562 4.228430 4.604940 6.124825 12.875593 20 C 5.189938 3.492863 3.580411 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282517 4.214528 3.689693 5.763099 13.109403 35 H 6.717984 5.601590 6.056177 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428094 4.074917 5.627906 39 H 13.403225 12.623086 11.578193 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770040 2.560717 1.564291 0.000000 16 C 4.341062 3.969516 3.594575 2.565990 1.398191 17 C 4.840386 4.971826 4.736708 3.836324 2.398409 18 C 5.238056 5.729030 5.117692 4.364875 2.800600 19 C 5.067296 5.565224 4.441377 3.859027 2.422322 20 C 4.526780 4.649192 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999766 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360020 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487373 3.741658 3.832506 2.795766 2.180895 35 H 6.034951 6.692159 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467297 9.835039 8.168957 7.337275 8.364278 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943109 41 H 10.016141 9.045456 6.721299 5.948171 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960617 7.363560 6.287375 25 C 7.821818 8.807569 9.052834 8.396675 7.400249 26 C 8.936830 9.957274 10.296922 9.712482 8.709209 27 C 10.162037 11.118608 11.366798 10.739283 9.793527 28 C 10.404165 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263771 10.225156 9.429955 8.605567 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996517 5.235852 5.486081 5.386816 5.083806 33 H 4.296602 5.442746 6.347394 6.234886 5.235000 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065904 10.544654 10.049570 9.003873 39 H 11.040448 12.020246 12.329371 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547447 8.813573 41 H 7.487254 8.272012 8.187395 7.333487 6.476632 42 H 4.065054 5.019992 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217558 6.558841 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530007 10.881053 11.436656 10.743298 9.373941 34 H 8.925865 10.206577 10.589870 9.770300 8.426569 35 H 11.125989 12.148529 12.065371 10.938642 9.797697 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317068 9.466580 9.573210 8.551176 7.264172 43 H 7.733782 8.983285 9.337813 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975956 5.215719 3.842610 0.000000 35 H 13.269943 6.135914 7.332417 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046323 38 H 4.577035 12.501067 9.261630 8.836069 11.402331 39 H 2.671658 14.634855 11.600119 11.016273 13.111385 40 H 2.674216 13.300084 11.371110 10.291478 11.063145 41 H 4.594840 10.879702 8.942905 7.882157 8.945381 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712070 5.131586 2.761815 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698183 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662775927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3368 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000851 0.000000173 0.000000323 2 9 -0.000001393 -0.000001480 0.000000654 3 9 -0.000001342 -0.000000118 -0.000000644 4 8 0.000000090 -0.000000057 0.000000046 5 1 -0.000000053 -0.000000364 0.000000347 6 7 -0.000000855 0.000000140 -0.000000607 7 7 -0.000001373 0.000000157 -0.000000830 8 7 -0.000000673 0.000000219 -0.000000624 9 7 0.000000457 0.000000150 0.000000046 10 7 0.000001944 0.000000566 0.000000352 11 6 -0.000001431 0.000000139 -0.000000785 12 6 -0.000000715 0.000000293 -0.000000432 13 6 -0.000000566 0.000000370 -0.000000525 14 6 -0.000000467 0.000000005 -0.000000186 15 6 -0.000000789 -0.000000517 0.000000057 16 6 -0.000000928 -0.000000758 0.000000251 17 6 -0.000001326 -0.000001033 0.000000417 18 6 -0.000001717 -0.000001236 0.000000154 19 6 -0.000001788 -0.000000748 -0.000000135 20 6 -0.000001228 -0.000000339 -0.000000097 21 6 -0.000000181 0.000000041 -0.000000186 22 6 0.000000333 0.000000113 0.000000057 23 6 0.000001235 0.000000211 0.000000364 24 6 0.000000903 0.000000249 0.000000323 25 6 0.000001196 0.000000331 0.000000242 26 6 0.000001718 0.000000428 0.000000413 27 6 0.000001915 0.000000525 0.000000469 28 6 0.000001584 0.000000421 0.000000268 29 6 0.000001001 0.000000340 0.000000198 30 6 0.000000841 0.000000227 0.000000095 31 6 0.000001711 0.000000557 0.000000448 32 1 -0.000001772 0.000000025 -0.000000904 33 1 -0.000000182 0.000000284 -0.000000349 34 1 -0.000000623 -0.000000810 0.000000422 35 1 -0.000002094 -0.000001418 0.000000333 36 1 -0.000000471 0.000000084 -0.000000280 37 1 0.000001657 0.000000242 0.000000573 38 1 0.000001995 0.000000386 0.000000542 39 1 0.000002319 0.000000526 0.000000632 40 1 0.000000751 0.000000356 0.000000044 41 1 0.000000412 0.000000238 -0.000000024 42 1 -0.000000774 0.000000477 -0.000000801 43 1 -0.000000170 0.000000604 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000026 Search for a local minimum. Step number 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 88 DE= -8.64D-12 DEPred=-4.98D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00267 0.00388 0.00425 0.00671 Eigenvalues --- 0.01164 0.01514 0.01539 0.01706 0.01796 Eigenvalues --- 0.01819 0.01839 0.01956 0.02068 0.02074 Eigenvalues --- 0.02077 0.02112 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02272 Eigenvalues --- 0.02398 0.02456 0.02473 0.02516 0.02562 Eigenvalues --- 0.02645 0.04192 0.04691 0.04798 0.05482 Eigenvalues --- 0.05548 0.06387 0.06610 0.07094 0.07375 Eigenvalues --- 0.07565 0.08420 0.09383 0.11756 0.12677 Eigenvalues --- 0.15112 0.15696 0.15822 0.15945 0.15976 Eigenvalues --- 0.15999 0.16007 0.16011 0.16042 0.16156 Eigenvalues --- 0.16222 0.16463 0.18806 0.21110 0.22041 Eigenvalues --- 0.22650 0.22989 0.23120 0.23689 0.23755 Eigenvalues --- 0.23853 0.24275 0.24780 0.24830 0.24978 Eigenvalues --- 0.25063 0.25327 0.25797 0.25915 0.26414 Eigenvalues --- 0.27641 0.28665 0.32157 0.33486 0.34322 Eigenvalues --- 0.34399 0.34811 0.34989 0.35234 0.35333 Eigenvalues --- 0.35370 0.35400 0.35450 0.35582 0.35830 Eigenvalues --- 0.35876 0.36007 0.36282 0.36984 0.40338 Eigenvalues --- 0.40520 0.41061 0.41452 0.42017 0.42504 Eigenvalues --- 0.43236 0.44268 0.44996 0.45688 0.46038 Eigenvalues --- 0.46617 0.46683 0.46875 0.47448 0.49048 Eigenvalues --- 0.49527 0.50910 0.51686 0.52457 0.52725 Eigenvalues --- 0.54060 0.54429 0.55125 0.55929 0.57195 Eigenvalues --- 0.60286 0.65967 1.26973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.63942596D-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= 8.96866508D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003815 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08792 0.00000 0.00000 0.00005 0.00005 -3.08786 D80 0.05415 0.00000 0.00000 0.00005 0.00005 0.05420 D81 0.06445 0.00000 0.00000 0.00006 0.00006 0.06451 D82 -3.07666 0.00000 0.00000 0.00006 0.00006 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.942782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198774 5.352531 7.722976 2 9 0 -0.353011 7.413173 1.487240 3 9 0 2.966464 10.152439 4.811434 4 8 0 2.742683 5.923942 5.048033 5 1 0 1.796856 5.734409 4.989634 6 7 0 5.148900 6.094970 1.614914 7 7 0 4.904321 8.154300 2.517149 8 7 0 4.749818 7.200353 3.460390 9 7 0 1.889742 7.722707 8.747284 10 7 0 -0.115151 9.158089 15.936225 11 6 0 5.141992 7.441099 1.432346 12 6 0 4.893847 5.982651 2.904682 13 6 0 4.426356 7.547101 4.820152 14 6 0 2.929919 7.315457 5.138502 15 6 0 2.021644 8.094503 4.130966 16 6 0 1.198409 7.391235 3.246298 17 6 0 0.432562 8.101843 2.334543 18 6 0 0.407872 9.498275 2.323060 19 6 0 1.253138 10.183151 3.174623 20 6 0 2.054956 9.486351 4.035989 21 6 0 2.579141 7.838790 6.473702 22 6 0 2.214443 7.117886 7.595908 23 6 0 1.759236 5.500524 9.343258 24 6 0 1.640885 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061521 6.428832 12.130136 27 6 0 0.705995 6.897849 13.384433 28 6 0 0.550905 8.274385 13.592693 29 6 0 0.755627 9.173217 12.537139 30 6 0 1.110399 8.693787 11.287465 31 6 0 0.183585 8.762081 14.885461 32 1 0 5.323339 7.910837 0.475008 33 1 0 4.805645 5.068002 3.472761 34 1 0 1.178596 6.308539 3.205813 35 1 0 -0.319246 9.997046 1.682644 36 1 0 2.596124 8.916411 6.601153 37 1 0 1.599203 4.618044 9.947928 38 1 0 1.181601 5.359945 11.990864 39 1 0 0.549182 6.204890 14.203648 40 1 0 0.635212 10.238390 12.701892 41 1 0 1.270295 9.380667 10.464040 42 1 0 4.681290 8.595155 4.962327 43 1 0 5.015462 6.929209 5.502414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823700 5.659062 5.607479 4.195883 4.770214 7 N 6.501579 5.408282 3.607159 4.006563 4.650311 8 N 5.300180 5.475170 3.704118 2.859795 3.634222 9 N 2.600469 7.604866 4.749089 4.200895 4.252280 10 N 9.343124 14.555909 11.586460 11.712372 11.627777 11 C 7.252356 5.495348 4.847940 4.596916 5.172719 12 C 5.556656 5.620058 4.973695 3.037253 3.741658 13 C 4.266690 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464192 2.521484 16 C 5.019730 2.345564 3.633169 2.789978 2.478393 17 C 6.301859 1.345108 4.093970 4.176474 3.809928 18 C 7.039433 2.371748 3.628544 5.064847 4.817321 19 C 6.701987 3.619359 2.369721 4.885619 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800300 2.875088 2.392890 2.691254 22 C 1.769991 6.632861 4.186567 2.862903 2.980110 23 C 1.685351 8.356844 6.605691 4.426670 4.360064 24 C 2.559463 8.496014 6.070921 4.893695 4.867579 25 C 3.989951 9.716641 7.075311 6.352773 6.303239 26 C 4.677053 10.781515 8.429559 7.296397 7.211776 27 C 6.055451 11.955345 9.444490 8.636676 8.544953 28 C 6.760642 12.169666 9.299061 9.129058 9.056296 29 C 6.313199 11.243981 8.095258 8.401958 8.359090 30 C 5.005410 9.991294 6.892868 7.019039 6.992268 31 C 8.184571 13.476640 10.543412 10.553626 10.473626 32 H 8.297040 5.787333 5.420722 5.614276 6.128195 33 H 4.994103 6.004486 5.570111 2.733117 3.434795 34 H 4.728581 2.553337 4.533217 2.447050 1.973294 35 H 8.024809 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091735 2.206357 3.374690 3.655264 37 H 2.418547 9.121794 7.673494 5.198258 5.086258 38 H 4.387433 10.811887 8.814645 7.138486 7.038181 39 H 6.741422 12.805504 10.470916 9.418899 9.309999 40 H 7.148842 11.607190 8.228089 9.035345 9.006341 41 H 4.959978 9.332154 5.951855 6.591662 6.598605 42 H 4.929369 6.230369 2.321321 3.301655 4.062582 43 H 3.917977 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934590 6.033584 0.000000 10 N 15.562547 14.362253 13.533185 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522503 12 C 1.319534 2.205980 1.346236 6.796207 14.317632 13 C 3.592256 2.429190 1.440074 4.678420 12.115596 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633144 12.044138 16 C 4.466329 3.853272 3.562973 5.554157 12.879498 17 C 5.175833 4.475793 4.551804 6.587136 13.653622 18 C 5.878886 4.697020 5.042467 6.827828 13.627456 19 C 5.858573 4.228433 4.604946 6.124835 12.875615 20 C 5.189948 3.492867 3.580417 5.033293 12.100940 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851540 1.340486 8.896646 23 C 8.459934 7.970562 6.814773 2.304412 7.769062 24 C 8.869256 8.021122 7.003897 1.338563 6.855551 25 C 10.291813 9.329584 8.367541 2.436251 5.384959 26 C 11.286631 10.495422 9.453215 3.715340 4.829049 27 C 12.605777 11.717614 10.720571 4.856419 3.506366 28 C 13.013785 11.901023 11.020344 5.057156 2.591660 29 C 12.168462 10.892661 10.111040 4.213455 3.508884 30 C 10.799147 9.570963 8.760069 2.828939 4.829960 31 C 14.417880 13.252543 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585631 14.010031 34 H 4.282510 4.214513 3.689685 5.763115 13.109428 35 H 6.717991 5.601586 6.056178 7.743474 14.279709 36 H 6.272142 4.752649 4.177038 2.555344 9.723836 37 H 9.177188 8.868224 7.660473 3.341390 7.707835 38 H 11.132838 10.555489 9.428057 4.074914 5.627907 39 H 13.403198 12.623062 11.578163 5.820032 3.487771 40 H 12.667375 11.238226 10.562434 4.851952 3.491562 41 H 10.205215 8.824013 8.118618 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989544 43 H 3.978242 3.228778 2.077004 4.574817 11.838730 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341054 3.969517 3.594572 2.565990 1.398191 17 C 4.840379 4.971830 4.736706 3.836324 2.398410 18 C 5.238057 5.729037 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421695 22 C 6.831142 5.520468 3.575138 2.567058 3.605105 23 C 8.819943 7.177290 5.635645 4.726992 5.827999 24 C 9.022443 7.606576 5.685371 4.788728 5.745953 25 C 10.386090 9.031815 7.004749 6.157928 7.020549 26 C 11.494244 9.999740 8.124562 7.291088 8.226969 27 C 12.760312 11.322583 9.359997 8.550767 9.422822 28 C 13.024841 11.762091 9.617981 8.834738 9.577041 29 C 12.064695 10.958504 8.698874 7.932128 8.569141 30 C 10.721303 9.588315 7.357758 6.558978 7.239129 31 C 14.398510 13.170075 10.990348 10.229286 10.930842 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368100 4.164565 34 H 4.487358 3.741654 3.832502 2.795765 2.180895 35 H 6.034952 6.692166 6.194105 5.448940 3.885063 36 H 5.947651 5.248845 2.897710 2.194042 2.665968 37 H 9.645523 7.894564 6.547233 5.672514 6.789792 38 H 11.467267 9.835001 8.168917 7.337269 8.364298 39 H 13.628215 12.107524 10.241289 9.438121 10.353632 40 H 12.455463 11.499244 9.150827 8.426986 8.943110 41 H 10.016160 9.045470 6.721322 5.948176 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969521 4.258901 2.988591 22 C 4.475060 5.641386 6.060766 5.465137 4.278795 23 C 6.407983 7.592695 8.190933 7.761134 6.643898 24 C 6.518129 7.594735 7.960637 7.363572 6.287381 25 C 7.821838 8.807594 9.052858 8.396690 7.400257 26 C 8.936864 9.957319 10.296965 9.712510 8.709223 27 C 10.162072 11.118653 11.366841 10.739311 9.793542 28 C 10.404188 11.260095 11.336799 10.614740 9.749956 29 C 9.470547 10.263780 10.225166 9.429962 8.605572 30 C 8.146457 8.998037 9.027808 8.249654 7.355560 31 C 11.763470 12.570738 12.585953 11.845131 11.033479 32 H 4.996506 5.235843 5.486079 5.386823 5.083813 33 H 4.296609 5.442755 6.347404 6.234897 5.235010 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840361 3.892217 2.682865 37 H 7.263820 8.453493 9.130966 8.773132 7.671972 38 H 8.977409 10.065963 10.544709 10.049604 9.003889 39 H 11.040491 12.020303 12.329425 11.745702 10.789654 40 H 9.890993 10.587154 10.407671 9.547447 8.813576 41 H 7.487244 8.271996 8.187379 7.333476 6.476628 42 H 4.065051 5.019989 5.103279 4.179694 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856891 10.014249 11.358257 33 H 4.651906 5.283625 6.628003 7.230445 8.675836 34 H 3.870697 4.582680 6.217577 6.558860 7.926771 35 H 6.001080 7.048109 9.122709 8.859010 9.887624 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207807 4.844869 2.713530 2.746423 2.166888 39 H 8.157354 6.875236 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915338 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899154 6.108003 5.916492 7.110848 43 H 2.776040 3.502003 5.234141 5.407101 6.721352 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498057 13.747700 13.963594 12.959653 11.630610 33 H 9.529977 10.881026 11.436640 10.743295 9.373940 34 H 8.925902 10.206613 10.589893 9.770309 8.426574 35 H 11.126040 12.148581 12.065406 10.938653 9.797702 36 H 6.254016 7.325304 7.312780 6.220073 4.921226 37 H 2.886189 4.219585 5.268024 5.307093 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317041 9.466556 9.573202 8.551185 7.264183 43 H 7.733740 8.983247 9.337794 8.524620 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855325 4.163681 0.000000 34 H 11.975980 5.215702 3.842614 0.000000 35 H 13.269980 6.135912 7.332428 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509847 5.818840 37 H 6.599716 10.698032 7.239580 6.963534 10.046345 38 H 4.577036 12.501039 9.261588 8.836117 11.402397 39 H 2.671658 14.634834 11.600083 11.016319 13.111452 40 H 2.674216 13.300102 11.371116 10.291477 11.063140 41 H 4.594840 10.879721 8.942917 7.882147 8.945361 42 H 10.896137 4.584381 3.830807 4.536829 6.142230 43 H 10.712051 5.131587 2.761811 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610470 2.213232 0.000000 39 H 8.327079 4.661735 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110384 4.801784 4.301775 4.958854 2.479314 42 H 2.671492 7.083282 8.492040 10.401427 8.886609 43 H 3.318041 6.064232 7.698122 9.807332 9.053715 41 42 43 41 H 0.000000 42 H 6.520794 0.000000 43 H 6.682340 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659403204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 905 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 898 535. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000845 0.000000088 0.000000304 2 9 -0.000001357 -0.000001462 0.000000689 3 9 -0.000001268 -0.000000034 -0.000000503 4 8 -0.000000066 -0.000000106 0.000000063 5 1 0.000000080 -0.000000365 0.000000362 6 7 -0.000001073 0.000000135 -0.000000613 7 7 -0.000001269 0.000000196 -0.000000790 8 7 -0.000000905 0.000000298 -0.000000658 9 7 0.000000447 0.000000194 0.000000010 10 7 0.000001906 0.000000584 0.000000402 11 6 -0.000001356 0.000000110 -0.000000732 12 6 -0.000000454 0.000000229 -0.000000498 13 6 -0.000000574 0.000000336 -0.000000611 14 6 -0.000000321 0.000000017 -0.000000161 15 6 -0.000000905 -0.000000428 -0.000000021 16 6 -0.000000885 -0.000000761 0.000000284 17 6 -0.000001367 -0.000001176 0.000000366 18 6 -0.000001769 -0.000001068 0.000000255 19 6 -0.000001700 -0.000000790 -0.000000100 20 6 -0.000001332 -0.000000453 -0.000000357 21 6 -0.000000191 0.000000071 -0.000000197 22 6 0.000000286 0.000000102 0.000000133 23 6 0.000001280 0.000000230 0.000000354 24 6 0.000000974 0.000000202 0.000000259 25 6 0.000001148 0.000000325 0.000000273 26 6 0.000001706 0.000000371 0.000000439 27 6 0.000001874 0.000000451 0.000000510 28 6 0.000001552 0.000000441 0.000000352 29 6 0.000001039 0.000000393 0.000000148 30 6 0.000000841 0.000000295 0.000000118 31 6 0.000001784 0.000000507 0.000000329 32 1 -0.000001794 0.000000028 -0.000000859 33 1 -0.000000180 0.000000288 -0.000000334 34 1 -0.000000605 -0.000000779 0.000000459 35 1 -0.000002061 -0.000001445 0.000000322 36 1 -0.000000462 0.000000096 -0.000000299 37 1 0.000001650 0.000000251 0.000000535 38 1 0.000001955 0.000000430 0.000000583 39 1 0.000002311 0.000000539 0.000000599 40 1 0.000000769 0.000000348 0.000000039 41 1 0.000000427 0.000000228 -0.000000001 42 1 -0.000000804 0.000000448 -0.000000803 43 1 -0.000000177 0.000000640 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 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 0.000000022 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 89 DE= 2.09D-11 DEPred=-6.94D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 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 --- 0.00108 0.00273 0.00369 0.00420 0.00652 Eigenvalues --- 0.01163 0.01509 0.01540 0.01707 0.01798 Eigenvalues --- 0.01823 0.01839 0.01941 0.02066 0.02074 Eigenvalues --- 0.02077 0.02118 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02272 Eigenvalues --- 0.02404 0.02459 0.02482 0.02517 0.02565 Eigenvalues --- 0.02634 0.04186 0.04672 0.04793 0.05469 Eigenvalues --- 0.05541 0.06370 0.06603 0.07130 0.07380 Eigenvalues --- 0.07558 0.08421 0.09372 0.11790 0.12685 Eigenvalues --- 0.15152 0.15674 0.15817 0.15946 0.15969 Eigenvalues --- 0.15999 0.16007 0.16011 0.16038 0.16148 Eigenvalues --- 0.16209 0.16467 0.18784 0.21110 0.22042 Eigenvalues --- 0.22651 0.22999 0.23129 0.23651 0.23708 Eigenvalues --- 0.23855 0.24242 0.24764 0.24830 0.24963 Eigenvalues --- 0.25049 0.25338 0.25794 0.25907 0.26398 Eigenvalues --- 0.27632 0.28656 0.32151 0.33479 0.34298 Eigenvalues --- 0.34423 0.34802 0.34990 0.35232 0.35332 Eigenvalues --- 0.35369 0.35402 0.35449 0.35581 0.35831 Eigenvalues --- 0.35867 0.36003 0.36157 0.36970 0.40321 Eigenvalues --- 0.40481 0.40997 0.41406 0.42001 0.42503 Eigenvalues --- 0.43247 0.44216 0.44948 0.45693 0.45954 Eigenvalues --- 0.46606 0.46683 0.46862 0.47430 0.49001 Eigenvalues --- 0.49505 0.50878 0.51670 0.52416 0.52614 Eigenvalues --- 0.54075 0.54464 0.55102 0.55935 0.57228 Eigenvalues --- 0.60312 0.65964 1.26965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.04172296D-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= 1.08201239D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003926 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 -0.00000 0.00000 0.00001 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00001 0.00001 -1.08220 D43 -2.17875 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00006 -0.00006 -3.08792 D80 0.05420 -0.00000 0.00000 -0.00006 -0.00006 0.05415 D81 0.06451 -0.00000 0.00000 -0.00006 -0.00006 0.06445 D82 -3.07661 -0.00000 0.00000 -0.00006 -0.00006 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.979478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722982 2 9 0 -0.353032 7.413143 1.487273 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796883 5.734397 4.989642 6 7 0 5.148894 6.094993 1.614896 7 7 0 4.904317 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889753 7.722704 8.747285 10 7 0 -0.115174 9.158099 15.936213 11 6 0 5.141983 7.441122 1.432334 12 6 0 4.893850 5.982669 2.904665 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407850 9.498252 2.323079 19 6 0 1.253122 10.183135 3.174632 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061453 6.428830 12.130120 27 6 0 0.705922 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755683 9.173225 12.537147 30 6 0 1.110461 8.693792 11.287476 31 6 0 0.183567 8.762089 14.885452 32 1 0 5.323322 7.910865 0.474996 33 1 0 4.805654 5.068017 3.472741 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997017 1.682668 36 1 0 2.596138 8.916408 6.601154 37 1 0 1.599225 4.618041 9.947932 38 1 0 1.181480 5.359938 11.990838 39 1 0 0.549055 6.204888 14.203616 40 1 0 0.635317 10.238402 12.701910 41 1 0 1.270409 9.380674 10.464063 42 1 0 4.681293 8.595167 4.962318 43 1 0 5.015483 6.929222 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659063 5.607466 4.195885 4.770212 7 N 6.501588 5.408297 3.607148 4.006568 4.650315 8 N 5.300190 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555869 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847928 4.596921 5.172721 12 C 5.556667 5.620055 4.973685 3.037253 3.741653 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495987 6.070923 4.893695 4.867576 25 C 3.989952 9.716609 7.075313 6.352773 6.303235 26 C 4.677055 10.781457 8.429564 7.296398 7.211762 27 C 6.055453 11.955286 9.444493 8.636676 8.544941 28 C 6.760644 12.169629 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476601 10.543411 10.553626 10.473622 32 H 8.297049 5.787351 5.420709 5.614281 6.128198 33 H 4.994115 6.004476 5.570101 2.733112 3.434785 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811811 8.814654 7.138488 7.038159 39 H 6.741424 12.805429 10.470921 9.418900 9.309982 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484232 3.304215 2.948237 4.633136 12.044124 16 C 4.466329 3.853284 3.562977 5.554142 12.879473 17 C 5.175830 4.475804 4.551806 6.587119 13.653590 18 C 5.878877 4.697024 5.042464 6.827813 13.627424 19 C 5.858560 4.228430 4.604939 6.124825 12.875593 20 C 5.189936 3.492862 3.580411 5.033288 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495441 9.453239 3.715342 4.829049 27 C 12.605798 11.717631 10.720593 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282517 4.214530 3.689692 5.763099 13.109402 35 H 6.717981 5.601590 6.056176 7.743457 14.279670 36 H 6.272138 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868233 7.660484 3.341391 7.707840 38 H 11.132873 10.555521 9.428095 4.074918 5.627906 39 H 13.403226 12.623086 11.578194 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574830 11.838749 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770039 2.560717 1.564291 0.000000 16 C 4.341063 3.969515 3.594575 2.565990 1.398191 17 C 4.840386 4.971825 4.736707 3.836324 2.398409 18 C 5.238055 5.729028 5.117691 4.364875 2.800600 19 C 5.067295 5.565223 4.441376 3.859027 2.422322 20 C 4.526779 4.649191 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177303 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494263 9.999767 8.124589 7.291091 8.226952 27 C 12.760329 11.322607 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929601 33 H 3.147699 1.080313 2.846972 3.368095 4.164556 34 H 4.487374 3.741657 3.832506 2.795765 2.180895 35 H 6.034950 6.692157 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467298 9.835040 8.168958 7.337276 8.364277 39 H 13.628240 12.107556 10.241322 9.438125 10.353611 40 H 12.455447 11.499233 9.150812 8.426980 8.943109 41 H 10.016141 9.045455 6.721299 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287375 25 C 7.821817 8.807569 9.052834 8.396675 7.400249 26 C 8.936829 9.957273 10.296922 9.712482 8.709209 27 C 10.162036 11.118607 11.366797 10.739283 9.793527 28 C 10.404165 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263770 10.225157 9.429956 8.605567 30 C 8.146452 8.998032 9.027803 8.249651 7.355557 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996517 5.235853 5.486080 5.386815 5.083805 33 H 4.296600 5.442744 6.347392 6.234884 5.234998 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977363 10.065903 10.544653 10.049570 9.003873 39 H 11.040446 12.020244 12.329370 11.745666 10.789636 40 H 9.890994 10.587157 10.407675 9.547448 8.813574 41 H 7.487255 8.272013 8.187396 7.333488 6.476632 42 H 4.065054 5.019992 5.103280 4.179693 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014254 11.358261 33 H 4.651906 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582668 6.217558 6.558840 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234160 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747714 13.963596 12.959644 11.630602 33 H 9.530008 10.881054 11.436656 10.743298 9.373941 34 H 8.925863 10.206576 10.589869 9.770300 8.426569 35 H 11.125989 12.148528 12.065371 10.938642 9.797698 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466581 9.573210 8.551175 7.264172 43 H 7.733783 8.983287 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215721 3.842608 0.000000 35 H 13.269943 6.135913 7.332415 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698042 7.239596 6.963513 10.046323 38 H 4.577035 12.501068 9.261632 8.836067 11.402330 39 H 2.671658 14.634855 11.600120 11.016272 13.111384 40 H 2.674216 13.300084 11.371110 10.291478 11.063146 41 H 4.594840 10.879701 8.942905 7.882157 8.945383 42 H 10.896145 4.584379 3.830808 4.536834 6.142230 43 H 10.712071 5.131586 2.761816 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492084 10.401462 8.886587 43 H 3.318041 6.064250 7.698185 9.807385 9.053699 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662937956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000056 -0.000032 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2619 2486. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000847 0.000000185 0.000000336 2 9 -0.000001398 -0.000001485 0.000000642 3 9 -0.000001356 -0.000000137 -0.000000664 4 8 0.000000114 -0.000000056 0.000000034 5 1 -0.000000071 -0.000000362 0.000000350 6 7 -0.000000833 0.000000142 -0.000000627 7 7 -0.000001385 0.000000139 -0.000000840 8 7 -0.000000647 0.000000205 -0.000000624 9 7 0.000000463 0.000000144 0.000000038 10 7 0.000001950 0.000000563 0.000000345 11 6 -0.000001436 0.000000153 -0.000000795 12 6 -0.000000740 0.000000313 -0.000000403 13 6 -0.000000578 0.000000366 -0.000000501 14 6 -0.000000490 0.000000028 -0.000000197 15 6 -0.000000761 -0.000000556 0.000000093 16 6 -0.000000934 -0.000000744 0.000000239 17 6 -0.000001318 -0.000001007 0.000000427 18 6 -0.000001707 -0.000001265 0.000000145 19 6 -0.000001802 -0.000000736 -0.000000137 20 6 -0.000001209 -0.000000315 -0.000000073 21 6 -0.000000181 0.000000033 -0.000000207 22 6 0.000000335 0.000000119 0.000000067 23 6 0.000001235 0.000000211 0.000000348 24 6 0.000000885 0.000000250 0.000000355 25 6 0.000001203 0.000000340 0.000000233 26 6 0.000001722 0.000000433 0.000000398 27 6 0.000001916 0.000000545 0.000000472 28 6 0.000001592 0.000000411 0.000000249 29 6 0.000000994 0.000000336 0.000000215 30 6 0.000000845 0.000000204 0.000000083 31 6 0.000001698 0.000000566 0.000000469 32 1 -0.000001768 0.000000023 -0.000000912 33 1 -0.000000183 0.000000284 -0.000000347 34 1 -0.000000629 -0.000000814 0.000000423 35 1 -0.000002103 -0.000001417 0.000000336 36 1 -0.000000473 0.000000086 -0.000000275 37 1 0.000001659 0.000000238 0.000000577 38 1 0.000001999 0.000000380 0.000000537 39 1 0.000002320 0.000000524 0.000000635 40 1 0.000000749 0.000000356 0.000000045 41 1 0.000000411 0.000000241 -0.000000027 42 1 -0.000000764 0.000000482 -0.000000802 43 1 -0.000000167 0.000000598 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 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 90 DE= -1.55D-11 DEPred=-8.98D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 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 --- 0.00089 0.00267 0.00388 0.00426 0.00672 Eigenvalues --- 0.01164 0.01515 0.01539 0.01706 0.01796 Eigenvalues --- 0.01815 0.01839 0.01957 0.02069 0.02073 Eigenvalues --- 0.02078 0.02112 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02196 0.02211 0.02217 0.02273 Eigenvalues --- 0.02400 0.02457 0.02475 0.02515 0.02566 Eigenvalues --- 0.02648 0.04195 0.04695 0.04799 0.05485 Eigenvalues --- 0.05550 0.06390 0.06610 0.07087 0.07377 Eigenvalues --- 0.07567 0.08420 0.09384 0.11750 0.12675 Eigenvalues --- 0.15105 0.15695 0.15820 0.15947 0.15976 Eigenvalues --- 0.15999 0.16007 0.16012 0.16043 0.16156 Eigenvalues --- 0.16224 0.16470 0.18802 0.21093 0.22041 Eigenvalues --- 0.22650 0.22987 0.23122 0.23690 0.23761 Eigenvalues --- 0.23850 0.24278 0.24780 0.24836 0.24979 Eigenvalues --- 0.25066 0.25332 0.25799 0.25915 0.26414 Eigenvalues --- 0.27643 0.28674 0.32157 0.33489 0.34325 Eigenvalues --- 0.34398 0.34811 0.34989 0.35234 0.35333 Eigenvalues --- 0.35370 0.35400 0.35450 0.35583 0.35831 Eigenvalues --- 0.35878 0.36008 0.36296 0.36985 0.40345 Eigenvalues --- 0.40522 0.41088 0.41454 0.42027 0.42505 Eigenvalues --- 0.43240 0.44276 0.44998 0.45689 0.46050 Eigenvalues --- 0.46619 0.46685 0.46882 0.47456 0.49067 Eigenvalues --- 0.49538 0.50925 0.51688 0.52463 0.52749 Eigenvalues --- 0.54065 0.54430 0.55111 0.55909 0.57196 Eigenvalues --- 0.60286 0.65982 1.26971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.35912363D-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= 8.88275141D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004705 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00001 -0.00001 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33311 D22 -2.41200 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92194 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00001 -0.00001 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00001 -0.00001 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00001 -0.00001 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00001 0.00001 -3.03484 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03884 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00001 -0.00001 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00482 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12959 D78 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D79 -3.08792 0.00000 0.00000 0.00007 0.00007 -3.08785 D80 0.05415 0.00000 0.00000 0.00007 0.00007 0.05421 D81 0.06445 0.00000 0.00000 0.00007 0.00007 0.06452 D82 -3.07667 0.00000 0.00000 0.00007 0.00007 -3.07660 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.043381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198769 5.352532 7.722975 2 9 0 -0.353006 7.413178 1.487232 3 9 0 2.966464 10.152440 4.811435 4 8 0 2.742677 5.923942 5.048032 5 1 0 1.796850 5.734411 4.989633 6 7 0 5.148900 6.094967 1.614917 7 7 0 4.904323 8.154297 2.517151 8 7 0 4.749817 7.200350 3.460393 9 7 0 1.889739 7.722707 8.747284 10 7 0 -0.115146 9.158087 15.936228 11 6 0 5.141994 7.441095 1.432349 12 6 0 4.893844 5.982649 2.904685 13 6 0 4.426353 7.547099 4.820153 14 6 0 2.929915 7.315457 5.138502 15 6 0 2.021643 8.094505 4.130964 16 6 0 1.198410 7.391238 3.246294 17 6 0 0.432566 8.101847 2.334538 18 6 0 0.407877 9.498279 2.323054 19 6 0 1.253143 10.183154 3.174620 20 6 0 2.054957 9.486353 4.035987 21 6 0 2.579137 7.838791 6.473702 22 6 0 2.214439 7.117887 7.595908 23 6 0 1.759233 5.500524 9.343258 24 6 0 1.640883 6.844520 9.726369 25 6 0 1.266475 7.318413 11.067501 26 6 0 1.061534 6.428832 12.130140 27 6 0 0.706010 6.897849 13.384438 28 6 0 0.550908 8.274384 13.592695 29 6 0 0.755616 9.173216 12.537138 30 6 0 1.110387 8.693786 11.287463 31 6 0 0.183589 8.762079 14.885464 32 1 0 5.323343 7.910834 0.475012 33 1 0 4.805640 5.068000 3.472763 34 1 0 1.178596 6.308542 3.205809 35 1 0 -0.319238 9.997051 1.682636 36 1 0 2.596121 8.916411 6.601153 37 1 0 1.599199 4.618044 9.947928 38 1 0 1.181625 5.359946 11.990870 39 1 0 0.549208 6.204890 14.203654 40 1 0 0.635191 10.238388 12.701889 41 1 0 1.270273 9.380666 10.464036 42 1 0 4.681288 8.595153 4.962329 43 1 0 5.015458 6.929206 5.502416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045730 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947764 4.241020 0.000000 5 H 2.789002 4.439251 4.573700 0.966396 0.000000 6 N 6.823698 5.659060 5.607480 4.195884 4.770215 7 N 6.501578 5.408281 3.607161 4.006564 4.650312 8 N 5.300178 5.475168 3.704119 2.859795 3.634222 9 N 2.600469 7.604871 4.749089 4.200895 4.252280 10 N 9.343124 14.555918 11.586461 11.712372 11.627778 11 C 7.252355 5.495346 4.847942 4.596916 5.172720 12 C 5.556654 5.620056 4.973696 3.037253 3.741658 13 C 4.266689 5.828257 2.986496 2.349751 3.198257 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522426 3.618354 2.364493 2.464192 2.521485 16 C 5.019733 2.345564 3.633169 2.789978 2.478394 17 C 6.301862 1.345108 4.093970 4.176474 3.809928 18 C 7.039436 2.371748 3.628544 5.064847 4.817322 19 C 6.701989 3.619359 2.369721 4.885619 4.835411 20 C 5.541032 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800301 2.875087 2.392890 2.691254 22 C 1.769992 6.632865 4.186567 2.862902 2.980110 23 C 1.685351 8.356850 6.605691 4.426670 4.360065 24 C 2.559463 8.496020 6.070921 4.893695 4.867580 25 C 3.989951 9.716648 7.075311 6.352773 6.303240 26 C 4.677053 10.781528 8.429558 7.296397 7.211779 27 C 6.055451 11.955358 9.444490 8.636675 8.544956 28 C 6.760642 12.169674 9.299061 9.129058 9.056297 29 C 6.313199 11.243985 8.095259 8.401958 8.359090 30 C 5.005410 9.991297 6.892869 7.019039 6.992267 31 C 8.184571 13.476649 10.543413 10.553626 10.473627 32 H 8.297039 5.787331 5.420724 5.614276 6.128195 33 H 4.994100 6.004484 5.570112 2.733117 3.434795 34 H 4.728584 2.553337 4.533217 2.447050 1.973295 35 H 8.024812 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091736 2.206357 3.374690 3.655264 37 H 2.418547 9.121800 7.673494 5.198258 5.086259 38 H 4.387432 10.811903 8.814643 7.138485 7.038185 39 H 6.741422 12.805520 10.470915 9.418899 9.310003 40 H 7.148842 11.607190 8.228091 9.035345 9.006339 41 H 4.959978 9.332152 5.951857 6.591662 6.598602 42 H 4.929367 6.230368 2.321321 3.301655 4.062582 43 H 3.917974 6.721334 3.881375 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934590 6.033583 0.000000 10 N 15.562546 14.362252 13.533184 7.600053 0.000000 11 C 1.358470 1.319826 2.079597 8.010289 15.522502 12 C 1.319534 2.205980 1.346236 6.796206 14.317629 13 C 3.592256 2.429190 1.440074 4.678419 12.115594 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484236 3.304211 2.948239 4.633146 12.044141 16 C 4.466327 3.853271 3.562972 5.554160 12.879504 17 C 5.175831 4.475791 4.551803 6.587140 13.653630 18 C 5.878885 4.697019 5.042466 6.827832 13.627464 19 C 5.858572 4.228433 4.604945 6.124838 12.875621 20 C 5.189948 3.492867 3.580417 5.033295 12.100943 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740154 5.839811 4.851539 1.340486 8.896647 23 C 8.459932 7.970560 6.814771 2.304412 7.769062 24 C 8.869254 8.021121 7.003895 1.338563 6.855551 25 C 10.291812 9.329583 8.367539 2.436251 5.384959 26 C 11.286626 10.495418 9.453210 3.715340 4.829049 27 C 12.605773 11.717611 10.720567 4.856419 3.506367 28 C 13.013784 11.901022 11.020342 5.057156 2.591660 29 C 12.168462 10.892663 10.111041 4.213455 3.508884 30 C 10.799148 9.570965 8.760071 2.828939 4.829960 31 C 14.417878 13.252542 12.402487 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958544 16.437215 33 H 2.150368 3.232362 2.133117 6.585629 14.010029 34 H 4.282507 4.214511 3.689683 5.763118 13.109433 35 H 6.717989 5.601584 6.056177 7.743479 14.279719 36 H 6.272143 4.752650 4.177038 2.555344 9.723837 37 H 9.177186 8.868222 7.660470 3.341390 7.707834 38 H 11.132831 10.555483 9.428050 4.074913 5.627907 39 H 13.403192 12.623057 11.578158 5.820032 3.487771 40 H 12.667377 11.238229 10.562437 4.851952 3.491562 41 H 10.205218 8.824017 8.118622 2.465726 5.649231 42 H 4.204136 2.494593 2.050850 4.783282 11.989542 43 H 3.978242 3.228778 2.077004 4.574814 11.838726 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547363 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341053 3.969516 3.594572 2.565990 1.398191 17 C 4.840378 4.971828 4.736705 3.836324 2.398410 18 C 5.238056 5.729036 5.117691 4.364875 2.800600 19 C 5.067303 5.565233 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421696 22 C 6.831142 5.520467 3.575136 2.567058 3.605106 23 C 8.819941 7.177287 5.635643 4.726992 5.828002 24 C 9.022441 7.606573 5.685368 4.788728 5.745955 25 C 10.386089 9.031813 7.004747 6.157928 7.020551 26 C 11.494240 9.999735 8.124557 7.291087 8.226973 27 C 12.760309 11.322578 9.359992 8.550767 9.422826 28 C 13.024840 11.762088 9.617979 8.834739 9.577044 29 C 12.064696 10.958504 8.698875 7.932129 8.569143 30 C 10.721304 9.588315 7.357759 6.558979 7.239131 31 C 14.398509 13.170073 10.990346 10.229286 10.930845 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487356 3.741651 3.832501 2.795765 2.180895 35 H 6.034950 6.692164 6.194104 5.448940 3.885063 36 H 5.947652 5.248845 2.897711 2.194042 2.665969 37 H 9.645522 7.894562 6.547231 5.672514 6.789794 38 H 11.467261 9.834994 8.168909 7.337267 8.364303 39 H 13.628211 12.107517 10.241283 9.438121 10.353637 40 H 12.455466 11.499246 9.150830 8.426987 8.943111 41 H 10.016164 9.045473 6.721326 5.948178 6.505888 42 H 3.742307 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767485 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538768 4.670080 4.969522 4.258902 2.988591 22 C 4.475062 5.641389 6.060769 5.465139 4.278797 23 C 6.407987 7.592700 8.190938 7.761137 6.643900 24 C 6.518133 7.594740 7.960642 7.363575 6.287383 25 C 7.821842 8.807600 9.052864 8.396695 7.400260 26 C 8.936872 9.957329 10.296975 9.712517 8.709226 27 C 10.162079 11.118663 11.366852 10.739319 9.793546 28 C 10.404193 11.260102 11.336807 10.614746 9.749959 29 C 9.470549 10.263783 10.225170 9.429966 8.605574 30 C 8.146459 8.998040 9.027811 8.249656 7.355561 31 C 11.763475 12.570746 12.585962 11.845137 11.033482 32 H 4.996505 5.235841 5.486078 5.386823 5.083813 33 H 4.296607 5.442754 6.347403 6.234896 5.235009 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941425 4.852679 4.840362 3.892217 2.682865 37 H 7.263823 8.453498 9.130971 8.773135 7.671974 38 H 8.977418 10.065976 10.544721 10.049613 9.003894 39 H 11.040500 12.020316 12.329438 11.745710 10.789659 40 H 9.890994 10.587154 10.407672 9.547448 8.813577 41 H 7.487242 8.271994 8.187377 7.333476 6.476628 42 H 4.065050 5.019988 5.103278 4.179693 2.924032 43 H 4.457961 5.693280 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415088 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546918 4.969586 3.755921 2.420971 30 C 5.104953 4.162928 3.794451 2.477544 1.401569 31 C 8.794820 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856889 10.014248 11.358256 33 H 4.651906 5.283624 6.628000 7.230442 8.675834 34 H 3.870698 4.582683 6.217581 6.558864 7.926775 35 H 6.001082 7.048113 9.122715 8.859017 9.887632 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942132 38 H 6.207806 4.844869 2.713530 2.746423 2.166888 39 H 8.157353 6.875236 5.058038 4.652630 3.404389 40 H 6.951784 6.188909 5.915338 4.624227 3.405289 41 H 4.473620 3.773298 4.068259 2.667122 2.148737 42 H 2.697289 3.899153 6.108000 5.916490 7.110846 43 H 2.776040 3.502001 5.234137 5.407097 6.721348 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498054 13.747698 13.963593 12.959654 11.630612 33 H 9.529972 10.881020 11.436637 10.743295 9.373940 34 H 8.925909 10.206621 10.589898 9.770311 8.426576 35 H 11.126053 12.148594 12.065415 10.938657 9.797706 36 H 6.254015 7.325303 7.312781 6.220075 4.921227 37 H 2.886189 4.219585 5.268023 5.307092 4.317981 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317035 9.466551 9.573200 8.551186 7.264185 43 H 7.733732 8.983239 9.337790 8.524620 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323277 0.000000 33 H 12.855322 4.163681 0.000000 34 H 11.975985 5.215700 3.842611 0.000000 35 H 13.269990 6.135910 7.332427 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509847 5.818841 37 H 6.599715 10.698030 7.239577 6.963538 10.046351 38 H 4.577036 12.501034 9.261580 8.836127 11.402413 39 H 2.671658 14.634830 11.600076 11.016328 13.111468 40 H 2.674216 13.300105 11.371117 10.291477 11.063142 41 H 4.594840 10.879724 8.942919 7.882145 8.945360 42 H 10.896135 4.584381 3.830807 4.536828 6.142229 43 H 10.712047 5.131587 2.761812 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610469 2.213233 0.000000 39 H 8.327078 4.661735 2.451591 0.000000 40 H 6.543076 6.332604 4.960174 4.304857 0.000000 41 H 4.110386 4.801783 4.301775 4.958854 2.479314 42 H 2.671492 7.083280 8.492031 10.401420 8.886614 43 H 3.318041 6.064228 7.698109 9.807322 9.053719 41 42 43 41 H 0.000000 42 H 6.520800 0.000000 43 H 6.682345 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167532 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5658737766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000066 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 905 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3200 998. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 0.000000839 0.000000093 0.000000313 2 9 -0.000001355 -0.000001464 0.000000681 3 9 -0.000001273 -0.000000043 -0.000000502 4 8 -0.000000056 -0.000000098 0.000000047 5 1 0.000000072 -0.000000364 0.000000365 6 7 -0.000001086 0.000000139 -0.000000638 7 7 -0.000001268 0.000000188 -0.000000791 8 7 -0.000000909 0.000000297 -0.000000676 9 7 0.000000451 0.000000200 -0.000000011 10 7 0.000001907 0.000000583 0.000000398 11 6 -0.000001350 0.000000115 -0.000000725 12 6 -0.000000438 0.000000242 -0.000000473 13 6 -0.000000599 0.000000324 -0.000000606 14 6 -0.000000317 0.000000038 -0.000000165 15 6 -0.000000891 -0.000000461 0.000000009 16 6 -0.000000883 -0.000000749 0.000000279 17 6 -0.000001366 -0.000001168 0.000000369 18 6 -0.000001761 -0.000001069 0.000000265 19 6 -0.000001711 -0.000000797 -0.000000104 20 6 -0.000001322 -0.000000438 -0.000000367 21 6 -0.000000190 0.000000071 -0.000000238 22 6 0.000000278 0.000000094 0.000000173 23 6 0.000001296 0.000000230 0.000000328 24 6 0.000000969 0.000000193 0.000000292 25 6 0.000001145 0.000000341 0.000000264 26 6 0.000001707 0.000000369 0.000000428 27 6 0.000001865 0.000000467 0.000000521 28 6 0.000001556 0.000000427 0.000000344 29 6 0.000001040 0.000000395 0.000000162 30 6 0.000000848 0.000000275 0.000000104 31 6 0.000001780 0.000000512 0.000000342 32 1 -0.000001794 0.000000026 -0.000000861 33 1 -0.000000183 0.000000282 -0.000000327 34 1 -0.000000611 -0.000000781 0.000000466 35 1 -0.000002067 -0.000001449 0.000000326 36 1 -0.000000463 0.000000104 -0.000000295 37 1 0.000001648 0.000000245 0.000000533 38 1 0.000001950 0.000000428 0.000000584 39 1 0.000002309 0.000000539 0.000000598 40 1 0.000000771 0.000000348 0.000000040 41 1 0.000000430 0.000000230 -0.000000002 42 1 -0.000000797 0.000000449 -0.000000806 43 1 -0.000000173 0.000000637 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000028 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 91 DE= -2.27D-12 DEPred=-1.04D-11 R= 2.18D-01 Trust test= 2.18D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 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 --- 0.00111 0.00274 0.00365 0.00421 0.00650 Eigenvalues --- 0.01162 0.01509 0.01540 0.01707 0.01797 Eigenvalues --- 0.01816 0.01839 0.01940 0.02066 0.02074 Eigenvalues --- 0.02077 0.02120 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02273 Eigenvalues --- 0.02405 0.02460 0.02487 0.02517 0.02574 Eigenvalues --- 0.02633 0.04187 0.04676 0.04793 0.05471 Eigenvalues --- 0.05542 0.06366 0.06602 0.07133 0.07384 Eigenvalues --- 0.07557 0.08422 0.09369 0.11798 0.12686 Eigenvalues --- 0.15155 0.15667 0.15813 0.15948 0.15968 Eigenvalues --- 0.15999 0.16007 0.16013 0.16039 0.16146 Eigenvalues --- 0.16208 0.16475 0.18780 0.21090 0.22042 Eigenvalues --- 0.22651 0.22999 0.23131 0.23642 0.23707 Eigenvalues --- 0.23854 0.24241 0.24759 0.24834 0.24962 Eigenvalues --- 0.25049 0.25347 0.25795 0.25905 0.26395 Eigenvalues --- 0.27630 0.28666 0.32146 0.33480 0.34292 Eigenvalues --- 0.34425 0.34801 0.34991 0.35232 0.35332 Eigenvalues --- 0.35369 0.35403 0.35449 0.35581 0.35831 Eigenvalues --- 0.35866 0.36003 0.36142 0.36969 0.40320 Eigenvalues --- 0.40475 0.41008 0.41400 0.42002 0.42502 Eigenvalues --- 0.43258 0.44226 0.44940 0.45696 0.45952 Eigenvalues --- 0.46610 0.46685 0.46864 0.47434 0.49011 Eigenvalues --- 0.49507 0.50881 0.51668 0.52415 0.52607 Eigenvalues --- 0.54083 0.54474 0.55090 0.55919 0.57236 Eigenvalues --- 0.60313 0.65967 1.26966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.64290569D-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= 1.10590207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004807 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00001 0.00001 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03884 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12959 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D79 -3.08785 -0.00000 0.00000 -0.00007 -0.00007 -3.08792 D80 0.05421 -0.00000 0.00000 -0.00007 -0.00007 0.05415 D81 0.06452 -0.00000 0.00000 -0.00007 -0.00007 0.06445 D82 -3.07660 -0.00000 0.00000 -0.00007 -0.00007 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00001 -0.00001 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00001 0.00001 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.379166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198799 5.352529 7.722982 2 9 0 -0.353032 7.413142 1.487274 3 9 0 2.966460 10.152436 4.811428 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796884 5.734397 4.989642 6 7 0 5.148893 6.094994 1.614895 7 7 0 4.904317 8.154319 2.517140 8 7 0 4.749821 7.200368 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141983 7.441123 1.432333 12 6 0 4.893849 5.982669 2.904665 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929935 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391217 3.246317 17 6 0 0.432546 8.101819 2.334567 18 6 0 0.407850 9.498251 2.323079 19 6 0 1.253121 10.183134 3.174631 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214462 7.117884 7.595912 23 6 0 1.759254 5.500522 9.343262 24 6 0 1.640895 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061452 6.428830 12.130119 27 6 0 0.705920 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755685 9.173225 12.537148 30 6 0 1.110463 8.693792 11.287476 31 6 0 0.183567 8.762089 14.885452 32 1 0 5.323323 7.910866 0.474996 33 1 0 4.805652 5.068018 3.472740 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997016 1.682667 36 1 0 2.596139 8.916408 6.601155 37 1 0 1.599226 4.618041 9.947932 38 1 0 1.181477 5.359938 11.990837 39 1 0 0.549051 6.204888 14.203616 40 1 0 0.635319 10.238402 12.701910 41 1 0 1.270412 9.380674 10.464063 42 1 0 4.681293 8.595167 4.962318 43 1 0 5.015483 6.929223 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788847 4.947766 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659062 5.607466 4.195885 4.770211 7 N 6.501588 5.408298 3.607148 4.006569 4.650315 8 N 5.300190 5.475174 3.704108 2.859797 3.634220 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847927 4.596921 5.172721 12 C 5.556668 5.620054 4.973684 3.037253 3.741653 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478389 17 C 6.301846 1.345108 4.093971 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980109 23 C 1.685351 8.356818 6.605692 4.426670 4.360059 24 C 2.559463 8.495987 6.070923 4.893695 4.867576 25 C 3.989952 9.716609 7.075313 6.352773 6.303235 26 C 4.677055 10.781456 8.429564 7.296397 7.211762 27 C 6.055453 11.955285 9.444494 8.636676 8.544941 28 C 6.760644 12.169628 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992275 31 C 8.184573 13.476601 10.543410 10.553626 10.473622 32 H 8.297050 5.787351 5.420708 5.614282 6.128198 33 H 4.994115 6.004474 5.570101 2.733111 3.434784 34 H 4.728566 2.553337 4.533218 2.447051 1.973287 35 H 8.024797 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198257 5.086252 38 H 4.387436 10.811809 8.814654 7.138488 7.038159 39 H 6.741424 12.805428 10.470921 9.418899 9.309981 40 H 7.148843 11.607196 8.228081 9.035344 9.006352 41 H 4.959978 9.332176 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917992 6.721337 3.881371 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362256 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346237 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484231 3.304215 2.948237 4.633136 12.044124 16 C 4.466328 3.853285 3.562976 5.554142 12.879473 17 C 5.175829 4.475804 4.551805 6.587119 13.653589 18 C 5.878875 4.697024 5.042463 6.827813 13.627424 19 C 5.858558 4.228430 4.604938 6.124825 12.875593 20 C 5.189935 3.492862 3.580410 5.033288 12.100927 21 C 5.766488 4.600036 3.768221 2.378638 9.926685 22 C 6.740160 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003907 1.338563 6.855551 25 C 10.291823 9.329590 8.367551 2.436251 5.384959 26 C 11.286654 10.495442 9.453240 3.715342 4.829049 27 C 12.605798 11.717632 10.720594 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252547 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958547 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282516 4.214530 3.689692 5.763099 13.109402 35 H 6.717980 5.601590 6.056175 7.743457 14.279671 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132874 10.555522 9.428096 4.074918 5.627906 39 H 13.403227 12.623087 11.578194 5.820034 3.487771 40 H 12.667363 11.238206 10.562418 4.851948 3.491562 41 H 10.205199 8.823990 8.118598 2.465721 5.649231 42 H 4.204135 2.494590 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317946 3.259343 1.547362 0.000000 15 C 4.176848 3.770038 2.560717 1.564292 0.000000 16 C 4.341063 3.969514 3.594575 2.565990 1.398191 17 C 4.840386 4.971824 4.736707 3.836324 2.398409 18 C 5.238055 5.729027 5.117691 4.364875 2.800600 19 C 5.067294 5.565221 4.441376 3.859027 2.422322 20 C 4.526779 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494263 9.999767 8.124590 7.291091 8.226952 27 C 12.760330 11.322608 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990358 10.229285 10.930828 32 H 1.081683 3.131402 4.451645 5.275522 4.929601 33 H 3.147699 1.080313 2.846973 3.368094 4.164555 34 H 4.487374 3.741656 3.832506 2.795766 2.180895 35 H 6.034949 6.692155 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645535 7.894579 6.547243 5.672514 6.789783 38 H 11.467299 9.835042 8.168959 7.337276 8.364277 39 H 13.628241 12.107557 10.241323 9.438125 10.353610 40 H 12.455446 11.499233 9.150811 8.426980 8.943109 41 H 10.016140 9.045455 6.721298 5.948170 6.505893 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767488 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988591 22 C 4.475048 5.641374 6.060756 5.465131 4.278792 23 C 6.407965 7.592674 8.190916 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287375 25 C 7.821817 8.807568 9.052834 8.396676 7.400249 26 C 8.936828 9.957272 10.296921 9.712482 8.709208 27 C 10.162035 11.118606 11.366797 10.739282 9.793526 28 C 10.404164 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263771 10.225157 9.429956 8.605567 30 C 8.146452 8.998033 9.027804 8.249652 7.355557 31 C 11.763445 12.570706 12.585923 11.845110 11.033467 32 H 4.996518 5.235853 5.486080 5.386814 5.083805 33 H 4.296598 5.442742 6.347390 6.234883 5.234997 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852676 4.840360 3.892217 2.682866 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977362 10.065901 10.544652 10.049570 9.003873 39 H 11.040446 12.020243 12.329369 11.745665 10.789635 40 H 9.890995 10.587158 10.407676 9.547449 8.813574 41 H 7.487255 8.272013 8.187397 7.333489 6.476633 42 H 4.065054 5.019992 5.103280 4.179692 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177794 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216522 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014255 11.358262 33 H 4.651906 5.283632 6.628018 7.230459 8.675852 34 H 3.870692 4.582668 6.217557 6.558839 7.926748 35 H 6.001077 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916502 7.110858 43 H 2.776044 3.502015 5.234161 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747715 13.963596 12.959644 11.630601 33 H 9.530008 10.881055 11.436657 10.743298 9.373941 34 H 8.925863 10.206575 10.589868 9.770300 8.426569 35 H 11.125988 12.148528 12.065372 10.938643 9.797699 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466582 9.573210 8.551175 7.264171 43 H 7.733785 8.983288 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215721 3.842606 0.000000 35 H 13.269944 6.135912 7.332413 4.262471 0.000000 36 H 8.629826 6.780742 5.429460 4.509843 5.818838 37 H 6.599721 10.698042 7.239597 6.963513 10.046324 38 H 4.577035 12.501069 9.261633 8.836066 11.402330 39 H 2.671658 14.634856 11.600121 11.016271 13.111383 40 H 2.674216 13.300083 11.371109 10.291478 11.063147 41 H 4.594840 10.879701 8.942904 7.882158 8.945384 42 H 10.896145 4.584378 3.830808 4.536834 6.142230 43 H 10.712071 5.131586 2.761817 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083291 8.492085 10.401463 8.886586 43 H 3.318041 6.064250 7.698187 9.807386 9.053698 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682311 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663019708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000068 -0.000039 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2146 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2844 1374. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000841 0.000000192 0.000000350 2 9 -0.000001401 -0.000001490 0.000000631 3 9 -0.000001368 -0.000000154 -0.000000677 4 8 0.000000130 -0.000000060 0.000000018 5 1 -0.000000081 -0.000000358 0.000000354 6 7 -0.000000820 0.000000140 -0.000000643 7 7 -0.000001393 0.000000127 -0.000000850 8 7 -0.000000631 0.000000191 -0.000000628 9 7 0.000000470 0.000000137 0.000000028 10 7 0.000001954 0.000000562 0.000000343 11 6 -0.000001438 0.000000171 -0.000000800 12 6 -0.000000753 0.000000328 -0.000000379 13 6 -0.000000594 0.000000360 -0.000000479 14 6 -0.000000509 0.000000055 -0.000000204 15 6 -0.000000735 -0.000000590 0.000000127 16 6 -0.000000938 -0.000000729 0.000000226 17 6 -0.000001314 -0.000000991 0.000000435 18 6 -0.000001700 -0.000001290 0.000000139 19 6 -0.000001808 -0.000000723 -0.000000132 20 6 -0.000001196 -0.000000298 -0.000000062 21 6 -0.000000181 0.000000025 -0.000000229 22 6 0.000000337 0.000000129 0.000000082 23 6 0.000001239 0.000000214 0.000000330 24 6 0.000000870 0.000000248 0.000000389 25 6 0.000001206 0.000000348 0.000000225 26 6 0.000001728 0.000000436 0.000000383 27 6 0.000001916 0.000000564 0.000000479 28 6 0.000001599 0.000000401 0.000000233 29 6 0.000000988 0.000000335 0.000000231 30 6 0.000000848 0.000000181 0.000000072 31 6 0.000001689 0.000000572 0.000000482 32 1 -0.000001766 0.000000020 -0.000000919 33 1 -0.000000185 0.000000284 -0.000000344 34 1 -0.000000635 -0.000000819 0.000000427 35 1 -0.000002111 -0.000001416 0.000000337 36 1 -0.000000476 0.000000088 -0.000000272 37 1 0.000001660 0.000000235 0.000000579 38 1 0.000002002 0.000000376 0.000000533 39 1 0.000002321 0.000000523 0.000000638 40 1 0.000000747 0.000000354 0.000000045 41 1 0.000000410 0.000000243 -0.000000030 42 1 -0.000000755 0.000000485 -0.000000803 43 1 -0.000000164 0.000000594 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000040 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 92 DE= -4.09D-12 DEPred=-1.38D-11 R= 2.97D-01 Trust test= 2.97D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 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 --- 0.00088 0.00266 0.00389 0.00427 0.00673 Eigenvalues --- 0.01164 0.01515 0.01539 0.01705 0.01795 Eigenvalues --- 0.01812 0.01839 0.01959 0.02069 0.02073 Eigenvalues --- 0.02078 0.02113 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02274 Eigenvalues --- 0.02403 0.02457 0.02477 0.02515 0.02574 Eigenvalues --- 0.02652 0.04198 0.04699 0.04800 0.05487 Eigenvalues --- 0.05552 0.06390 0.06611 0.07082 0.07378 Eigenvalues --- 0.07568 0.08420 0.09386 0.11742 0.12673 Eigenvalues --- 0.15097 0.15694 0.15819 0.15948 0.15977 Eigenvalues --- 0.15999 0.16008 0.16013 0.16045 0.16155 Eigenvalues --- 0.16226 0.16477 0.18801 0.21081 0.22041 Eigenvalues --- 0.22650 0.22985 0.23124 0.23690 0.23765 Eigenvalues --- 0.23848 0.24281 0.24780 0.24841 0.24980 Eigenvalues --- 0.25070 0.25338 0.25801 0.25914 0.26413 Eigenvalues --- 0.27644 0.28681 0.32158 0.33489 0.34327 Eigenvalues --- 0.34396 0.34811 0.34990 0.35234 0.35333 Eigenvalues --- 0.35370 0.35400 0.35450 0.35584 0.35831 Eigenvalues --- 0.35879 0.36010 0.36307 0.36985 0.40345 Eigenvalues --- 0.40522 0.41107 0.41456 0.42031 0.42505 Eigenvalues --- 0.43243 0.44284 0.45001 0.45691 0.46061 Eigenvalues --- 0.46620 0.46686 0.46889 0.47463 0.49085 Eigenvalues --- 0.49548 0.50947 0.51691 0.52466 0.52770 Eigenvalues --- 0.54067 0.54430 0.55096 0.55892 0.57199 Eigenvalues --- 0.60285 0.65988 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.83944978D-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: 0.54366 0.45634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002142 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 -0.00000 2.61306 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 -0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 0.00000 -0.00000 1.91601 A6 2.11196 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 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0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 -0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 -0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 -0.00000 -0.00000 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D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-9.239491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413159 1.487258 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742696 5.923940 5.048035 5 1 0 1.796870 5.734404 4.989638 6 7 0 5.148898 6.094980 1.614905 7 7 0 4.904318 8.154308 2.517143 8 7 0 4.749821 7.200359 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323072 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579151 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061488 6.428831 12.130128 27 6 0 0.705960 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205825 35 1 0 -0.319264 9.997033 1.682660 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599213 4.618043 9.947929 38 1 0 1.181543 5.359942 11.990851 39 1 0 0.549121 6.204889 14.203632 40 1 0 0.635260 10.238396 12.701899 41 1 0 1.270348 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015473 6.929214 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045717 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439248 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607473 4.195884 4.770213 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555886 11.586459 11.712372 11.627775 11 C 7.252361 5.495354 4.847934 4.596917 5.172719 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266695 5.828260 2.986493 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478391 17 C 6.301852 1.345108 4.093970 4.176475 3.809926 18 C 7.039427 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980109 23 C 1.685351 8.356830 6.605692 4.426671 4.360061 24 C 2.559463 8.495999 6.070922 4.893696 4.867577 25 C 3.989952 9.716623 7.075312 6.352774 6.303237 26 C 4.677054 10.781485 8.429561 7.296398 7.211769 27 C 6.055452 11.955314 9.444492 8.636676 8.544947 28 C 6.760643 12.169645 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095256 8.401958 8.359092 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128195 33 H 4.994110 6.004485 5.570107 2.733116 3.434792 34 H 4.728573 2.553337 4.533217 2.447051 1.973291 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121780 7.673495 5.198258 5.086254 38 H 4.387434 10.811849 8.814649 7.138487 7.038170 39 H 6.741423 12.805466 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228085 9.035345 9.006345 41 H 4.959978 9.332161 5.951851 6.591663 6.598611 42 H 4.929373 6.230372 2.321319 3.301655 4.062582 43 H 3.917984 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633139 12.044130 16 C 4.466330 3.853277 3.562976 5.554149 12.879484 17 C 5.175834 4.475798 4.551806 6.587126 13.653604 18 C 5.878885 4.697022 5.042467 6.827818 13.627437 19 C 5.858569 4.228432 4.604944 6.124828 12.875601 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717623 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601589 6.056179 7.743463 14.279685 36 H 6.272141 4.752648 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707838 38 H 11.132855 10.555505 9.428076 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020543 26 C 11.494253 9.999753 8.124576 7.291090 8.226960 27 C 12.760321 11.322595 9.360009 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894571 6.547238 5.672514 6.789787 38 H 11.467282 9.835020 8.168937 7.337272 8.364287 39 H 13.628227 12.107540 10.241305 9.438123 10.353621 40 H 12.455456 11.499239 9.150821 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258899 2.988590 22 C 4.475053 5.641379 6.060760 5.465133 4.278793 23 C 6.407973 7.592684 8.190923 7.761127 6.643894 24 C 6.518119 7.594723 7.960625 7.363564 6.287377 25 C 7.821826 8.807580 9.052844 8.396681 7.400252 26 C 8.936846 9.957295 10.296942 9.712494 8.709215 27 C 10.162053 11.118628 11.366817 10.739295 9.793533 28 C 10.404175 11.260078 11.336782 10.614728 9.749949 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998032 9.027802 8.249650 7.355557 31 C 11.763456 12.570720 12.585935 11.845118 11.033472 32 H 4.996511 5.235848 5.486081 5.386821 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263810 8.453481 9.130955 8.773125 7.671968 38 H 8.977386 10.065932 10.544680 10.049586 9.003881 39 H 11.040468 12.020272 12.329396 11.745682 10.789644 40 H 9.890992 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122696 8.858996 9.887607 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108008 5.916497 7.110854 43 H 2.776042 3.502009 5.234151 5.407111 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881040 11.436648 10.743297 9.373941 34 H 8.925882 10.206594 10.589880 9.770302 8.426570 35 H 11.126012 12.148552 12.065384 10.938643 9.797696 36 H 6.254017 7.325305 7.312779 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317055 9.466569 9.573206 8.551181 7.264179 43 H 7.733762 8.983267 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215710 3.842615 0.000000 35 H 13.269958 6.135915 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963523 10.046332 38 H 4.577036 12.501053 9.261610 8.836092 11.402362 39 H 2.671658 14.634844 11.600101 11.016295 13.111415 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879711 8.942912 7.882150 8.945367 42 H 10.896142 4.584380 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492061 10.401444 8.886599 43 H 3.318042 6.064241 7.698153 9.807358 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661268482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000031 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2306 2128. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2828 1268. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000859 0.000000123 0.000000298 2 9 -0.000001373 -0.000001462 0.000000689 3 9 -0.000001278 -0.000000045 -0.000000553 4 8 -0.000000003 -0.000000086 0.000000079 5 1 0.000000020 -0.000000372 0.000000348 6 7 -0.000000960 0.000000162 -0.000000610 7 7 -0.000001317 0.000000162 -0.000000779 8 7 -0.000000798 0.000000309 -0.000000620 9 7 0.000000445 0.000000196 0.000000048 10 7 0.000001920 0.000000577 0.000000381 11 6 -0.000001397 0.000000084 -0.000000766 12 6 -0.000000592 0.000000251 -0.000000490 13 6 -0.000000528 0.000000364 -0.000000609 14 6 -0.000000382 -0.000000010 -0.000000175 15 6 -0.000000889 -0.000000430 -0.000000043 16 6 -0.000000899 -0.000000776 0.000000290 17 6 -0.000001346 -0.000001128 0.000000388 18 6 -0.000001750 -0.000001118 0.000000207 19 6 -0.000001738 -0.000000793 -0.000000128 20 6 -0.000001317 -0.000000431 -0.000000239 21 6 -0.000000183 0.000000067 -0.000000151 22 6 0.000000312 0.000000092 0.000000061 23 6 0.000001244 0.000000200 0.000000387 24 6 0.000000956 0.000000224 0.000000230 25 6 0.000001170 0.000000321 0.000000277 26 6 0.000001695 0.000000385 0.000000474 27 6 0.000001891 0.000000494 0.000000482 28 6 0.000001554 0.000000448 0.000000352 29 6 0.000001026 0.000000347 0.000000174 30 6 0.000000837 0.000000316 0.000000128 31 6 0.000001771 0.000000507 0.000000323 32 1 -0.000001785 0.000000029 -0.000000870 33 1 -0.000000179 0.000000277 -0.000000344 34 1 -0.000000606 -0.000000784 0.000000433 35 1 -0.000002065 -0.000001432 0.000000326 36 1 -0.000000463 0.000000084 -0.000000293 37 1 0.000001654 0.000000250 0.000000559 38 1 0.000001974 0.000000407 0.000000557 39 1 0.000002313 0.000000533 0.000000605 40 1 0.000000765 0.000000351 0.000000037 41 1 0.000000424 0.000000227 -0.000000011 42 1 -0.000000804 0.000000455 -0.000000797 43 1 -0.000000179 0.000000626 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 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 93 DE= 8.19D-12 DEPred=-9.24D-12 R=-8.86D-01 Trust test=-8.86D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00100 0.00268 0.00373 0.00421 0.00647 Eigenvalues --- 0.01162 0.01513 0.01542 0.01707 0.01798 Eigenvalues --- 0.01829 0.01840 0.01942 0.02067 0.02074 Eigenvalues --- 0.02077 0.02121 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02275 Eigenvalues --- 0.02406 0.02460 0.02485 0.02517 0.02580 Eigenvalues --- 0.02635 0.04186 0.04675 0.04791 0.05473 Eigenvalues --- 0.05541 0.06362 0.06604 0.07132 0.07377 Eigenvalues --- 0.07559 0.08422 0.09378 0.11809 0.12687 Eigenvalues --- 0.15161 0.15677 0.15818 0.15949 0.15971 Eigenvalues --- 0.15999 0.16007 0.16012 0.16040 0.16148 Eigenvalues --- 0.16216 0.16480 0.18811 0.21110 0.22043 Eigenvalues --- 0.22650 0.22997 0.23141 0.23665 0.23727 Eigenvalues --- 0.23849 0.24253 0.24765 0.24837 0.24964 Eigenvalues --- 0.25051 0.25348 0.25794 0.25907 0.26401 Eigenvalues --- 0.27639 0.28669 0.32174 0.33512 0.34314 Eigenvalues --- 0.34436 0.34799 0.34991 0.35232 0.35332 Eigenvalues --- 0.35369 0.35402 0.35450 0.35582 0.35832 Eigenvalues --- 0.35868 0.36005 0.36192 0.36974 0.40331 Eigenvalues --- 0.40467 0.40991 0.41401 0.41996 0.42502 Eigenvalues --- 0.43257 0.44249 0.44973 0.45698 0.45997 Eigenvalues --- 0.46608 0.46686 0.46874 0.47461 0.49040 Eigenvalues --- 0.49511 0.50916 0.51666 0.52412 0.52621 Eigenvalues --- 0.54097 0.54474 0.55096 0.55905 0.57250 Eigenvalues --- 0.60323 0.66059 1.26965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.69484355D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97450430D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001924 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 -0.00000 0.00000 -0.00003 -0.00003 0.06445 D82 -3.07664 -0.00000 0.00000 -0.00003 -0.00003 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.948491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989641 6 7 0 5.148896 6.094992 1.614897 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893852 5.982668 2.904667 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130973 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407849 9.498253 2.323079 19 6 0 1.253121 10.183136 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640893 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705924 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287475 31 6 0 0.183569 8.762089 14.885452 32 1 0 5.323322 7.910863 0.474996 33 1 0 4.805657 5.068017 3.472744 34 1 0 1.178597 6.308523 3.205834 35 1 0 -0.319278 9.997018 1.682669 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947931 38 1 0 1.181483 5.359938 11.990838 39 1 0 0.549058 6.204888 14.203617 40 1 0 0.635314 10.238401 12.701909 41 1 0 1.270405 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823710 5.659065 5.607468 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627774 11 C 7.252365 5.495360 4.847929 4.596920 5.172720 12 C 5.556667 5.620058 4.973686 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701980 3.619359 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075312 6.352774 6.303236 26 C 4.677055 10.781459 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760643 12.169630 9.299060 9.129058 9.056293 29 C 6.313200 11.243971 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019040 6.992274 31 C 8.184573 13.476603 10.543410 10.553626 10.473622 32 H 8.297048 5.787349 5.420709 5.614280 6.128197 33 H 4.994115 6.004480 5.570103 2.733114 3.434788 34 H 4.728567 2.553336 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811813 8.814653 7.138488 7.038160 39 H 6.741424 12.805432 10.470921 9.418900 9.309982 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929375 6.230374 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304214 2.948238 4.633136 12.044124 16 C 4.466330 3.853282 3.562977 5.554143 12.879474 17 C 5.175832 4.475803 4.551807 6.587119 13.653591 18 C 5.878880 4.697024 5.042466 6.827812 13.627424 19 C 5.858563 4.228431 4.604941 6.124824 12.875592 20 C 5.189939 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286652 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282518 4.214527 3.689693 5.763100 13.109404 35 H 6.717986 5.601591 6.056178 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238057 5.729032 5.117692 4.364875 2.800600 19 C 5.067297 5.565226 4.441377 3.859027 2.422322 20 C 4.526781 4.649193 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788729 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999765 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360019 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164559 34 H 4.487372 3.741658 3.832506 2.795766 2.180895 35 H 6.034952 6.692160 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547243 5.672515 6.789783 38 H 11.467296 9.835039 8.168956 7.337275 8.364277 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499233 9.150812 8.426980 8.943109 41 H 10.016141 9.045456 6.721299 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278792 23 C 6.407966 7.592675 8.190915 7.761122 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821818 8.807569 9.052834 8.396675 7.400249 26 C 8.936830 9.957274 10.296922 9.712482 8.709208 27 C 10.162037 11.118608 11.366797 10.739282 9.793526 28 C 10.404166 11.260066 11.336770 10.614720 9.749944 29 C 9.470539 10.263771 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763447 12.570707 12.585923 11.845109 11.033466 32 H 4.996516 5.235852 5.486081 5.386817 5.083806 33 H 4.296603 5.442748 6.347396 6.234888 5.235001 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773120 7.671966 38 H 8.977364 10.065904 10.544654 10.049570 9.003873 39 H 11.040448 12.020246 12.329370 11.745665 10.789636 40 H 9.890995 10.587157 10.407674 9.547447 8.813573 41 H 7.487255 8.272012 8.187394 7.333487 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217559 6.558841 7.926750 35 H 6.001076 7.048097 9.122688 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436655 10.743298 9.373941 34 H 8.925865 10.206577 10.589870 9.770301 8.426570 35 H 11.125988 12.148528 12.065371 10.938641 9.797696 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317067 9.466580 9.573209 8.551175 7.264172 43 H 7.733781 8.983285 9.337812 8.524617 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975957 5.215718 3.842612 0.000000 35 H 13.269943 6.135915 7.332420 4.262470 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046323 38 H 4.577035 12.501066 9.261630 8.836069 11.402330 39 H 2.671658 14.634854 11.600119 11.016274 13.111384 40 H 2.674216 13.300085 11.371110 10.291479 11.063144 41 H 4.594840 10.879702 8.942905 7.882158 8.945381 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712070 5.131587 2.761814 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698183 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662678857 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000027 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2938 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1735 548. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000854 0.000000157 0.000000304 2 9 -0.000001390 -0.000001476 0.000000664 3 9 -0.000001330 -0.000000100 -0.000000620 4 8 0.000000056 -0.000000064 0.000000050 5 1 -0.000000025 -0.000000366 0.000000350 6 7 -0.000000891 0.000000128 -0.000000586 7 7 -0.000001357 0.000000176 -0.000000814 8 7 -0.000000711 0.000000231 -0.000000637 9 7 0.000000449 0.000000150 0.000000062 10 7 0.000001935 0.000000572 0.000000367 11 6 -0.000001420 0.000000134 -0.000000778 12 6 -0.000000676 0.000000268 -0.000000450 13 6 -0.000000553 0.000000373 -0.000000543 14 6 -0.000000440 -0.000000018 -0.000000170 15 6 -0.000000818 -0.000000466 0.000000027 16 6 -0.000000924 -0.000000770 0.000000260 17 6 -0.000001332 -0.000001064 0.000000407 18 6 -0.000001733 -0.000001203 0.000000168 19 6 -0.000001763 -0.000000755 -0.000000124 20 6 -0.000001247 -0.000000369 -0.000000137 21 6 -0.000000184 0.000000048 -0.000000170 22 6 0.000000331 0.000000111 0.000000047 23 6 0.000001238 0.000000217 0.000000383 24 6 0.000000926 0.000000251 0.000000293 25 6 0.000001185 0.000000320 0.000000249 26 6 0.000001714 0.000000417 0.000000425 27 6 0.000001913 0.000000499 0.000000467 28 6 0.000001576 0.000000436 0.000000288 29 6 0.000001009 0.000000347 0.000000180 30 6 0.000000835 0.000000249 0.000000106 31 6 0.000001727 0.000000545 0.000000420 32 1 -0.000001776 0.000000028 -0.000000897 33 1 -0.000000179 0.000000293 -0.000000356 34 1 -0.000000616 -0.000000807 0.000000425 35 1 -0.000002087 -0.000001420 0.000000328 36 1 -0.000000469 0.000000082 -0.000000285 37 1 0.000001654 0.000000249 0.000000564 38 1 0.000001991 0.000000398 0.000000550 39 1 0.000002319 0.000000526 0.000000628 40 1 0.000000753 0.000000355 0.000000043 41 1 0.000000414 0.000000235 -0.000000021 42 1 -0.000000784 0.000000472 -0.000000802 43 1 -0.000000175 0.000000612 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 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 94 DE= -9.09D-12 DEPred=-1.95D-12 R= 4.67D+00 Trust test= 4.67D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00384 0.00426 0.00667 Eigenvalues --- 0.01163 0.01515 0.01540 0.01707 0.01797 Eigenvalues --- 0.01822 0.01839 0.01957 0.02069 0.02074 Eigenvalues --- 0.02078 0.02113 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02275 Eigenvalues --- 0.02404 0.02457 0.02478 0.02516 0.02580 Eigenvalues --- 0.02650 0.04192 0.04689 0.04794 0.05484 Eigenvalues --- 0.05548 0.06386 0.06609 0.07093 0.07374 Eigenvalues --- 0.07566 0.08420 0.09383 0.11764 0.12680 Eigenvalues --- 0.15121 0.15691 0.15818 0.15946 0.15976 Eigenvalues --- 0.15999 0.16008 0.16011 0.16044 0.16152 Eigenvalues --- 0.16221 0.16468 0.18795 0.21120 0.22042 Eigenvalues --- 0.22651 0.22988 0.23125 0.23684 0.23749 Eigenvalues --- 0.23851 0.24271 0.24775 0.24843 0.24977 Eigenvalues --- 0.25063 0.25340 0.25797 0.25910 0.26414 Eigenvalues --- 0.27640 0.28678 0.32154 0.33488 0.34317 Eigenvalues --- 0.34403 0.34804 0.34991 0.35233 0.35334 Eigenvalues --- 0.35370 0.35401 0.35450 0.35584 0.35833 Eigenvalues --- 0.35878 0.36009 0.36256 0.36979 0.40347 Eigenvalues --- 0.40521 0.41045 0.41475 0.42007 0.42504 Eigenvalues --- 0.43236 0.44273 0.44998 0.45693 0.46049 Eigenvalues --- 0.46631 0.46689 0.46890 0.47468 0.49069 Eigenvalues --- 0.49537 0.50927 0.51696 0.52447 0.52698 Eigenvalues --- 0.54080 0.54440 0.55120 0.55871 0.57203 Eigenvalues --- 0.60284 0.65955 1.26968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.42641270D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01912991D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002939 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08792 0.00000 0.00000 0.00004 0.00004 -3.08787 D80 0.05415 0.00000 0.00000 0.00004 0.00004 0.05419 D81 0.06445 0.00000 0.00000 0.00004 0.00004 0.06450 D82 -3.07667 0.00000 0.00000 0.00004 0.00004 -3.07662 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.116169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198779 5.352531 7.722977 2 9 0 -0.353016 7.413167 1.487247 3 9 0 2.966463 10.152439 4.811433 4 8 0 2.742689 5.923941 5.048033 5 1 0 1.796862 5.734407 4.989636 6 7 0 5.148900 6.094974 1.614911 7 7 0 4.904319 8.154303 2.517146 8 7 0 4.749820 7.200356 3.460388 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115157 9.158091 15.936222 11 6 0 5.141989 7.441103 1.432343 12 6 0 4.893849 5.982655 2.904679 13 6 0 4.426359 7.547103 4.820150 14 6 0 2.929923 7.315456 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391232 3.246302 17 6 0 0.432558 8.101839 2.334549 18 6 0 0.407866 9.498270 2.323065 19 6 0 1.253134 10.183148 3.174626 20 6 0 2.054954 9.486349 4.035990 21 6 0 2.579145 7.838790 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759240 5.500523 9.343258 24 6 0 1.640887 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061506 6.428831 12.130132 27 6 0 0.705979 6.897849 13.384429 28 6 0 0.550903 8.274386 13.592692 29 6 0 0.755639 9.173219 12.537141 30 6 0 1.110413 8.693788 11.287467 31 6 0 0.183581 8.762083 14.885459 32 1 0 5.323334 7.910842 0.475005 33 1 0 4.805650 5.068005 3.472758 34 1 0 1.178596 6.308536 3.205818 35 1 0 -0.319255 9.997040 1.682651 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599208 4.618043 9.947928 38 1 0 1.181574 5.359943 11.990858 39 1 0 0.549154 6.204889 14.203640 40 1 0 0.635235 10.238392 12.701895 41 1 0 1.270320 9.380669 10.464045 42 1 0 4.681291 8.595158 4.962325 43 1 0 5.015467 6.929211 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823702 5.659064 5.607477 4.195883 4.770214 7 N 6.501581 5.408284 3.607157 4.006563 4.650311 8 N 5.300182 5.475171 3.704116 2.859795 3.634221 9 N 2.600468 7.604861 4.749089 4.200895 4.252279 10 N 9.343125 14.555899 11.586460 11.712372 11.627776 11 C 7.252358 5.495351 4.847938 4.596916 5.172719 12 C 5.556659 5.620060 4.973693 3.037253 3.741658 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464192 2.521484 16 C 5.019727 2.345564 3.633169 2.789978 2.478392 17 C 6.301856 1.345108 4.093970 4.176474 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835411 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632858 4.186568 2.862903 2.980109 23 C 1.685351 8.356838 6.605691 4.426671 4.360063 24 C 2.559463 8.496007 6.070922 4.893696 4.867578 25 C 3.989952 9.716633 7.075312 6.352773 6.303238 26 C 4.677053 10.781502 8.429560 7.296397 7.211773 27 C 6.055452 11.955331 9.444491 8.636676 8.544950 28 C 6.760642 12.169657 9.299060 9.129058 9.056295 29 C 6.313199 11.243978 8.095257 8.401958 8.359091 30 C 5.005410 9.991292 6.892867 7.019039 6.992269 31 C 8.184572 13.476631 10.543412 10.553626 10.473625 32 H 8.297041 5.787336 5.420720 5.614276 6.128194 33 H 4.994106 6.004487 5.570110 2.733117 3.434795 34 H 4.728578 2.553337 4.533217 2.447051 1.973293 35 H 8.024805 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091734 2.206358 3.374690 3.655265 37 H 2.418546 9.121788 7.673494 5.198258 5.086256 38 H 4.387433 10.811870 8.814647 7.138486 7.038176 39 H 6.741422 12.805487 10.470917 9.418900 9.309995 40 H 7.148842 11.607190 8.228087 9.035345 9.006343 41 H 4.959978 9.332158 5.951853 6.591663 6.598608 42 H 4.929371 6.230370 2.321320 3.301655 4.062582 43 H 3.917980 6.721336 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317634 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633142 12.044134 16 C 4.466330 3.853274 3.562975 5.554153 12.879492 17 C 5.175835 4.475794 4.551805 6.587132 13.653614 18 C 5.878887 4.697021 5.042467 6.827824 13.627447 19 C 5.858573 4.228433 4.604946 6.124831 12.875608 20 C 5.189947 3.492866 3.580417 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814776 2.304412 7.769063 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291815 9.329585 8.367543 2.436251 5.384959 26 C 11.286635 10.495426 9.453220 3.715340 4.829049 27 C 12.605781 11.717618 10.720576 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213455 3.508884 30 C 10.799146 9.570961 8.760068 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010035 34 H 4.282512 4.214515 3.689687 5.763111 13.109422 35 H 6.717993 5.601588 6.056179 7.743468 14.279698 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868225 7.660475 3.341390 7.707836 38 H 11.132845 10.555496 9.428065 4.074915 5.627907 39 H 13.403204 12.623067 11.578170 5.820033 3.487771 40 H 12.667372 11.238222 10.562431 4.851951 3.491562 41 H 10.205212 8.824008 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978242 3.228778 2.077004 4.574820 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341056 3.969518 3.594573 2.565990 1.398191 17 C 4.840381 4.971831 4.736706 3.836324 2.398410 18 C 5.238058 5.729038 5.117692 4.364875 2.800600 19 C 5.067303 5.565234 4.441378 3.859026 2.422322 20 C 4.526787 4.649200 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635648 4.726992 5.827997 24 C 9.022444 7.606578 5.685373 4.788728 5.745951 25 C 10.386092 9.031818 7.004752 6.157928 7.020546 26 C 11.494248 9.999746 8.124568 7.291089 8.226965 27 C 12.760316 11.322588 9.360002 8.550768 9.422818 28 C 13.024842 11.762093 9.617983 8.834738 9.577038 29 C 12.064693 10.958504 8.698873 7.932127 8.569139 30 C 10.721301 9.588314 7.357757 6.558977 7.239128 31 C 14.398511 13.170077 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487361 3.741656 3.832503 2.795765 2.180895 35 H 6.034953 6.692167 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665968 37 H 9.645525 7.894567 6.547235 5.672515 6.789790 38 H 11.467273 9.835009 8.168926 7.337270 8.364293 39 H 13.628221 12.107531 10.241297 9.438122 10.353627 40 H 12.455460 11.499241 9.150824 8.426984 8.943109 41 H 10.016156 9.045467 6.721317 5.948175 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969519 4.258900 2.988590 22 C 4.475057 5.641383 6.060763 5.465135 4.278794 23 C 6.407979 7.592690 8.190928 7.761130 6.643896 24 C 6.518125 7.594730 7.960631 7.363568 6.287379 25 C 7.821833 8.807588 9.052851 8.396686 7.400255 26 C 8.936856 9.957308 10.296954 9.712502 8.709219 27 C 10.162063 11.118642 11.366830 10.739303 9.793537 28 C 10.404182 11.260087 11.336791 10.614734 9.749952 29 C 9.470544 10.263777 10.225162 9.429959 8.605570 30 C 8.146455 8.998035 9.027805 8.249652 7.355558 31 C 11.763464 12.570730 12.585945 11.845124 11.033475 32 H 4.996508 5.235845 5.486081 5.386823 5.083812 33 H 4.296609 5.442756 6.347405 6.234897 5.235009 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840360 3.892216 2.682865 37 H 7.263815 8.453487 9.130961 8.773128 7.671970 38 H 8.977398 10.065949 10.544695 10.049595 9.003885 39 H 11.040480 12.020289 12.329412 11.745692 10.789649 40 H 9.890993 10.587153 10.407670 9.547445 8.813574 41 H 7.487246 8.271998 8.187381 7.333477 6.476628 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675840 34 H 3.870696 4.582678 6.217573 6.558855 7.926766 35 H 6.001079 7.048106 9.122703 8.859004 9.887616 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776041 3.502006 5.234145 5.407105 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747703 13.963594 12.959651 11.630608 33 H 9.529984 10.881032 11.436644 10.743296 9.373940 34 H 8.925893 10.206605 10.589887 9.770306 8.426573 35 H 11.126027 12.148567 12.065396 10.938648 9.797699 36 H 6.254016 7.325304 7.312780 6.220072 4.921224 37 H 2.886189 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317047 9.466562 9.573204 8.551183 7.264181 43 H 7.733750 8.983256 9.337798 8.524619 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975974 5.215704 3.842615 0.000000 35 H 13.269969 6.135914 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818838 37 H 6.599717 10.698033 7.239584 6.963529 10.046338 38 H 4.577036 12.501045 9.261597 8.836106 11.402380 39 H 2.671658 14.634839 11.600091 11.016308 13.111434 40 H 2.674216 13.300098 11.371115 10.291477 11.063139 41 H 4.594840 10.879717 8.942914 7.882149 8.945364 42 H 10.896139 4.584381 3.830807 4.536831 6.142231 43 H 10.712056 5.131587 2.761811 4.514549 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492050 10.401435 8.886605 43 H 3.318041 6.064236 7.698136 9.807344 9.053712 41 42 43 41 H 0.000000 42 H 6.520788 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660163375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2905 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2838. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2905 230. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000852 0.000000091 0.000000298 2 9 -0.000001361 -0.000001463 0.000000692 3 9 -0.000001265 -0.000000029 -0.000000508 4 8 -0.000000069 -0.000000106 0.000000078 5 1 0.000000082 -0.000000366 0.000000357 6 7 -0.000001055 0.000000132 -0.000000592 7 7 -0.000001274 0.000000202 -0.000000791 8 7 -0.000000891 0.000000295 -0.000000643 9 7 0.000000444 0.000000189 0.000000028 10 7 0.000001908 0.000000585 0.000000405 11 6 -0.000001364 0.000000106 -0.000000741 12 6 -0.000000476 0.000000221 -0.000000516 13 6 -0.000000556 0.000000347 -0.000000611 14 6 -0.000000332 -0.000000006 -0.000000156 15 6 -0.000000912 -0.000000402 -0.000000045 16 6 -0.000000888 -0.000000773 0.000000290 17 6 -0.000001366 -0.000001172 0.000000367 18 6 -0.000001774 -0.000001073 0.000000243 19 6 -0.000001698 -0.000000783 -0.000000100 20 6 -0.000001336 -0.000000464 -0.000000339 21 6 -0.000000191 0.000000068 -0.000000163 22 6 0.000000295 0.000000107 0.000000093 23 6 0.000001264 0.000000227 0.000000375 24 6 0.000000973 0.000000212 0.000000234 25 6 0.000001155 0.000000313 0.000000281 26 6 0.000001705 0.000000376 0.000000446 27 6 0.000001883 0.000000443 0.000000500 28 6 0.000001549 0.000000452 0.000000358 29 6 0.000001036 0.000000388 0.000000140 30 6 0.000000837 0.000000309 0.000000129 31 6 0.000001785 0.000000503 0.000000317 32 1 -0.000001793 0.000000030 -0.000000858 33 1 -0.000000178 0.000000292 -0.000000341 34 1 -0.000000601 -0.000000779 0.000000452 35 1 -0.000002057 -0.000001442 0.000000320 36 1 -0.000000460 0.000000089 -0.000000301 37 1 0.000001653 0.000000253 0.000000539 38 1 0.000001961 0.000000429 0.000000580 39 1 0.000002313 0.000000538 0.000000601 40 1 0.000000767 0.000000348 0.000000038 41 1 0.000000424 0.000000226 -0.000000001 42 1 -0.000000809 0.000000448 -0.000000801 43 1 -0.000000180 0.000000642 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 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 0.000000018 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 95 DE= 1.00D-11 DEPred=-4.12D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00105 0.00272 0.00370 0.00422 0.00654 Eigenvalues --- 0.01163 0.01511 0.01540 0.01707 0.01798 Eigenvalues --- 0.01823 0.01839 0.01946 0.02068 0.02074 Eigenvalues --- 0.02077 0.02118 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02406 0.02459 0.02484 0.02517 0.02584 Eigenvalues --- 0.02637 0.04182 0.04672 0.04792 0.05475 Eigenvalues --- 0.05541 0.06369 0.06604 0.07133 0.07376 Eigenvalues --- 0.07562 0.08421 0.09377 0.11778 0.12687 Eigenvalues --- 0.15157 0.15672 0.15820 0.15947 0.15971 Eigenvalues --- 0.15999 0.16008 0.16012 0.16040 0.16146 Eigenvalues --- 0.16213 0.16472 0.18794 0.21118 0.22043 Eigenvalues --- 0.22651 0.22998 0.23131 0.23659 0.23712 Eigenvalues --- 0.23854 0.24250 0.24763 0.24842 0.24967 Eigenvalues --- 0.25051 0.25349 0.25794 0.25904 0.26397 Eigenvalues --- 0.27641 0.28670 0.32155 0.33482 0.34301 Eigenvalues --- 0.34424 0.34797 0.34992 0.35232 0.35333 Eigenvalues --- 0.35370 0.35402 0.35450 0.35583 0.35833 Eigenvalues --- 0.35870 0.36005 0.36164 0.36970 0.40346 Eigenvalues --- 0.40486 0.41004 0.41428 0.42006 0.42503 Eigenvalues --- 0.43243 0.44226 0.44961 0.45697 0.45990 Eigenvalues --- 0.46618 0.46689 0.46880 0.47455 0.49045 Eigenvalues --- 0.49514 0.50910 0.51678 0.52420 0.52612 Eigenvalues --- 0.54095 0.54462 0.55100 0.55874 0.57235 Eigenvalues --- 0.60307 0.65964 1.26958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.62231754D-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= 1.05050284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002929 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00004 -0.00004 -3.08792 D80 0.05419 -0.00000 0.00000 -0.00004 -0.00004 0.05415 D81 0.06450 -0.00000 0.00000 -0.00004 -0.00004 0.06445 D82 -3.07662 -0.00000 0.00000 -0.00004 -0.00004 -3.07666 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.905565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989642 6 7 0 5.148895 6.094992 1.614897 7 7 0 4.904317 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441121 1.432334 12 6 0 4.893851 5.982668 2.904666 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391219 3.246316 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407850 9.498253 2.323079 19 6 0 1.253122 10.183136 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705924 6.897849 13.384415 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323323 7.910863 0.474997 33 1 0 4.805655 5.068017 3.472743 34 1 0 1.178596 6.308523 3.205835 35 1 0 -0.319277 9.997018 1.682668 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181483 5.359938 11.990838 39 1 0 0.549059 6.204888 14.203617 40 1 0 0.635313 10.238401 12.701909 41 1 0 1.270405 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823710 5.659064 5.607467 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006568 4.650314 8 N 5.300189 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627773 11 C 7.252365 5.495360 4.847928 4.596920 5.172721 12 C 5.556667 5.620057 4.973685 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356820 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075313 6.352774 6.303235 26 C 4.677055 10.781459 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760644 12.169630 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095254 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476602 10.543411 10.553626 10.473622 32 H 8.297048 5.787350 5.420709 5.614281 6.128197 33 H 4.994115 6.004478 5.570102 2.733113 3.434787 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811813 8.814653 7.138488 7.038160 39 H 6.741424 12.805432 10.470921 9.418900 9.309982 40 H 7.148843 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951848 6.591663 6.598620 42 H 4.929375 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369193 15 C 4.484232 3.304214 2.948238 4.633136 12.044124 16 C 4.466330 3.853283 3.562977 5.554143 12.879474 17 C 5.175831 4.475803 4.551806 6.587119 13.653591 18 C 5.878879 4.697024 5.042465 6.827813 13.627424 19 C 5.858562 4.228430 4.604940 6.124825 12.875593 20 C 5.189938 3.492863 3.580411 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286652 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282517 4.214528 3.689693 5.763100 13.109403 35 H 6.717984 5.601590 6.056177 7.743456 14.279671 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823992 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770040 2.560717 1.564291 0.000000 16 C 4.341062 3.969516 3.594575 2.565990 1.398191 17 C 4.840386 4.971826 4.736708 3.836324 2.398409 18 C 5.238056 5.729030 5.117692 4.364875 2.800600 19 C 5.067296 5.565224 4.441377 3.859027 2.422322 20 C 4.526780 4.649192 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999765 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360020 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929601 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487373 3.741658 3.832506 2.795766 2.180895 35 H 6.034951 6.692159 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467297 9.835039 8.168957 7.337275 8.364278 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943109 41 H 10.016142 9.045456 6.721299 5.948171 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960617 7.363560 6.287375 25 C 7.821818 8.807569 9.052835 8.396675 7.400249 26 C 8.936830 9.957274 10.296923 9.712483 8.709209 27 C 10.162037 11.118608 11.366798 10.739283 9.793527 28 C 10.404166 11.260066 11.336771 10.614721 9.749945 29 C 9.470538 10.263771 10.225156 9.429955 8.605567 30 C 8.146452 8.998032 9.027803 8.249650 7.355557 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996517 5.235852 5.486081 5.386816 5.083806 33 H 4.296602 5.442747 6.347394 6.234886 5.235000 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065904 10.544654 10.049571 9.003873 39 H 11.040448 12.020246 12.329371 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547447 8.813574 41 H 7.487254 8.272012 8.187395 7.333487 6.476632 42 H 4.065054 5.019992 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217558 6.558841 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436655 10.743298 9.373941 34 H 8.925865 10.206577 10.589870 9.770300 8.426569 35 H 11.125989 12.148529 12.065371 10.938642 9.797697 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317068 9.466580 9.573210 8.551176 7.264172 43 H 7.733782 8.983285 9.337813 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975956 5.215719 3.842610 0.000000 35 H 13.269943 6.135914 7.332418 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046324 38 H 4.577035 12.501067 9.261630 8.836069 11.402332 39 H 2.671658 14.634855 11.600119 11.016273 13.111385 40 H 2.674216 13.300085 11.371110 10.291478 11.063145 41 H 4.594840 10.879702 8.942905 7.882157 8.945381 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712070 5.131586 2.761815 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698183 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662758718 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2839 2593. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2458 2019. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000000851 0.000000172 0.000000322 2 9 -0.000001394 -0.000001480 0.000000655 3 9 -0.000001341 -0.000000118 -0.000000643 4 8 0.000000088 -0.000000058 0.000000045 5 1 -0.000000052 -0.000000365 0.000000348 6 7 -0.000000857 0.000000141 -0.000000608 7 7 -0.000001372 0.000000156 -0.000000829 8 7 -0.000000676 0.000000220 -0.000000623 9 7 0.000000457 0.000000151 0.000000047 10 7 0.000001944 0.000000566 0.000000352 11 6 -0.000001431 0.000000137 -0.000000786 12 6 -0.000000712 0.000000294 -0.000000432 13 6 -0.000000564 0.000000371 -0.000000526 14 6 -0.000000467 0.000000005 -0.000000186 15 6 -0.000000790 -0.000000516 0.000000056 16 6 -0.000000928 -0.000000758 0.000000251 17 6 -0.000001325 -0.000001034 0.000000417 18 6 -0.000001718 -0.000001234 0.000000155 19 6 -0.000001788 -0.000000748 -0.000000135 20 6 -0.000001229 -0.000000340 -0.000000098 21 6 -0.000000181 0.000000043 -0.000000185 22 6 0.000000333 0.000000112 0.000000057 23 6 0.000001235 0.000000211 0.000000364 24 6 0.000000905 0.000000250 0.000000322 25 6 0.000001195 0.000000331 0.000000243 26 6 0.000001718 0.000000427 0.000000414 27 6 0.000001915 0.000000523 0.000000469 28 6 0.000001584 0.000000422 0.000000269 29 6 0.000001002 0.000000340 0.000000197 30 6 0.000000840 0.000000229 0.000000095 31 6 0.000001711 0.000000556 0.000000447 32 1 -0.000001772 0.000000025 -0.000000903 33 1 -0.000000182 0.000000285 -0.000000349 34 1 -0.000000623 -0.000000810 0.000000422 35 1 -0.000002094 -0.000001418 0.000000333 36 1 -0.000000471 0.000000084 -0.000000280 37 1 0.000001657 0.000000242 0.000000573 38 1 0.000001994 0.000000386 0.000000543 39 1 0.000002319 0.000000526 0.000000631 40 1 0.000000751 0.000000356 0.000000044 41 1 0.000000412 0.000000238 -0.000000023 42 1 -0.000000774 0.000000477 -0.000000801 43 1 -0.000000170 0.000000604 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000816 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 0.000000026 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 96 DE= -2.05D-11 DEPred=-4.91D-12 R= 4.17D+00 Trust test= 4.17D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00090 0.00267 0.00385 0.00426 0.00670 Eigenvalues --- 0.01163 0.01515 0.01539 0.01706 0.01796 Eigenvalues --- 0.01817 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02078 0.02114 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02274 Eigenvalues --- 0.02403 0.02458 0.02478 0.02515 0.02581 Eigenvalues --- 0.02649 0.04189 0.04692 0.04796 0.05488 Eigenvalues --- 0.05550 0.06389 0.06609 0.07097 0.07375 Eigenvalues --- 0.07569 0.08420 0.09386 0.11756 0.12679 Eigenvalues --- 0.15119 0.15692 0.15821 0.15948 0.15977 Eigenvalues --- 0.15999 0.16008 0.16012 0.16045 0.16151 Eigenvalues --- 0.16223 0.16476 0.18809 0.21104 0.22042 Eigenvalues --- 0.22651 0.22989 0.23126 0.23685 0.23755 Eigenvalues --- 0.23850 0.24280 0.24774 0.24848 0.24978 Eigenvalues --- 0.25067 0.25344 0.25797 0.25910 0.26409 Eigenvalues --- 0.27649 0.28686 0.32158 0.33490 0.34321 Eigenvalues --- 0.34406 0.34806 0.34992 0.35233 0.35334 Eigenvalues --- 0.35370 0.35401 0.35450 0.35585 0.35833 Eigenvalues --- 0.35879 0.36011 0.36270 0.36979 0.40368 Eigenvalues --- 0.40522 0.41072 0.41474 0.42027 0.42505 Eigenvalues --- 0.43242 0.44278 0.45001 0.45694 0.46062 Eigenvalues --- 0.46632 0.46690 0.46896 0.47477 0.49101 Eigenvalues --- 0.49538 0.50940 0.51695 0.52461 0.52719 Eigenvalues --- 0.54086 0.54442 0.55110 0.55856 0.57212 Eigenvalues --- 0.60290 0.65982 1.26965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.38246601D-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= 8.97209787D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003778 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08792 0.00000 0.00000 0.00005 0.00005 -3.08786 D80 0.05415 0.00000 0.00000 0.00005 0.00005 0.05420 D81 0.06445 0.00000 0.00000 0.00006 0.00006 0.06451 D82 -3.07666 0.00000 0.00000 0.00005 0.00005 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.823637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198774 5.352531 7.722976 2 9 0 -0.353011 7.413173 1.487240 3 9 0 2.966464 10.152439 4.811434 4 8 0 2.742683 5.923942 5.048033 5 1 0 1.796856 5.734409 4.989634 6 7 0 5.148900 6.094971 1.614914 7 7 0 4.904321 8.154300 2.517149 8 7 0 4.749819 7.200353 3.460390 9 7 0 1.889742 7.722707 8.747284 10 7 0 -0.115152 9.158089 15.936225 11 6 0 5.141992 7.441099 1.432346 12 6 0 4.893847 5.982652 2.904682 13 6 0 4.426356 7.547101 4.820152 14 6 0 2.929919 7.315457 5.138502 15 6 0 2.021644 8.094503 4.130966 16 6 0 1.198409 7.391235 3.246298 17 6 0 0.432562 8.101843 2.334543 18 6 0 0.407872 9.498275 2.323060 19 6 0 1.253138 10.183151 3.174623 20 6 0 2.054956 9.486351 4.035989 21 6 0 2.579141 7.838790 6.473702 22 6 0 2.214443 7.117886 7.595908 23 6 0 1.759236 5.500524 9.343258 24 6 0 1.640885 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061520 6.428832 12.130136 27 6 0 0.705995 6.897849 13.384433 28 6 0 0.550905 8.274385 13.592693 29 6 0 0.755627 9.173217 12.537139 30 6 0 1.110399 8.693787 11.287465 31 6 0 0.183585 8.762081 14.885461 32 1 0 5.323338 7.910837 0.475008 33 1 0 4.805645 5.068002 3.472761 34 1 0 1.178596 6.308539 3.205813 35 1 0 -0.319247 9.997046 1.682644 36 1 0 2.596124 8.916411 6.601153 37 1 0 1.599203 4.618044 9.947928 38 1 0 1.181600 5.359945 11.990864 39 1 0 0.549182 6.204890 14.203648 40 1 0 0.635212 10.238390 12.701892 41 1 0 1.270296 9.380667 10.464040 42 1 0 4.681290 8.595155 4.962327 43 1 0 5.015462 6.929209 5.502413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823700 5.659062 5.607479 4.195883 4.770214 7 N 6.501579 5.408282 3.607159 4.006563 4.650311 8 N 5.300180 5.475170 3.704118 2.859795 3.634222 9 N 2.600469 7.604866 4.749089 4.200895 4.252280 10 N 9.343124 14.555909 11.586460 11.712372 11.627777 11 C 7.252356 5.495348 4.847940 4.596916 5.172719 12 C 5.556656 5.620058 4.973695 3.037253 3.741658 13 C 4.266691 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464192 2.521484 16 C 5.019730 2.345564 3.633169 2.789978 2.478393 17 C 6.301859 1.345108 4.093970 4.176474 3.809928 18 C 7.039433 2.371748 3.628544 5.064847 4.817321 19 C 6.701987 3.619359 2.369721 4.885619 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800300 2.875088 2.392890 2.691254 22 C 1.769991 6.632861 4.186567 2.862903 2.980110 23 C 1.685351 8.356844 6.605691 4.426670 4.360064 24 C 2.559463 8.496013 6.070921 4.893695 4.867579 25 C 3.989951 9.716640 7.075311 6.352773 6.303239 26 C 4.677053 10.781515 8.429559 7.296397 7.211776 27 C 6.055451 11.955345 9.444490 8.636676 8.544953 28 C 6.760642 12.169666 9.299061 9.129058 9.056296 29 C 6.313199 11.243981 8.095258 8.401958 8.359090 30 C 5.005410 9.991294 6.892868 7.019039 6.992268 31 C 8.184571 13.476640 10.543412 10.553626 10.473626 32 H 8.297040 5.787333 5.420722 5.614276 6.128195 33 H 4.994103 6.004486 5.570111 2.733117 3.434795 34 H 4.728581 2.553337 4.533217 2.447050 1.973294 35 H 8.024809 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091735 2.206357 3.374690 3.655264 37 H 2.418547 9.121794 7.673494 5.198258 5.086258 38 H 4.387433 10.811887 8.814645 7.138486 7.038180 39 H 6.741422 12.805504 10.470916 9.418899 9.309999 40 H 7.148842 11.607190 8.228089 9.035345 9.006341 41 H 4.959978 9.332155 5.951855 6.591662 6.598605 42 H 4.929369 6.230369 2.321321 3.301655 4.062582 43 H 3.917977 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934590 6.033584 0.000000 10 N 15.562547 14.362253 13.533186 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522503 12 C 1.319534 2.205980 1.346236 6.796207 14.317632 13 C 3.592256 2.429190 1.440074 4.678420 12.115596 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633144 12.044138 16 C 4.466329 3.853272 3.562973 5.554157 12.879498 17 C 5.175833 4.475793 4.551804 6.587136 13.653622 18 C 5.878886 4.697020 5.042467 6.827828 13.627455 19 C 5.858573 4.228433 4.604946 6.124834 12.875614 20 C 5.189948 3.492866 3.580417 5.033293 12.100940 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851540 1.340486 8.896646 23 C 8.459935 7.970562 6.814773 2.304412 7.769062 24 C 8.869256 8.021122 7.003897 1.338563 6.855551 25 C 10.291813 9.329584 8.367541 2.436251 5.384959 26 C 11.286631 10.495422 9.453215 3.715340 4.829049 27 C 12.605777 11.717614 10.720571 4.856419 3.506366 28 C 13.013785 11.901023 11.020344 5.057156 2.591660 29 C 12.168462 10.892661 10.111040 4.213455 3.508884 30 C 10.799147 9.570963 8.760069 2.828939 4.829960 31 C 14.417880 13.252543 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585631 14.010032 34 H 4.282510 4.214513 3.689685 5.763115 13.109428 35 H 6.717991 5.601586 6.056178 7.743474 14.279708 36 H 6.272142 4.752649 4.177038 2.555344 9.723836 37 H 9.177188 8.868224 7.660473 3.341390 7.707835 38 H 11.132838 10.555489 9.428058 4.074914 5.627907 39 H 13.403198 12.623062 11.578164 5.820032 3.487771 40 H 12.667375 11.238226 10.562434 4.851952 3.491562 41 H 10.205215 8.824013 8.118618 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989544 43 H 3.978242 3.228778 2.077004 4.574817 11.838730 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341054 3.969517 3.594572 2.565990 1.398191 17 C 4.840379 4.971830 4.736706 3.836324 2.398410 18 C 5.238057 5.729037 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526787 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421695 22 C 6.831142 5.520468 3.575138 2.567058 3.605105 23 C 8.819943 7.177290 5.635645 4.726992 5.827999 24 C 9.022443 7.606576 5.685371 4.788728 5.745953 25 C 10.386090 9.031815 7.004749 6.157928 7.020549 26 C 11.494244 9.999740 8.124563 7.291088 8.226969 27 C 12.760313 11.322583 9.359997 8.550767 9.422822 28 C 13.024841 11.762091 9.617981 8.834738 9.577041 29 C 12.064695 10.958504 8.698874 7.932128 8.569141 30 C 10.721303 9.588315 7.357758 6.558978 7.239129 31 C 14.398510 13.170075 10.990348 10.229286 10.930841 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368100 4.164565 34 H 4.487358 3.741654 3.832502 2.795765 2.180895 35 H 6.034952 6.692166 6.194105 5.448940 3.885063 36 H 5.947651 5.248845 2.897710 2.194042 2.665968 37 H 9.645524 7.894564 6.547233 5.672515 6.789792 38 H 11.467267 9.835001 8.168918 7.337269 8.364298 39 H 13.628216 12.107524 10.241290 9.438121 10.353632 40 H 12.455463 11.499244 9.150827 8.426986 8.943110 41 H 10.016160 9.045470 6.721322 5.948176 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969521 4.258901 2.988591 22 C 4.475059 5.641386 6.060766 5.465137 4.278795 23 C 6.407983 7.592695 8.190933 7.761134 6.643898 24 C 6.518129 7.594735 7.960636 7.363572 6.287381 25 C 7.821837 8.807594 9.052858 8.396690 7.400257 26 C 8.936864 9.957319 10.296965 9.712510 8.709223 27 C 10.162071 11.118653 11.366841 10.739311 9.793541 28 C 10.404188 11.260094 11.336799 10.614740 9.749956 29 C 9.470547 10.263780 10.225166 9.429962 8.605572 30 C 8.146457 8.998037 9.027808 8.249654 7.355560 31 C 11.763470 12.570738 12.585953 11.845130 11.033479 32 H 4.996506 5.235843 5.486079 5.386823 5.083813 33 H 4.296609 5.442755 6.347404 6.234897 5.235010 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840361 3.892217 2.682865 37 H 7.263819 8.453493 9.130966 8.773132 7.671972 38 H 8.977408 10.065962 10.544708 10.049604 9.003889 39 H 11.040490 12.020303 12.329425 11.745701 10.789654 40 H 9.890993 10.587154 10.407671 9.547446 8.813575 41 H 7.487244 8.271996 8.187379 7.333476 6.476628 42 H 4.065051 5.019989 5.103279 4.179694 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856891 10.014249 11.358257 33 H 4.651907 5.283626 6.628003 7.230445 8.675837 34 H 3.870697 4.582680 6.217577 6.558859 7.926770 35 H 6.001080 7.048109 9.122709 8.859010 9.887624 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207807 4.844869 2.713530 2.746423 2.166888 39 H 8.157354 6.875237 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915339 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108003 5.916492 7.110849 43 H 2.776040 3.502003 5.234141 5.407101 6.721352 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498057 13.747700 13.963594 12.959653 11.630610 33 H 9.529978 10.881026 11.436640 10.743295 9.373940 34 H 8.925901 10.206613 10.589893 9.770309 8.426574 35 H 11.126040 12.148581 12.065405 10.938652 9.797702 36 H 6.254016 7.325304 7.312780 6.220073 4.921226 37 H 2.886189 4.219585 5.268024 5.307093 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317041 9.466556 9.573202 8.551185 7.264183 43 H 7.733740 8.983247 9.337794 8.524620 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855326 4.163681 0.000000 34 H 11.975980 5.215702 3.842614 0.000000 35 H 13.269980 6.135912 7.332428 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509847 5.818840 37 H 6.599716 10.698032 7.239581 6.963533 10.046344 38 H 4.577036 12.501040 9.261588 8.836117 11.402397 39 H 2.671658 14.634834 11.600083 11.016318 13.111451 40 H 2.674216 13.300102 11.371116 10.291477 11.063140 41 H 4.594840 10.879721 8.942917 7.882147 8.945361 42 H 10.896137 4.584381 3.830807 4.536829 6.142230 43 H 10.712052 5.131587 2.761811 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610470 2.213232 0.000000 39 H 8.327079 4.661735 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110384 4.801784 4.301775 4.958854 2.479314 42 H 2.671492 7.083282 8.492040 10.401427 8.886609 43 H 3.318041 6.064232 7.698122 9.807333 9.053715 41 42 43 41 H 0.000000 42 H 6.520794 0.000000 43 H 6.682340 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659437046 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2848 1377. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2533 826. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000846 0.000000089 0.000000304 2 9 -0.000001356 -0.000001462 0.000000689 3 9 -0.000001268 -0.000000034 -0.000000503 4 8 -0.000000064 -0.000000105 0.000000064 5 1 0.000000079 -0.000000365 0.000000361 6 7 -0.000001072 0.000000134 -0.000000611 7 7 -0.000001270 0.000000198 -0.000000790 8 7 -0.000000902 0.000000297 -0.000000659 9 7 0.000000447 0.000000193 0.000000011 10 7 0.000001907 0.000000584 0.000000402 11 6 -0.000001357 0.000000111 -0.000000731 12 6 -0.000000456 0.000000227 -0.000000498 13 6 -0.000000575 0.000000336 -0.000000612 14 6 -0.000000322 0.000000015 -0.000000159 15 6 -0.000000905 -0.000000427 -0.000000022 16 6 -0.000000886 -0.000000762 0.000000284 17 6 -0.000001368 -0.000001176 0.000000367 18 6 -0.000001769 -0.000001069 0.000000254 19 6 -0.000001701 -0.000000790 -0.000000100 20 6 -0.000001331 -0.000000453 -0.000000356 21 6 -0.000000191 0.000000069 -0.000000197 22 6 0.000000286 0.000000103 0.000000132 23 6 0.000001279 0.000000230 0.000000355 24 6 0.000000973 0.000000202 0.000000258 25 6 0.000001149 0.000000325 0.000000273 26 6 0.000001706 0.000000372 0.000000438 27 6 0.000001875 0.000000452 0.000000509 28 6 0.000001552 0.000000441 0.000000352 29 6 0.000001039 0.000000393 0.000000148 30 6 0.000000842 0.000000295 0.000000118 31 6 0.000001784 0.000000507 0.000000330 32 1 -0.000001794 0.000000029 -0.000000859 33 1 -0.000000180 0.000000288 -0.000000335 34 1 -0.000000605 -0.000000779 0.000000459 35 1 -0.000002061 -0.000001445 0.000000322 36 1 -0.000000461 0.000000096 -0.000000299 37 1 0.000001650 0.000000251 0.000000535 38 1 0.000001955 0.000000429 0.000000583 39 1 0.000002311 0.000000539 0.000000600 40 1 0.000000769 0.000000348 0.000000039 41 1 0.000000427 0.000000228 -0.000000002 42 1 -0.000000804 0.000000448 -0.000000804 43 1 -0.000000177 0.000000640 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000022 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 97 DE= 6.37D-12 DEPred=-6.82D-12 R=-9.33D-01 Trust test=-9.33D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00108 0.00273 0.00366 0.00422 0.00652 Eigenvalues --- 0.01162 0.01510 0.01540 0.01707 0.01798 Eigenvalues --- 0.01819 0.01839 0.01944 0.02068 0.02074 Eigenvalues --- 0.02077 0.02119 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02407 0.02460 0.02487 0.02516 0.02589 Eigenvalues --- 0.02636 0.04184 0.04674 0.04792 0.05476 Eigenvalues --- 0.05542 0.06372 0.06602 0.07132 0.07379 Eigenvalues --- 0.07562 0.08421 0.09375 0.11788 0.12687 Eigenvalues --- 0.15159 0.15668 0.15816 0.15949 0.15970 Eigenvalues --- 0.15999 0.16008 0.16012 0.16040 0.16143 Eigenvalues --- 0.16212 0.16480 0.18788 0.21103 0.22043 Eigenvalues --- 0.22651 0.22999 0.23134 0.23649 0.23709 Eigenvalues --- 0.23853 0.24248 0.24759 0.24846 0.24965 Eigenvalues --- 0.25051 0.25355 0.25794 0.25902 0.26395 Eigenvalues --- 0.27641 0.28677 0.32153 0.33484 0.34297 Eigenvalues --- 0.34429 0.34796 0.34993 0.35232 0.35333 Eigenvalues --- 0.35370 0.35403 0.35450 0.35583 0.35834 Eigenvalues --- 0.35869 0.36005 0.36150 0.36969 0.40352 Eigenvalues --- 0.40481 0.41012 0.41425 0.42011 0.42503 Eigenvalues --- 0.43253 0.44227 0.44952 0.45699 0.45985 Eigenvalues --- 0.46621 0.46691 0.46882 0.47458 0.49052 Eigenvalues --- 0.49516 0.50910 0.51677 0.52422 0.52603 Eigenvalues --- 0.54105 0.54474 0.55092 0.55861 0.57245 Eigenvalues --- 0.60316 0.65977 1.26957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.00705176D-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= 1.08113113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003888 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 -0.00000 0.00000 0.00001 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00001 0.00001 -1.08220 D43 -2.17875 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00006 -0.00006 -3.08792 D80 0.05420 -0.00000 0.00000 -0.00005 -0.00005 0.05415 D81 0.06451 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.809749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722982 2 9 0 -0.353031 7.413143 1.487273 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048038 5 1 0 1.796883 5.734397 4.989642 6 7 0 5.148894 6.094993 1.614896 7 7 0 4.904317 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889753 7.722704 8.747285 10 7 0 -0.115174 9.158099 15.936213 11 6 0 5.141983 7.441122 1.432334 12 6 0 4.893850 5.982668 2.904665 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407850 9.498252 2.323079 19 6 0 1.253122 10.183135 3.174631 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061454 6.428830 12.130120 27 6 0 0.705922 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755683 9.173225 12.537147 30 6 0 1.110461 8.693792 11.287476 31 6 0 0.183567 8.762089 14.885452 32 1 0 5.323323 7.910865 0.474996 33 1 0 4.805654 5.068017 3.472741 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997017 1.682668 36 1 0 2.596138 8.916408 6.601154 37 1 0 1.599225 4.618041 9.947932 38 1 0 1.181480 5.359938 11.990838 39 1 0 0.549055 6.204888 14.203616 40 1 0 0.635316 10.238402 12.701910 41 1 0 1.270408 9.380674 10.464063 42 1 0 4.681293 8.595167 4.962318 43 1 0 5.015483 6.929222 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659063 5.607467 4.195885 4.770212 7 N 6.501588 5.408297 3.607149 4.006568 4.650315 8 N 5.300189 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555869 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847928 4.596921 5.172721 12 C 5.556667 5.620056 4.973685 3.037253 3.741653 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495987 6.070923 4.893695 4.867576 25 C 3.989952 9.716609 7.075313 6.352773 6.303235 26 C 4.677055 10.781457 8.429564 7.296398 7.211762 27 C 6.055453 11.955287 9.444493 8.636676 8.544941 28 C 6.760644 12.169629 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476601 10.543411 10.553626 10.473622 32 H 8.297049 5.787351 5.420709 5.614281 6.128198 33 H 4.994115 6.004476 5.570102 2.733112 3.434785 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024797 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086252 38 H 4.387435 10.811811 8.814654 7.138488 7.038159 39 H 6.741424 12.805430 10.470921 9.418899 9.309982 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484232 3.304215 2.948238 4.633136 12.044124 16 C 4.466329 3.853284 3.562977 5.554142 12.879474 17 C 5.175830 4.475804 4.551806 6.587119 13.653590 18 C 5.878877 4.697024 5.042464 6.827813 13.627424 19 C 5.858560 4.228430 4.604939 6.124825 12.875593 20 C 5.189936 3.492862 3.580411 5.033288 12.100927 21 C 5.766488 4.600036 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851545 1.340486 8.896646 23 C 8.459946 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495441 9.453239 3.715342 4.829049 27 C 12.605798 11.717631 10.720593 4.856420 3.506366 28 C 13.013794 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282517 4.214530 3.689693 5.763099 13.109403 35 H 6.717982 5.601590 6.056176 7.743457 14.279670 36 H 6.272138 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868233 7.660484 3.341391 7.707840 38 H 11.132873 10.555521 9.428095 4.074918 5.627906 39 H 13.403226 12.623086 11.578194 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574830 11.838749 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770039 2.560717 1.564291 0.000000 16 C 4.341063 3.969515 3.594575 2.565990 1.398191 17 C 4.840386 4.971825 4.736707 3.836324 2.398409 18 C 5.238056 5.729028 5.117691 4.364875 2.800600 19 C 5.067295 5.565223 4.441376 3.859027 2.422322 20 C 4.526779 4.649191 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177303 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494263 9.999766 8.124589 7.291091 8.226952 27 C 12.760329 11.322607 9.360020 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588313 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929601 33 H 3.147699 1.080313 2.846972 3.368095 4.164556 34 H 4.487374 3.741657 3.832506 2.795765 2.180895 35 H 6.034950 6.692157 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467298 9.835040 8.168958 7.337276 8.364277 39 H 13.628240 12.107556 10.241322 9.438125 10.353611 40 H 12.455447 11.499233 9.150812 8.426980 8.943109 41 H 10.016141 9.045455 6.721299 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287375 25 C 7.821817 8.807569 9.052834 8.396675 7.400249 26 C 8.936829 9.957273 10.296922 9.712482 8.709209 27 C 10.162036 11.118607 11.366797 10.739283 9.793527 28 C 10.404165 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263771 10.225157 9.429956 8.605567 30 C 8.146452 8.998033 9.027803 8.249651 7.355557 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996517 5.235853 5.486080 5.386815 5.083805 33 H 4.296600 5.442744 6.347392 6.234885 5.234999 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977363 10.065903 10.544653 10.049570 9.003873 39 H 11.040447 12.020244 12.329370 11.745666 10.789636 40 H 9.890994 10.587157 10.407675 9.547448 8.813574 41 H 7.487255 8.272012 8.187396 7.333488 6.476632 42 H 4.065054 5.019992 5.103280 4.179693 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014254 11.358261 33 H 4.651906 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582668 6.217558 6.558840 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234160 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747714 13.963596 12.959644 11.630602 33 H 9.530007 10.881054 11.436656 10.743298 9.373941 34 H 8.925864 10.206576 10.589869 9.770300 8.426569 35 H 11.125989 12.148528 12.065371 10.938642 9.797698 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466581 9.573210 8.551175 7.264172 43 H 7.733783 8.983287 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975955 5.215720 3.842608 0.000000 35 H 13.269943 6.135913 7.332415 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698042 7.239596 6.963513 10.046324 38 H 4.577035 12.501068 9.261632 8.836067 11.402331 39 H 2.671658 14.634855 11.600120 11.016272 13.111384 40 H 2.674216 13.300084 11.371110 10.291478 11.063146 41 H 4.594840 10.879701 8.942904 7.882157 8.945383 42 H 10.896145 4.584379 3.830808 4.536834 6.142230 43 H 10.712071 5.131586 2.761816 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492084 10.401462 8.886587 43 H 3.318041 6.064250 7.698185 9.807385 9.053699 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662917465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000055 -0.000032 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2361 1505. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3255. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2486 1738. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000847 0.000000184 0.000000335 2 9 -0.000001399 -0.000001485 0.000000643 3 9 -0.000001355 -0.000000136 -0.000000663 4 8 0.000000112 -0.000000057 0.000000034 5 1 -0.000000070 -0.000000363 0.000000350 6 7 -0.000000835 0.000000143 -0.000000628 7 7 -0.000001384 0.000000138 -0.000000838 8 7 -0.000000650 0.000000207 -0.000000622 9 7 0.000000463 0.000000145 0.000000040 10 7 0.000001950 0.000000563 0.000000346 11 6 -0.000001436 0.000000151 -0.000000796 12 6 -0.000000737 0.000000314 -0.000000404 13 6 -0.000000577 0.000000367 -0.000000502 14 6 -0.000000489 0.000000027 -0.000000197 15 6 -0.000000763 -0.000000554 0.000000091 16 6 -0.000000933 -0.000000745 0.000000240 17 6 -0.000001317 -0.000001009 0.000000427 18 6 -0.000001708 -0.000001264 0.000000146 19 6 -0.000001802 -0.000000737 -0.000000137 20 6 -0.000001211 -0.000000317 -0.000000074 21 6 -0.000000181 0.000000035 -0.000000206 22 6 0.000000335 0.000000118 0.000000067 23 6 0.000001236 0.000000211 0.000000349 24 6 0.000000887 0.000000250 0.000000353 25 6 0.000001201 0.000000340 0.000000234 26 6 0.000001722 0.000000432 0.000000400 27 6 0.000001916 0.000000543 0.000000472 28 6 0.000001592 0.000000411 0.000000250 29 6 0.000000995 0.000000336 0.000000214 30 6 0.000000844 0.000000206 0.000000084 31 6 0.000001698 0.000000565 0.000000467 32 1 -0.000001769 0.000000022 -0.000000911 33 1 -0.000000183 0.000000284 -0.000000347 34 1 -0.000000629 -0.000000814 0.000000423 35 1 -0.000002102 -0.000001417 0.000000336 36 1 -0.000000474 0.000000086 -0.000000276 37 1 0.000001658 0.000000238 0.000000577 38 1 0.000001999 0.000000380 0.000000537 39 1 0.000002320 0.000000524 0.000000635 40 1 0.000000749 0.000000356 0.000000045 41 1 0.000000411 0.000000240 -0.000000027 42 1 -0.000000765 0.000000481 -0.000000801 43 1 -0.000000167 0.000000598 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000033 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 98 DE= 1.73D-11 DEPred=-8.81D-12 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00089 0.00267 0.00386 0.00427 0.00671 Eigenvalues --- 0.01163 0.01515 0.01539 0.01706 0.01796 Eigenvalues --- 0.01812 0.01840 0.01959 0.02070 0.02074 Eigenvalues --- 0.02078 0.02114 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02274 Eigenvalues --- 0.02404 0.02458 0.02480 0.02515 0.02585 Eigenvalues --- 0.02653 0.04193 0.04696 0.04797 0.05490 Eigenvalues --- 0.05551 0.06392 0.06609 0.07090 0.07377 Eigenvalues --- 0.07570 0.08420 0.09387 0.11750 0.12677 Eigenvalues --- 0.15111 0.15691 0.15819 0.15949 0.15977 Eigenvalues --- 0.15999 0.16008 0.16013 0.16046 0.16150 Eigenvalues --- 0.16225 0.16483 0.18805 0.21089 0.22042 Eigenvalues --- 0.22651 0.22987 0.23128 0.23685 0.23762 Eigenvalues --- 0.23847 0.24283 0.24774 0.24853 0.24979 Eigenvalues --- 0.25070 0.25348 0.25799 0.25909 0.26409 Eigenvalues --- 0.27651 0.28694 0.32157 0.33493 0.34324 Eigenvalues --- 0.34405 0.34806 0.34992 0.35233 0.35334 Eigenvalues --- 0.35370 0.35401 0.35450 0.35586 0.35834 Eigenvalues --- 0.35880 0.36013 0.36285 0.36981 0.40373 Eigenvalues --- 0.40523 0.41098 0.41478 0.42037 0.42505 Eigenvalues --- 0.43246 0.44285 0.45004 0.45696 0.46072 Eigenvalues --- 0.46633 0.46692 0.46903 0.47485 0.49120 Eigenvalues --- 0.49550 0.50954 0.51696 0.52467 0.52745 Eigenvalues --- 0.54088 0.54445 0.55095 0.55842 0.57214 Eigenvalues --- 0.60290 0.65998 1.26964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.31687260D-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= 8.88669977D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004657 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00001 -0.00001 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33311 D22 -2.41200 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00001 -0.00001 2.85621 D25 0.77732 0.00000 0.00000 -0.00001 -0.00001 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92194 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00001 -0.00001 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00001 -0.00001 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00001 -0.00001 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00001 0.00001 -3.03484 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03884 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00001 -0.00001 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00482 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12959 D78 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D79 -3.08792 0.00000 0.00000 0.00007 0.00007 -3.08785 D80 0.05415 0.00000 0.00000 0.00007 0.00007 0.05421 D81 0.06445 0.00000 0.00000 0.00007 0.00007 0.06452 D82 -3.07667 0.00000 0.00000 0.00007 0.00007 -3.07660 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-1.023880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198769 5.352532 7.722975 2 9 0 -0.353007 7.413178 1.487233 3 9 0 2.966464 10.152440 4.811435 4 8 0 2.742677 5.923942 5.048032 5 1 0 1.796850 5.734411 4.989633 6 7 0 5.148900 6.094967 1.614917 7 7 0 4.904323 8.154297 2.517151 8 7 0 4.749817 7.200350 3.460393 9 7 0 1.889739 7.722707 8.747284 10 7 0 -0.115147 9.158087 15.936228 11 6 0 5.141994 7.441095 1.432349 12 6 0 4.893844 5.982649 2.904684 13 6 0 4.426354 7.547099 4.820153 14 6 0 2.929915 7.315457 5.138502 15 6 0 2.021643 8.094504 4.130964 16 6 0 1.198410 7.391238 3.246294 17 6 0 0.432566 8.101847 2.334538 18 6 0 0.407877 9.498279 2.323054 19 6 0 1.253142 10.183154 3.174620 20 6 0 2.054957 9.486353 4.035987 21 6 0 2.579138 7.838791 6.473702 22 6 0 2.214439 7.117887 7.595908 23 6 0 1.759233 5.500524 9.343258 24 6 0 1.640884 6.844520 9.726369 25 6 0 1.266475 7.318413 11.067501 26 6 0 1.061534 6.428832 12.130140 27 6 0 0.706009 6.897849 13.384437 28 6 0 0.550908 8.274384 13.592695 29 6 0 0.755616 9.173216 12.537138 30 6 0 1.110388 8.693786 11.287463 31 6 0 0.183588 8.762080 14.885464 32 1 0 5.323343 7.910834 0.475011 33 1 0 4.805640 5.068000 3.472763 34 1 0 1.178596 6.308542 3.205809 35 1 0 -0.319239 9.997051 1.682637 36 1 0 2.596121 8.916411 6.601153 37 1 0 1.599199 4.618044 9.947928 38 1 0 1.181624 5.359946 11.990870 39 1 0 0.549206 6.204890 14.203654 40 1 0 0.635192 10.238388 12.701889 41 1 0 1.270274 9.380666 10.464036 42 1 0 4.681288 8.595153 4.962329 43 1 0 5.015458 6.929206 5.502416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045730 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947764 4.241020 0.000000 5 H 2.789002 4.439251 4.573700 0.966396 0.000000 6 N 6.823699 5.659060 5.607480 4.195884 4.770215 7 N 6.501578 5.408281 3.607161 4.006564 4.650312 8 N 5.300179 5.475168 3.704119 2.859795 3.634222 9 N 2.600469 7.604871 4.749089 4.200895 4.252280 10 N 9.343124 14.555918 11.586461 11.712372 11.627778 11 C 7.252355 5.495346 4.847942 4.596916 5.172720 12 C 5.556654 5.620056 4.973696 3.037253 3.741658 13 C 4.266689 5.828257 2.986496 2.349751 3.198257 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522426 3.618354 2.364493 2.464192 2.521485 16 C 5.019733 2.345564 3.633169 2.789978 2.478394 17 C 6.301862 1.345108 4.093970 4.176474 3.809928 18 C 7.039436 2.371748 3.628544 5.064847 4.817322 19 C 6.701989 3.619359 2.369721 4.885619 4.835411 20 C 5.541032 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800301 2.875087 2.392890 2.691254 22 C 1.769992 6.632864 4.186567 2.862902 2.980110 23 C 1.685351 8.356849 6.605691 4.426670 4.360065 24 C 2.559463 8.496019 6.070921 4.893695 4.867580 25 C 3.989951 9.716647 7.075311 6.352773 6.303240 26 C 4.677053 10.781527 8.429558 7.296397 7.211778 27 C 6.055451 11.955357 9.444490 8.636675 8.544955 28 C 6.760642 12.169674 9.299061 9.129058 9.056297 29 C 6.313199 11.243984 8.095259 8.401958 8.359090 30 C 5.005410 9.991296 6.892869 7.019039 6.992267 31 C 8.184571 13.476649 10.543413 10.553626 10.473627 32 H 8.297039 5.787331 5.420724 5.614276 6.128195 33 H 4.994101 6.004484 5.570111 2.733117 3.434795 34 H 4.728583 2.553337 4.533217 2.447050 1.973295 35 H 8.024812 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091736 2.206357 3.374690 3.655264 37 H 2.418547 9.121800 7.673494 5.198258 5.086259 38 H 4.387432 10.811903 8.814643 7.138485 7.038185 39 H 6.741422 12.805519 10.470915 9.418899 9.310003 40 H 7.148842 11.607190 8.228091 9.035345 9.006339 41 H 4.959978 9.332152 5.951857 6.591662 6.598602 42 H 4.929367 6.230368 2.321321 3.301655 4.062582 43 H 3.917974 6.721334 3.881375 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934590 6.033583 0.000000 10 N 15.562546 14.362252 13.533184 7.600053 0.000000 11 C 1.358470 1.319826 2.079597 8.010289 15.522502 12 C 1.319534 2.205980 1.346236 6.796206 14.317630 13 C 3.592256 2.429190 1.440074 4.678419 12.115594 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484236 3.304211 2.948239 4.633146 12.044141 16 C 4.466327 3.853271 3.562972 5.554160 12.879503 17 C 5.175831 4.475791 4.551803 6.587140 13.653629 18 C 5.878885 4.697019 5.042466 6.827832 13.627464 19 C 5.858572 4.228433 4.604945 6.124838 12.875621 20 C 5.189948 3.492867 3.580417 5.033295 12.100943 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740154 5.839811 4.851539 1.340486 8.896647 23 C 8.459932 7.970560 6.814771 2.304412 7.769062 24 C 8.869254 8.021121 7.003895 1.338563 6.855551 25 C 10.291812 9.329583 8.367539 2.436251 5.384959 26 C 11.286627 10.495418 9.453211 3.715340 4.829049 27 C 12.605773 11.717611 10.720567 4.856419 3.506367 28 C 13.013784 11.901022 11.020342 5.057156 2.591660 29 C 12.168462 10.892663 10.111041 4.213455 3.508884 30 C 10.799148 9.570965 8.760071 2.828939 4.829960 31 C 14.417878 13.252543 12.402487 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958544 16.437215 33 H 2.150368 3.232362 2.133117 6.585630 14.010029 34 H 4.282507 4.214511 3.689683 5.763118 13.109433 35 H 6.717989 5.601585 6.056177 7.743479 14.279719 36 H 6.272143 4.752650 4.177038 2.555344 9.723837 37 H 9.177186 8.868222 7.660471 3.341390 7.707834 38 H 11.132832 10.555483 9.428050 4.074913 5.627907 39 H 13.403193 12.623057 11.578158 5.820032 3.487771 40 H 12.667377 11.238229 10.562436 4.851952 3.491562 41 H 10.205218 8.824017 8.118622 2.465726 5.649231 42 H 4.204136 2.494593 2.050850 4.783282 11.989543 43 H 3.978242 3.228778 2.077004 4.574814 11.838726 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547363 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341053 3.969516 3.594572 2.565990 1.398191 17 C 4.840378 4.971828 4.736705 3.836324 2.398410 18 C 5.238056 5.729036 5.117691 4.364875 2.800600 19 C 5.067303 5.565233 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421696 22 C 6.831142 5.520467 3.575137 2.567058 3.605106 23 C 8.819941 7.177288 5.635643 4.726992 5.828001 24 C 9.022441 7.606574 5.685369 4.788728 5.745955 25 C 10.386089 9.031813 7.004747 6.157928 7.020551 26 C 11.494240 9.999736 8.124557 7.291087 8.226973 27 C 12.760309 11.322578 9.359992 8.550767 9.422826 28 C 13.024840 11.762088 9.617979 8.834739 9.577044 29 C 12.064696 10.958504 8.698875 7.932129 8.569143 30 C 10.721304 9.588316 7.357759 6.558979 7.239131 31 C 14.398510 13.170073 10.990346 10.229286 10.930845 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487356 3.741652 3.832501 2.795765 2.180895 35 H 6.034950 6.692164 6.194104 5.448940 3.885063 36 H 5.947652 5.248845 2.897711 2.194042 2.665969 37 H 9.645522 7.894562 6.547231 5.672514 6.789794 38 H 11.467261 9.834994 8.168910 7.337268 8.364303 39 H 13.628211 12.107518 10.241283 9.438121 10.353637 40 H 12.455466 11.499246 9.150830 8.426987 8.943111 41 H 10.016163 9.045473 6.721326 5.948178 6.505888 42 H 3.742307 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538768 4.670080 4.969522 4.258902 2.988591 22 C 4.475062 5.641389 6.060769 5.465139 4.278797 23 C 6.407986 7.592699 8.190938 7.761137 6.643900 24 C 6.518133 7.594740 7.960642 7.363575 6.287383 25 C 7.821842 8.807600 9.052864 8.396695 7.400260 26 C 8.936872 9.957329 10.296975 9.712516 8.709226 27 C 10.162079 11.118663 11.366851 10.739318 9.793545 28 C 10.404193 11.260101 11.336806 10.614746 9.749959 29 C 9.470549 10.263783 10.225169 9.429965 8.605574 30 C 8.146459 8.998039 9.027810 8.249656 7.355561 31 C 11.763475 12.570745 12.585961 11.845136 11.033482 32 H 4.996505 5.235841 5.486078 5.386823 5.083813 33 H 4.296607 5.442754 6.347403 6.234896 5.235009 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941425 4.852679 4.840362 3.892217 2.682865 37 H 7.263823 8.453498 9.130971 8.773135 7.671974 38 H 8.977418 10.065975 10.544721 10.049612 9.003893 39 H 11.040499 12.020315 12.329438 11.745710 10.789658 40 H 9.890994 10.587154 10.407672 9.547448 8.813577 41 H 7.487242 8.271994 8.187377 7.333476 6.476628 42 H 4.065050 5.019989 5.103279 4.179693 2.924032 43 H 4.457961 5.693280 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546918 4.969586 3.755921 2.420971 30 C 5.104953 4.162928 3.794451 2.477544 1.401569 31 C 8.794820 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856889 10.014248 11.358256 33 H 4.651906 5.283624 6.628000 7.230443 8.675834 34 H 3.870698 4.582683 6.217581 6.558863 7.926775 35 H 6.001082 7.048112 9.122714 8.859016 9.887632 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942132 38 H 6.207806 4.844869 2.713530 2.746423 2.166888 39 H 8.157353 6.875236 5.058038 4.652630 3.404389 40 H 6.951784 6.188908 5.915338 4.624227 3.405289 41 H 4.473620 3.773298 4.068259 2.667122 2.148737 42 H 2.697289 3.899153 6.108001 5.916490 7.110846 43 H 2.776040 3.502001 5.234137 5.407098 6.721348 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498054 13.747698 13.963593 12.959654 11.630612 33 H 9.529972 10.881021 11.436637 10.743295 9.373940 34 H 8.925909 10.206620 10.589898 9.770311 8.426576 35 H 11.126052 12.148594 12.065415 10.938657 9.797705 36 H 6.254015 7.325303 7.312781 6.220074 4.921227 37 H 2.886189 4.219585 5.268023 5.307092 4.317981 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317035 9.466551 9.573200 8.551186 7.264185 43 H 7.733732 8.983239 9.337790 8.524620 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323277 0.000000 33 H 12.855323 4.163681 0.000000 34 H 11.975985 5.215700 3.842611 0.000000 35 H 13.269990 6.135910 7.332427 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509847 5.818841 37 H 6.599715 10.698030 7.239578 6.963538 10.046350 38 H 4.577036 12.501035 9.261580 8.836127 11.402412 39 H 2.671658 14.634830 11.600076 11.016328 13.111467 40 H 2.674216 13.300105 11.371117 10.291477 11.063142 41 H 4.594840 10.879724 8.942919 7.882145 8.945360 42 H 10.896135 4.584381 3.830807 4.536828 6.142229 43 H 10.712048 5.131587 2.761812 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610469 2.213233 0.000000 39 H 8.327078 4.661735 2.451591 0.000000 40 H 6.543076 6.332604 4.960174 4.304857 0.000000 41 H 4.110386 4.801783 4.301775 4.958854 2.479314 42 H 2.671492 7.083280 8.492032 10.401420 8.886613 43 H 3.318041 6.064228 7.698110 9.807323 9.053719 41 42 43 41 H 0.000000 42 H 6.520800 0.000000 43 H 6.682345 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167532 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5658784090 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000066 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 365 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2300 1848. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000840 0.000000094 0.000000313 2 9 -0.000001354 -0.000001463 0.000000681 3 9 -0.000001273 -0.000000042 -0.000000502 4 8 -0.000000054 -0.000000097 0.000000049 5 1 0.000000072 -0.000000363 0.000000365 6 7 -0.000001085 0.000000139 -0.000000634 7 7 -0.000001270 0.000000190 -0.000000792 8 7 -0.000000906 0.000000296 -0.000000677 9 7 0.000000451 0.000000199 -0.000000010 10 7 0.000001907 0.000000583 0.000000398 11 6 -0.000001350 0.000000116 -0.000000724 12 6 -0.000000441 0.000000239 -0.000000474 13 6 -0.000000599 0.000000324 -0.000000606 14 6 -0.000000317 0.000000036 -0.000000163 15 6 -0.000000891 -0.000000459 0.000000008 16 6 -0.000000884 -0.000000750 0.000000279 17 6 -0.000001368 -0.000001169 0.000000369 18 6 -0.000001761 -0.000001070 0.000000264 19 6 -0.000001711 -0.000000797 -0.000000104 20 6 -0.000001321 -0.000000439 -0.000000366 21 6 -0.000000190 0.000000069 -0.000000237 22 6 0.000000278 0.000000095 0.000000171 23 6 0.000001295 0.000000230 0.000000330 24 6 0.000000967 0.000000193 0.000000290 25 6 0.000001146 0.000000341 0.000000264 26 6 0.000001706 0.000000370 0.000000427 27 6 0.000001866 0.000000467 0.000000520 28 6 0.000001556 0.000000427 0.000000344 29 6 0.000001039 0.000000395 0.000000162 30 6 0.000000849 0.000000275 0.000000105 31 6 0.000001781 0.000000512 0.000000342 32 1 -0.000001794 0.000000027 -0.000000861 33 1 -0.000000183 0.000000282 -0.000000328 34 1 -0.000000611 -0.000000781 0.000000465 35 1 -0.000002067 -0.000001448 0.000000325 36 1 -0.000000463 0.000000104 -0.000000295 37 1 0.000001648 0.000000245 0.000000533 38 1 0.000001950 0.000000428 0.000000584 39 1 0.000002309 0.000000539 0.000000599 40 1 0.000000771 0.000000348 0.000000040 41 1 0.000000429 0.000000229 -0.000000002 42 1 -0.000000797 0.000000449 -0.000000806 43 1 -0.000000172 0.000000637 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000814 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 0.000000027 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 99 DE= 1.82D-12 DEPred=-1.02D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00110 0.00274 0.00362 0.00422 0.00650 Eigenvalues --- 0.01162 0.01509 0.01540 0.01707 0.01797 Eigenvalues --- 0.01812 0.01839 0.01943 0.02068 0.02074 Eigenvalues --- 0.02077 0.02120 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02274 Eigenvalues --- 0.02408 0.02461 0.02490 0.02516 0.02598 Eigenvalues --- 0.02636 0.04184 0.04678 0.04792 0.05477 Eigenvalues --- 0.05542 0.06368 0.06601 0.07135 0.07383 Eigenvalues --- 0.07561 0.08422 0.09372 0.11796 0.12688 Eigenvalues --- 0.15162 0.15661 0.15813 0.15950 0.15969 Eigenvalues --- 0.15999 0.16008 0.16013 0.16041 0.16141 Eigenvalues --- 0.16211 0.16488 0.18784 0.21083 0.22043 Eigenvalues --- 0.22652 0.23000 0.23136 0.23641 0.23707 Eigenvalues --- 0.23851 0.24247 0.24753 0.24850 0.24963 Eigenvalues --- 0.25052 0.25363 0.25796 0.25900 0.26392 Eigenvalues --- 0.27639 0.28687 0.32148 0.33485 0.34291 Eigenvalues --- 0.34431 0.34795 0.34993 0.35231 0.35333 Eigenvalues --- 0.35369 0.35404 0.35449 0.35584 0.35835 Eigenvalues --- 0.35869 0.36004 0.36137 0.36969 0.40350 Eigenvalues --- 0.40474 0.41024 0.41420 0.42011 0.42503 Eigenvalues --- 0.43265 0.44236 0.44944 0.45702 0.45983 Eigenvalues --- 0.46624 0.46692 0.46884 0.47462 0.49062 Eigenvalues --- 0.49518 0.50912 0.51675 0.52421 0.52596 Eigenvalues --- 0.54112 0.54485 0.55079 0.55850 0.57253 Eigenvalues --- 0.60316 0.65980 1.26959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.58756566D-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= 1.10495173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004759 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00001 0.00001 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03884 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12959 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D79 -3.08785 -0.00000 0.00000 -0.00007 -0.00007 -3.08792 D80 0.05421 -0.00000 0.00000 -0.00007 -0.00007 0.05415 D81 0.06452 -0.00000 0.00000 -0.00007 -0.00007 0.06445 D82 -3.07660 -0.00000 0.00000 -0.00007 -0.00007 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00001 -0.00001 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00001 0.00001 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.351835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198799 5.352529 7.722982 2 9 0 -0.353032 7.413142 1.487274 3 9 0 2.966460 10.152436 4.811428 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796884 5.734397 4.989642 6 7 0 5.148893 6.094994 1.614895 7 7 0 4.904317 8.154319 2.517140 8 7 0 4.749821 7.200368 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141983 7.441123 1.432334 12 6 0 4.893849 5.982669 2.904665 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391217 3.246317 17 6 0 0.432546 8.101819 2.334567 18 6 0 0.407850 9.498251 2.323079 19 6 0 1.253122 10.183135 3.174631 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579159 7.838787 6.473705 22 6 0 2.214462 7.117884 7.595912 23 6 0 1.759254 5.500522 9.343262 24 6 0 1.640895 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061452 6.428830 12.130119 27 6 0 0.705920 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755685 9.173225 12.537148 30 6 0 1.110462 8.693792 11.287476 31 6 0 0.183567 8.762089 14.885452 32 1 0 5.323323 7.910866 0.474996 33 1 0 4.805652 5.068018 3.472740 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997016 1.682667 36 1 0 2.596139 8.916408 6.601155 37 1 0 1.599226 4.618041 9.947932 38 1 0 1.181477 5.359938 11.990837 39 1 0 0.549052 6.204888 14.203616 40 1 0 0.635319 10.238402 12.701910 41 1 0 1.270411 9.380674 10.464063 42 1 0 4.681293 8.595167 4.962318 43 1 0 5.015483 6.929223 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788847 4.947766 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659062 5.607466 4.195885 4.770211 7 N 6.501588 5.408298 3.607148 4.006569 4.650315 8 N 5.300190 5.475174 3.704108 2.859797 3.634220 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627773 11 C 7.252366 5.495360 4.847928 4.596921 5.172721 12 C 5.556668 5.620054 4.973684 3.037253 3.741653 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478389 17 C 6.301846 1.345108 4.093971 4.176475 3.809925 18 C 7.039422 2.371749 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356818 6.605692 4.426670 4.360059 24 C 2.559463 8.495987 6.070923 4.893695 4.867576 25 C 3.989952 9.716609 7.075313 6.352773 6.303235 26 C 4.677055 10.781456 8.429564 7.296397 7.211762 27 C 6.055453 11.955285 9.444494 8.636676 8.544941 28 C 6.760644 12.169628 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992275 31 C 8.184573 13.476601 10.543410 10.553626 10.473622 32 H 8.297050 5.787351 5.420708 5.614282 6.128198 33 H 4.994115 6.004474 5.570101 2.733111 3.434784 34 H 4.728566 2.553337 4.533218 2.447052 1.973287 35 H 8.024797 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198257 5.086252 38 H 4.387436 10.811809 8.814654 7.138488 7.038159 39 H 6.741424 12.805428 10.470921 9.418899 9.309981 40 H 7.148843 11.607196 8.228081 9.035344 9.006352 41 H 4.959978 9.332176 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917992 6.721337 3.881371 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362256 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346237 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484231 3.304215 2.948237 4.633136 12.044124 16 C 4.466328 3.853285 3.562976 5.554142 12.879473 17 C 5.175829 4.475804 4.551805 6.587119 13.653589 18 C 5.878876 4.697024 5.042463 6.827813 13.627424 19 C 5.858559 4.228430 4.604939 6.124825 12.875593 20 C 5.189936 3.492862 3.580410 5.033288 12.100927 21 C 5.766488 4.600036 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286654 10.495442 9.453240 3.715342 4.829049 27 C 12.605798 11.717632 10.720593 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252547 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958547 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282516 4.214530 3.689692 5.763099 13.109402 35 H 6.717980 5.601590 6.056175 7.743457 14.279671 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132874 10.555522 9.428096 4.074918 5.627906 39 H 13.403227 12.623087 11.578194 5.820034 3.487771 40 H 12.667363 11.238207 10.562418 4.851948 3.491562 41 H 10.205199 8.823990 8.118598 2.465721 5.649231 42 H 4.204135 2.494590 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317946 3.259343 1.547362 0.000000 15 C 4.176848 3.770039 2.560717 1.564292 0.000000 16 C 4.341063 3.969514 3.594575 2.565990 1.398191 17 C 4.840386 4.971824 4.736707 3.836324 2.398409 18 C 5.238055 5.729027 5.117691 4.364875 2.800600 19 C 5.067294 5.565222 4.441376 3.859027 2.422322 20 C 4.526779 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726993 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494263 9.999767 8.124590 7.291091 8.226952 27 C 12.760330 11.322608 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990358 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275522 4.929601 33 H 3.147699 1.080313 2.846973 3.368094 4.164555 34 H 4.487374 3.741656 3.832506 2.795766 2.180895 35 H 6.034949 6.692155 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645535 7.894578 6.547243 5.672514 6.789783 38 H 11.467299 9.835041 8.168959 7.337276 8.364277 39 H 13.628241 12.107557 10.241323 9.438125 10.353610 40 H 12.455446 11.499233 9.150811 8.426980 8.943109 41 H 10.016141 9.045455 6.721298 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767488 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988591 22 C 4.475048 5.641374 6.060756 5.465131 4.278792 23 C 6.407965 7.592674 8.190916 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287375 25 C 7.821817 8.807569 9.052834 8.396676 7.400249 26 C 8.936828 9.957272 10.296921 9.712482 8.709208 27 C 10.162036 11.118606 11.366797 10.739282 9.793526 28 C 10.404165 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263771 10.225157 9.429956 8.605567 30 C 8.146452 8.998033 9.027804 8.249652 7.355557 31 C 11.763445 12.570706 12.585923 11.845110 11.033467 32 H 4.996518 5.235853 5.486080 5.386815 5.083805 33 H 4.296598 5.442743 6.347390 6.234883 5.234997 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840360 3.892217 2.682866 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977362 10.065902 10.544652 10.049570 9.003873 39 H 11.040446 12.020243 12.329369 11.745666 10.789636 40 H 9.890995 10.587158 10.407676 9.547449 8.813574 41 H 7.487255 8.272013 8.187397 7.333489 6.476633 42 H 4.065054 5.019992 5.103280 4.179692 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177794 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216522 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014255 11.358262 33 H 4.651906 5.283632 6.628018 7.230459 8.675852 34 H 3.870692 4.582668 6.217557 6.558840 7.926748 35 H 6.001077 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916502 7.110858 43 H 2.776044 3.502015 5.234161 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498074 13.747715 13.963596 12.959644 11.630601 33 H 9.530008 10.881055 11.436656 10.743298 9.373941 34 H 8.925863 10.206575 10.589868 9.770300 8.426569 35 H 11.125988 12.148528 12.065372 10.938643 9.797699 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466582 9.573210 8.551175 7.264171 43 H 7.733784 8.983288 9.337814 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215721 3.842606 0.000000 35 H 13.269944 6.135912 7.332413 4.262471 0.000000 36 H 8.629826 6.780742 5.429460 4.509843 5.818838 37 H 6.599721 10.698042 7.239597 6.963513 10.046324 38 H 4.577035 12.501069 9.261633 8.836066 11.402330 39 H 2.671658 14.634856 11.600121 11.016271 13.111383 40 H 2.674216 13.300084 11.371109 10.291478 11.063147 41 H 4.594840 10.879701 8.942904 7.882158 8.945384 42 H 10.896145 4.584379 3.830808 4.536834 6.142230 43 H 10.712071 5.131586 2.761817 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083291 8.492085 10.401463 8.886586 43 H 3.318041 6.064250 7.698187 9.807386 9.053698 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682311 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663001360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000067 -0.000039 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2715 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2011 727. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000841 0.000000191 0.000000349 2 9 -0.000001402 -0.000001491 0.000000632 3 9 -0.000001367 -0.000000153 -0.000000676 4 8 0.000000127 -0.000000061 0.000000018 5 1 -0.000000080 -0.000000359 0.000000354 6 7 -0.000000822 0.000000141 -0.000000644 7 7 -0.000001391 0.000000126 -0.000000849 8 7 -0.000000635 0.000000193 -0.000000626 9 7 0.000000469 0.000000138 0.000000029 10 7 0.000001953 0.000000562 0.000000343 11 6 -0.000001438 0.000000168 -0.000000801 12 6 -0.000000750 0.000000329 -0.000000381 13 6 -0.000000592 0.000000360 -0.000000480 14 6 -0.000000507 0.000000054 -0.000000204 15 6 -0.000000737 -0.000000588 0.000000124 16 6 -0.000000937 -0.000000731 0.000000227 17 6 -0.000001313 -0.000000992 0.000000434 18 6 -0.000001701 -0.000001288 0.000000140 19 6 -0.000001807 -0.000000723 -0.000000133 20 6 -0.000001197 -0.000000300 -0.000000062 21 6 -0.000000181 0.000000027 -0.000000227 22 6 0.000000337 0.000000127 0.000000081 23 6 0.000001239 0.000000213 0.000000331 24 6 0.000000873 0.000000249 0.000000386 25 6 0.000001205 0.000000348 0.000000225 26 6 0.000001728 0.000000435 0.000000385 27 6 0.000001915 0.000000562 0.000000478 28 6 0.000001598 0.000000402 0.000000234 29 6 0.000000989 0.000000335 0.000000229 30 6 0.000000846 0.000000184 0.000000073 31 6 0.000001690 0.000000571 0.000000480 32 1 -0.000001766 0.000000020 -0.000000918 33 1 -0.000000185 0.000000284 -0.000000344 34 1 -0.000000634 -0.000000818 0.000000427 35 1 -0.000002110 -0.000001416 0.000000337 36 1 -0.000000477 0.000000088 -0.000000272 37 1 0.000001659 0.000000235 0.000000579 38 1 0.000002002 0.000000376 0.000000534 39 1 0.000002321 0.000000523 0.000000637 40 1 0.000000747 0.000000354 0.000000045 41 1 0.000000410 0.000000243 -0.000000030 42 1 -0.000000756 0.000000485 -0.000000803 43 1 -0.000000165 0.000000594 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000039 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 24 100 DE= 5.91D-12 DEPred=-1.35D-11 R=-4.37D-01 Trust test=-4.37D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00088 0.00266 0.00386 0.00428 0.00673 Eigenvalues --- 0.01163 0.01515 0.01539 0.01705 0.01796 Eigenvalues --- 0.01810 0.01840 0.01960 0.02070 0.02073 Eigenvalues --- 0.02078 0.02114 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02275 Eigenvalues --- 0.02407 0.02458 0.02481 0.02515 0.02591 Eigenvalues --- 0.02660 0.04196 0.04701 0.04798 0.05492 Eigenvalues --- 0.05554 0.06393 0.06609 0.07084 0.07379 Eigenvalues --- 0.07572 0.08420 0.09388 0.11742 0.12675 Eigenvalues --- 0.15104 0.15690 0.15818 0.15950 0.15978 Eigenvalues --- 0.15999 0.16008 0.16014 0.16047 0.16149 Eigenvalues --- 0.16228 0.16490 0.18804 0.21076 0.22042 Eigenvalues --- 0.22651 0.22985 0.23129 0.23685 0.23766 Eigenvalues --- 0.23845 0.24285 0.24774 0.24859 0.24980 Eigenvalues --- 0.25073 0.25355 0.25802 0.25909 0.26410 Eigenvalues --- 0.27653 0.28702 0.32159 0.33494 0.34327 Eigenvalues --- 0.34403 0.34806 0.34993 0.35234 0.35334 Eigenvalues --- 0.35370 0.35401 0.35450 0.35587 0.35834 Eigenvalues --- 0.35881 0.36014 0.36296 0.36982 0.40372 Eigenvalues --- 0.40524 0.41117 0.41481 0.42041 0.42505 Eigenvalues --- 0.43249 0.44294 0.45006 0.45698 0.46082 Eigenvalues --- 0.46633 0.46694 0.46910 0.47492 0.49138 Eigenvalues --- 0.49561 0.50974 0.51699 0.52470 0.52766 Eigenvalues --- 0.54086 0.54447 0.55077 0.55832 0.57216 Eigenvalues --- 0.60289 0.66004 1.26963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.78654101D-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: 0.54289 0.45711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002125 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 -0.00000 2.61306 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 -0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 -0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 0.00000 -0.00000 1.91601 A6 2.11196 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 -0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 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0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 -0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 -0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 -0.00000 -0.00000 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D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.084701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413159 1.487258 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742696 5.923940 5.048035 5 1 0 1.796870 5.734404 4.989638 6 7 0 5.148898 6.094980 1.614905 7 7 0 4.904318 8.154308 2.517143 8 7 0 4.749821 7.200359 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323072 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579151 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061488 6.428831 12.130128 27 6 0 0.705960 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205825 35 1 0 -0.319264 9.997033 1.682660 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599214 4.618043 9.947929 38 1 0 1.181543 5.359942 11.990851 39 1 0 0.549121 6.204889 14.203632 40 1 0 0.635261 10.238396 12.701899 41 1 0 1.270349 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015473 6.929214 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045717 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439248 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607473 4.195884 4.770213 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555886 11.586459 11.712372 11.627775 11 C 7.252361 5.495354 4.847934 4.596917 5.172719 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266695 5.828260 2.986493 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478391 17 C 6.301852 1.345108 4.093970 4.176475 3.809926 18 C 7.039426 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980109 23 C 1.685351 8.356830 6.605692 4.426671 4.360061 24 C 2.559463 8.495999 6.070922 4.893696 4.867577 25 C 3.989952 9.716623 7.075312 6.352774 6.303237 26 C 4.677054 10.781485 8.429561 7.296398 7.211769 27 C 6.055452 11.955314 9.444492 8.636676 8.544947 28 C 6.760643 12.169645 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095256 8.401958 8.359092 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128195 33 H 4.994110 6.004485 5.570107 2.733116 3.434792 34 H 4.728573 2.553337 4.533217 2.447051 1.973291 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121780 7.673495 5.198258 5.086254 38 H 4.387434 10.811849 8.814649 7.138487 7.038170 39 H 6.741423 12.805466 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228085 9.035345 9.006345 41 H 4.959978 9.332161 5.951851 6.591663 6.598611 42 H 4.929373 6.230372 2.321319 3.301655 4.062582 43 H 3.917984 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633139 12.044130 16 C 4.466330 3.853277 3.562976 5.554149 12.879484 17 C 5.175834 4.475798 4.551806 6.587126 13.653604 18 C 5.878885 4.697022 5.042467 6.827818 13.627437 19 C 5.858569 4.228432 4.604944 6.124828 12.875601 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717623 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601589 6.056179 7.743463 14.279685 36 H 6.272141 4.752648 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707838 38 H 11.132855 10.555505 9.428076 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020543 26 C 11.494253 9.999753 8.124576 7.291090 8.226960 27 C 12.760321 11.322595 9.360009 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558976 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894571 6.547238 5.672514 6.789787 38 H 11.467282 9.835020 8.168937 7.337272 8.364287 39 H 13.628227 12.107540 10.241305 9.438123 10.353621 40 H 12.455456 11.499239 9.150820 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258899 2.988590 22 C 4.475053 5.641379 6.060760 5.465133 4.278793 23 C 6.407973 7.592684 8.190923 7.761127 6.643894 24 C 6.518119 7.594723 7.960625 7.363564 6.287377 25 C 7.821826 8.807580 9.052844 8.396681 7.400252 26 C 8.936846 9.957295 10.296941 9.712494 8.709215 27 C 10.162053 11.118628 11.366817 10.739295 9.793533 28 C 10.404175 11.260078 11.336782 10.614728 9.749949 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998032 9.027802 8.249650 7.355557 31 C 11.763456 12.570720 12.585935 11.845118 11.033472 32 H 4.996511 5.235848 5.486081 5.386821 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263810 8.453481 9.130955 8.773125 7.671968 38 H 8.977386 10.065932 10.544680 10.049586 9.003881 39 H 11.040468 12.020272 12.329396 11.745682 10.789644 40 H 9.890992 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122696 8.858996 9.887607 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108008 5.916497 7.110854 43 H 2.776042 3.502009 5.234151 5.407111 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881040 11.436648 10.743297 9.373941 34 H 8.925882 10.206594 10.589880 9.770302 8.426570 35 H 11.126012 12.148551 12.065384 10.938643 9.797696 36 H 6.254017 7.325305 7.312779 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317055 9.466569 9.573206 8.551181 7.264178 43 H 7.733762 8.983267 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215710 3.842615 0.000000 35 H 13.269957 6.135915 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963523 10.046332 38 H 4.577036 12.501053 9.261610 8.836092 11.402362 39 H 2.671658 14.634844 11.600101 11.016295 13.111415 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879711 8.942912 7.882150 8.945367 42 H 10.896142 4.584380 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492062 10.401445 8.886599 43 H 3.318042 6.064241 7.698153 9.807358 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661271283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000031 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2091 675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000859 0.000000122 0.000000298 2 9 -0.000001373 -0.000001462 0.000000689 3 9 -0.000001278 -0.000000045 -0.000000553 4 8 -0.000000003 -0.000000086 0.000000079 5 1 0.000000020 -0.000000372 0.000000348 6 7 -0.000000960 0.000000161 -0.000000610 7 7 -0.000001317 0.000000162 -0.000000779 8 7 -0.000000798 0.000000309 -0.000000620 9 7 0.000000445 0.000000196 0.000000048 10 7 0.000001920 0.000000577 0.000000381 11 6 -0.000001397 0.000000084 -0.000000765 12 6 -0.000000592 0.000000251 -0.000000490 13 6 -0.000000529 0.000000364 -0.000000609 14 6 -0.000000382 -0.000000010 -0.000000174 15 6 -0.000000889 -0.000000430 -0.000000043 16 6 -0.000000899 -0.000000776 0.000000289 17 6 -0.000001347 -0.000001128 0.000000388 18 6 -0.000001750 -0.000001118 0.000000207 19 6 -0.000001737 -0.000000793 -0.000000127 20 6 -0.000001317 -0.000000431 -0.000000239 21 6 -0.000000183 0.000000067 -0.000000151 22 6 0.000000312 0.000000092 0.000000061 23 6 0.000001244 0.000000200 0.000000388 24 6 0.000000956 0.000000224 0.000000230 25 6 0.000001170 0.000000320 0.000000277 26 6 0.000001695 0.000000385 0.000000474 27 6 0.000001892 0.000000494 0.000000482 28 6 0.000001554 0.000000448 0.000000351 29 6 0.000001026 0.000000347 0.000000174 30 6 0.000000837 0.000000315 0.000000128 31 6 0.000001771 0.000000507 0.000000323 32 1 -0.000001785 0.000000029 -0.000000870 33 1 -0.000000179 0.000000277 -0.000000344 34 1 -0.000000606 -0.000000784 0.000000433 35 1 -0.000002065 -0.000001432 0.000000326 36 1 -0.000000463 0.000000084 -0.000000293 37 1 0.000001654 0.000000250 0.000000559 38 1 0.000001974 0.000000407 0.000000557 39 1 0.000002313 0.000000533 0.000000605 40 1 0.000000765 0.000000351 0.000000037 41 1 0.000000424 0.000000227 -0.000000011 42 1 -0.000000804 0.000000455 -0.000000797 43 1 -0.000000179 0.000000626 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 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 24 101 DE= -4.87D-11 DEPred=-9.08D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 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 --- 0.00099 0.00269 0.00370 0.00423 0.00648 Eigenvalues --- 0.01162 0.01514 0.01542 0.01708 0.01798 Eigenvalues --- 0.01825 0.01840 0.01945 0.02069 0.02074 Eigenvalues --- 0.02078 0.02121 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02408 0.02459 0.02488 0.02516 0.02602 Eigenvalues --- 0.02639 0.04189 0.04677 0.04788 0.05477 Eigenvalues --- 0.05545 0.06374 0.06603 0.07120 0.07374 Eigenvalues --- 0.07563 0.08423 0.09381 0.11771 0.12691 Eigenvalues --- 0.15167 0.15679 0.15813 0.15947 0.15972 Eigenvalues --- 0.16000 0.16008 0.16013 0.16042 0.16139 Eigenvalues --- 0.16219 0.16480 0.18804 0.21101 0.22044 Eigenvalues --- 0.22650 0.22999 0.23147 0.23655 0.23727 Eigenvalues --- 0.23847 0.24258 0.24758 0.24854 0.24965 Eigenvalues --- 0.25051 0.25365 0.25794 0.25902 0.26392 Eigenvalues --- 0.27651 0.28683 0.32177 0.33470 0.34313 Eigenvalues --- 0.34426 0.34792 0.34994 0.35232 0.35334 Eigenvalues --- 0.35370 0.35403 0.35450 0.35584 0.35835 Eigenvalues --- 0.35870 0.36006 0.36175 0.36995 0.40371 Eigenvalues --- 0.40483 0.41007 0.41424 0.42004 0.42502 Eigenvalues --- 0.43250 0.44275 0.44977 0.45705 0.46028 Eigenvalues --- 0.46624 0.46693 0.46894 0.47490 0.49097 Eigenvalues --- 0.49531 0.50946 0.51676 0.52415 0.52634 Eigenvalues --- 0.54134 0.54525 0.55110 0.55855 0.57275 Eigenvalues --- 0.60300 0.65947 1.26962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.65289046D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.94156365D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001907 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 -0.00000 0.00000 -0.00003 -0.00003 0.06445 D82 -3.07664 -0.00000 0.00000 -0.00003 -0.00003 -3.07666 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.911885D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989641 6 7 0 5.148897 6.094992 1.614898 7 7 0 4.904316 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889752 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893852 5.982668 2.904667 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130973 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407849 9.498253 2.323079 19 6 0 1.253121 10.183136 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640893 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705924 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287475 31 6 0 0.183569 8.762089 14.885452 32 1 0 5.323322 7.910862 0.474996 33 1 0 4.805657 5.068017 3.472744 34 1 0 1.178597 6.308523 3.205834 35 1 0 -0.319278 9.997018 1.682669 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947931 38 1 0 1.181483 5.359938 11.990838 39 1 0 0.549059 6.204888 14.203617 40 1 0 0.635314 10.238401 12.701909 41 1 0 1.270405 9.380674 10.464062 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015482 6.929221 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823710 5.659065 5.607468 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627774 11 C 7.252365 5.495360 4.847929 4.596920 5.172720 12 C 5.556667 5.620058 4.973686 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701980 3.619360 2.369721 4.885620 4.835411 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356820 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075312 6.352774 6.303236 26 C 4.677055 10.781459 8.429563 7.296398 7.211763 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760643 12.169630 9.299060 9.129058 9.056293 29 C 6.313200 11.243971 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019040 6.992274 31 C 8.184573 13.476603 10.543411 10.553626 10.473622 32 H 8.297048 5.787349 5.420709 5.614280 6.128197 33 H 4.994115 6.004480 5.570103 2.733114 3.434788 34 H 4.728567 2.553336 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811813 8.814653 7.138488 7.038160 39 H 6.741424 12.805432 10.470921 9.418900 9.309982 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951848 6.591663 6.598620 42 H 4.929375 6.230374 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304214 2.948238 4.633136 12.044125 16 C 4.466330 3.853282 3.562977 5.554143 12.879475 17 C 5.175832 4.475803 4.551807 6.587119 13.653591 18 C 5.878881 4.697024 5.042466 6.827812 13.627424 19 C 5.858563 4.228431 4.604941 6.124824 12.875592 20 C 5.189939 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329589 8.367550 2.436251 5.384959 26 C 11.286652 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282518 4.214527 3.689693 5.763100 13.109404 35 H 6.717986 5.601591 6.056178 7.743456 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851949 3.491562 41 H 10.205200 8.823991 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238057 5.729032 5.117692 4.364875 2.800600 19 C 5.067297 5.565226 4.441377 3.859027 2.422322 20 C 4.526781 4.649193 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685380 4.788729 5.745944 25 C 10.386096 9.031826 7.004759 6.157928 7.020538 26 C 11.494262 9.999765 8.124588 7.291091 8.226952 27 C 12.760328 11.322606 9.360019 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164559 34 H 4.487372 3.741659 3.832506 2.795766 2.180895 35 H 6.034952 6.692161 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547243 5.672515 6.789783 38 H 11.467296 9.835039 8.168956 7.337275 8.364277 39 H 13.628239 12.107555 10.241320 9.438125 10.353611 40 H 12.455447 11.499233 9.150812 8.426980 8.943109 41 H 10.016142 9.045456 6.721299 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278792 23 C 6.407966 7.592675 8.190915 7.761123 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821818 8.807569 9.052834 8.396675 7.400249 26 C 8.936830 9.957274 10.296922 9.712482 8.709208 27 C 10.162037 11.118608 11.366798 10.739282 9.793526 28 C 10.404166 11.260066 11.336770 10.614720 9.749944 29 C 9.470539 10.263771 10.225156 9.429955 8.605566 30 C 8.146452 8.998032 9.027803 8.249650 7.355556 31 C 11.763447 12.570708 12.585923 11.845109 11.033467 32 H 4.996516 5.235852 5.486081 5.386817 5.083806 33 H 4.296603 5.442749 6.347396 6.234888 5.235001 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263803 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065904 10.544654 10.049570 9.003873 39 H 11.040448 12.020246 12.329370 11.745666 10.789636 40 H 9.890995 10.587157 10.407674 9.547447 8.813573 41 H 7.487255 8.272012 8.187394 7.333487 6.476631 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217559 6.558841 7.926750 35 H 6.001076 7.048097 9.122688 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436655 10.743297 9.373941 34 H 8.925865 10.206577 10.589870 9.770301 8.426570 35 H 11.125988 12.148528 12.065371 10.938641 9.797696 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317067 9.466580 9.573209 8.551175 7.264172 43 H 7.733781 8.983285 9.337812 8.524617 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855340 4.163681 0.000000 34 H 11.975957 5.215718 3.842612 0.000000 35 H 13.269943 6.135915 7.332420 4.262470 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046323 38 H 4.577035 12.501066 9.261630 8.836069 11.402331 39 H 2.671658 14.634854 11.600118 11.016274 13.111384 40 H 2.674216 13.300085 11.371110 10.291479 11.063144 41 H 4.594840 10.879702 8.942905 7.882158 8.945381 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712069 5.131587 2.761814 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698182 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662673338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000027 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1785 1292. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1735 548. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000855 0.000000157 0.000000303 2 9 -0.000001390 -0.000001476 0.000000665 3 9 -0.000001331 -0.000000100 -0.000000620 4 8 0.000000054 -0.000000065 0.000000051 5 1 -0.000000024 -0.000000365 0.000000351 6 7 -0.000000891 0.000000125 -0.000000587 7 7 -0.000001356 0.000000179 -0.000000813 8 7 -0.000000712 0.000000234 -0.000000638 9 7 0.000000450 0.000000150 0.000000060 10 7 0.000001934 0.000000572 0.000000368 11 6 -0.000001421 0.000000132 -0.000000774 12 6 -0.000000674 0.000000268 -0.000000455 13 6 -0.000000553 0.000000373 -0.000000545 14 6 -0.000000438 -0.000000017 -0.000000169 15 6 -0.000000820 -0.000000464 0.000000025 16 6 -0.000000924 -0.000000770 0.000000260 17 6 -0.000001331 -0.000001066 0.000000404 18 6 -0.000001733 -0.000001200 0.000000168 19 6 -0.000001762 -0.000000759 -0.000000124 20 6 -0.000001247 -0.000000368 -0.000000136 21 6 -0.000000183 0.000000048 -0.000000171 22 6 0.000000330 0.000000112 0.000000047 23 6 0.000001237 0.000000218 0.000000385 24 6 0.000000927 0.000000248 0.000000293 25 6 0.000001185 0.000000320 0.000000250 26 6 0.000001714 0.000000417 0.000000425 27 6 0.000001912 0.000000499 0.000000467 28 6 0.000001575 0.000000436 0.000000290 29 6 0.000001009 0.000000347 0.000000180 30 6 0.000000835 0.000000249 0.000000106 31 6 0.000001728 0.000000545 0.000000419 32 1 -0.000001776 0.000000028 -0.000000896 33 1 -0.000000179 0.000000293 -0.000000356 34 1 -0.000000616 -0.000000807 0.000000425 35 1 -0.000002086 -0.000001421 0.000000328 36 1 -0.000000469 0.000000083 -0.000000286 37 1 0.000001654 0.000000249 0.000000564 38 1 0.000001991 0.000000398 0.000000550 39 1 0.000002319 0.000000527 0.000000628 40 1 0.000000753 0.000000355 0.000000043 41 1 0.000000414 0.000000234 -0.000000020 42 1 -0.000000785 0.000000471 -0.000000802 43 1 -0.000000176 0.000000613 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000018 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 24 102 DE= 7.73D-12 DEPred=-1.91D-12 R=-4.04D+00 Trust test=-4.04D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00090 0.00267 0.00380 0.00427 0.00668 Eigenvalues --- 0.01158 0.01514 0.01541 0.01707 0.01797 Eigenvalues --- 0.01818 0.01839 0.01958 0.02070 0.02073 Eigenvalues --- 0.02078 0.02114 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02277 Eigenvalues --- 0.02406 0.02456 0.02480 0.02515 0.02597 Eigenvalues --- 0.02655 0.04195 0.04691 0.04798 0.05482 Eigenvalues --- 0.05554 0.06383 0.06609 0.07093 0.07365 Eigenvalues --- 0.07567 0.08422 0.09385 0.11705 0.12687 Eigenvalues --- 0.15127 0.15684 0.15808 0.15940 0.15978 Eigenvalues --- 0.15999 0.16008 0.16013 0.16045 0.16140 Eigenvalues --- 0.16205 0.16463 0.18728 0.21115 0.22044 Eigenvalues --- 0.22648 0.22994 0.23137 0.23669 0.23741 Eigenvalues --- 0.23852 0.24276 0.24772 0.24858 0.24975 Eigenvalues --- 0.25062 0.25350 0.25795 0.25904 0.26390 Eigenvalues --- 0.27647 0.28710 0.32152 0.33522 0.34303 Eigenvalues --- 0.34397 0.34763 0.34993 0.35233 0.35335 Eigenvalues --- 0.35370 0.35403 0.35450 0.35586 0.35835 Eigenvalues --- 0.35879 0.36018 0.36221 0.36912 0.40396 Eigenvalues --- 0.40519 0.41060 0.41505 0.42016 0.42504 Eigenvalues --- 0.43224 0.44306 0.45007 0.45700 0.46068 Eigenvalues --- 0.46645 0.46697 0.46910 0.47510 0.49091 Eigenvalues --- 0.49579 0.50921 0.51704 0.52447 0.52711 Eigenvalues --- 0.54125 0.54492 0.55111 0.55830 0.57236 Eigenvalues --- 0.60266 0.65951 1.26971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.27351257D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01368825D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002913 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08792 0.00000 0.00000 0.00004 0.00004 -3.08787 D80 0.05415 0.00000 0.00000 0.00004 0.00004 0.05419 D81 0.06445 0.00000 0.00000 0.00004 0.00004 0.06450 D82 -3.07666 0.00000 0.00000 0.00004 0.00004 -3.07662 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.048069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198779 5.352531 7.722977 2 9 0 -0.353016 7.413167 1.487248 3 9 0 2.966463 10.152439 4.811433 4 8 0 2.742689 5.923941 5.048033 5 1 0 1.796862 5.734407 4.989636 6 7 0 5.148900 6.094975 1.614910 7 7 0 4.904319 8.154303 2.517146 8 7 0 4.749820 7.200356 3.460388 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115157 9.158091 15.936222 11 6 0 5.141989 7.441103 1.432343 12 6 0 4.893849 5.982655 2.904679 13 6 0 4.426359 7.547103 4.820150 14 6 0 2.929923 7.315456 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198409 7.391231 3.246302 17 6 0 0.432558 8.101839 2.334549 18 6 0 0.407866 9.498270 2.323065 19 6 0 1.253134 10.183148 3.174627 20 6 0 2.054954 9.486349 4.035990 21 6 0 2.579146 7.838790 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759240 5.500523 9.343259 24 6 0 1.640887 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061506 6.428831 12.130132 27 6 0 0.705979 6.897849 13.384429 28 6 0 0.550903 8.274387 13.592692 29 6 0 0.755639 9.173219 12.537141 30 6 0 1.110413 8.693788 11.287467 31 6 0 0.183580 8.762083 14.885459 32 1 0 5.323333 7.910842 0.475005 33 1 0 4.805650 5.068006 3.472758 34 1 0 1.178596 6.308536 3.205818 35 1 0 -0.319255 9.997040 1.682652 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599208 4.618043 9.947929 38 1 0 1.181574 5.359943 11.990858 39 1 0 0.549153 6.204889 14.203640 40 1 0 0.635235 10.238393 12.701895 41 1 0 1.270320 9.380669 10.464045 42 1 0 4.681291 8.595158 4.962325 43 1 0 5.015467 6.929211 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823702 5.659064 5.607477 4.195883 4.770214 7 N 6.501581 5.408284 3.607157 4.006563 4.650311 8 N 5.300182 5.475171 3.704116 2.859795 3.634221 9 N 2.600468 7.604861 4.749089 4.200895 4.252279 10 N 9.343125 14.555899 11.586459 11.712372 11.627776 11 C 7.252358 5.495350 4.847938 4.596916 5.172719 12 C 5.556659 5.620059 4.973693 3.037253 3.741658 13 C 4.266693 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464192 2.521484 16 C 5.019727 2.345564 3.633169 2.789978 2.478392 17 C 6.301856 1.345108 4.093970 4.176474 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835411 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632858 4.186568 2.862903 2.980109 23 C 1.685351 8.356838 6.605691 4.426671 4.360063 24 C 2.559463 8.496007 6.070921 4.893696 4.867578 25 C 3.989952 9.716633 7.075311 6.352774 6.303238 26 C 4.677053 10.781502 8.429560 7.296397 7.211772 27 C 6.055452 11.955331 9.444491 8.636676 8.544950 28 C 6.760642 12.169657 9.299060 9.129058 9.056295 29 C 6.313199 11.243978 8.095256 8.401958 8.359091 30 C 5.005410 9.991292 6.892866 7.019039 6.992269 31 C 8.184572 13.476631 10.543411 10.553626 10.473625 32 H 8.297042 5.787336 5.420720 5.614276 6.128194 33 H 4.994106 6.004487 5.570110 2.733117 3.434795 34 H 4.728578 2.553337 4.533217 2.447051 1.973293 35 H 8.024805 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091734 2.206358 3.374690 3.655265 37 H 2.418546 9.121788 7.673494 5.198259 5.086256 38 H 4.387433 10.811870 8.814646 7.138487 7.038176 39 H 6.741422 12.805487 10.470917 9.418900 9.309995 40 H 7.148842 11.607190 8.228087 9.035345 9.006343 41 H 4.959978 9.332158 5.951853 6.591663 6.598608 42 H 4.929371 6.230370 2.321320 3.301655 4.062582 43 H 3.917980 6.721336 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317634 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633142 12.044134 16 C 4.466330 3.853274 3.562975 5.554153 12.879492 17 C 5.175834 4.475794 4.551805 6.587131 13.653614 18 C 5.878887 4.697021 5.042467 6.827823 13.627447 19 C 5.858573 4.228433 4.604946 6.124831 12.875608 20 C 5.189947 3.492866 3.580417 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814776 2.304412 7.769063 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291815 9.329585 8.367543 2.436251 5.384959 26 C 11.286636 10.495426 9.453220 3.715340 4.829049 27 C 12.605781 11.717618 10.720576 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213455 3.508884 30 C 10.799147 9.570961 8.760068 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010035 34 H 4.282512 4.214515 3.689686 5.763111 13.109422 35 H 6.717993 5.601588 6.056179 7.743468 14.279697 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868226 7.660475 3.341391 7.707836 38 H 11.132845 10.555496 9.428066 4.074915 5.627907 39 H 13.403204 12.623067 11.578170 5.820033 3.487771 40 H 12.667372 11.238222 10.562431 4.851951 3.491562 41 H 10.205212 8.824008 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978242 3.228778 2.077004 4.574820 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341056 3.969518 3.594573 2.565990 1.398191 17 C 4.840381 4.971831 4.736706 3.836324 2.398410 18 C 5.238058 5.729038 5.117692 4.364875 2.800600 19 C 5.067303 5.565234 4.441378 3.859026 2.422322 20 C 4.526787 4.649200 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635648 4.726992 5.827997 24 C 9.022444 7.606578 5.685373 4.788728 5.745951 25 C 10.386092 9.031818 7.004752 6.157928 7.020546 26 C 11.494248 9.999746 8.124569 7.291089 8.226965 27 C 12.760316 11.322588 9.360002 8.550768 9.422818 28 C 13.024842 11.762093 9.617983 8.834738 9.577038 29 C 12.064693 10.958504 8.698873 7.932127 8.569139 30 C 10.721301 9.588314 7.357757 6.558977 7.239128 31 C 14.398511 13.170077 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487361 3.741656 3.832503 2.795765 2.180895 35 H 6.034953 6.692167 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665968 37 H 9.645526 7.894567 6.547235 5.672515 6.789790 38 H 11.467273 9.835010 8.168926 7.337270 8.364293 39 H 13.628221 12.107531 10.241297 9.438122 10.353627 40 H 12.455460 11.499241 9.150824 8.426984 8.943109 41 H 10.016156 9.045467 6.721317 5.948175 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969519 4.258900 2.988590 22 C 4.475057 5.641383 6.060763 5.465134 4.278794 23 C 6.407979 7.592690 8.190928 7.761130 6.643896 24 C 6.518125 7.594730 7.960631 7.363568 6.287379 25 C 7.821833 8.807587 9.052851 8.396685 7.400255 26 C 8.936856 9.957308 10.296954 9.712502 8.709219 27 C 10.162063 11.118642 11.366830 10.739303 9.793537 28 C 10.404182 11.260087 11.336791 10.614734 9.749952 29 C 9.470544 10.263777 10.225162 9.429959 8.605570 30 C 8.146455 8.998035 9.027805 8.249651 7.355558 31 C 11.763464 12.570730 12.585945 11.845124 11.033475 32 H 4.996508 5.235844 5.486081 5.386823 5.083812 33 H 4.296609 5.442756 6.347405 6.234897 5.235009 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840360 3.892216 2.682864 37 H 7.263815 8.453487 9.130961 8.773128 7.671970 38 H 8.977398 10.065948 10.544695 10.049595 9.003885 39 H 11.040480 12.020289 12.329411 11.745692 10.789649 40 H 9.890993 10.587153 10.407670 9.547445 8.813574 41 H 7.487246 8.271998 8.187381 7.333477 6.476628 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675840 34 H 3.870696 4.582678 6.217573 6.558855 7.926766 35 H 6.001078 7.048105 9.122703 8.859003 9.887616 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776041 3.502006 5.234146 5.407106 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747703 13.963594 12.959651 11.630608 33 H 9.529984 10.881032 11.436644 10.743296 9.373941 34 H 8.925893 10.206605 10.589887 9.770306 8.426573 35 H 11.126026 12.148567 12.065395 10.938648 9.797699 36 H 6.254016 7.325304 7.312780 6.220072 4.921224 37 H 2.886189 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317047 9.466562 9.573204 8.551183 7.264181 43 H 7.733750 8.983256 9.337799 8.524619 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975974 5.215704 3.842615 0.000000 35 H 13.269969 6.135914 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818838 37 H 6.599717 10.698034 7.239584 6.963529 10.046338 38 H 4.577036 12.501045 9.261598 8.836106 11.402380 39 H 2.671658 14.634839 11.600091 11.016308 13.111434 40 H 2.674216 13.300098 11.371115 10.291477 11.063139 41 H 4.594840 10.879716 8.942914 7.882149 8.945364 42 H 10.896139 4.584381 3.830807 4.536831 6.142231 43 H 10.712056 5.131587 2.761811 4.514549 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492050 10.401435 8.886605 43 H 3.318041 6.064236 7.698136 9.807344 9.053712 41 42 43 41 H 0.000000 42 H 6.520788 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660178848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000853 0.000000093 0.000000299 2 9 -0.000001361 -0.000001461 0.000000693 3 9 -0.000001259 -0.000000026 -0.000000507 4 8 -0.000000062 -0.000000102 0.000000080 5 1 0.000000076 -0.000000365 0.000000356 6 7 -0.000001055 0.000000130 -0.000000591 7 7 -0.000001277 0.000000206 -0.000000790 8 7 -0.000000888 0.000000296 -0.000000645 9 7 0.000000443 0.000000185 0.000000033 10 7 0.000001908 0.000000584 0.000000402 11 6 -0.000001364 0.000000104 -0.000000736 12 6 -0.000000475 0.000000221 -0.000000519 13 6 -0.000000557 0.000000346 -0.000000613 14 6 -0.000000337 -0.000000003 -0.000000160 15 6 -0.000000907 -0.000000404 -0.000000039 16 6 -0.000000889 -0.000000773 0.000000290 17 6 -0.000001366 -0.000001167 0.000000366 18 6 -0.000001772 -0.000001083 0.000000242 19 6 -0.000001700 -0.000000776 -0.000000100 20 6 -0.000001341 -0.000000473 -0.000000343 21 6 -0.000000192 0.000000064 -0.000000158 22 6 0.000000297 0.000000109 0.000000088 23 6 0.000001262 0.000000225 0.000000374 24 6 0.000000972 0.000000216 0.000000235 25 6 0.000001156 0.000000312 0.000000280 26 6 0.000001705 0.000000380 0.000000444 27 6 0.000001883 0.000000447 0.000000499 28 6 0.000001550 0.000000451 0.000000357 29 6 0.000001035 0.000000385 0.000000142 30 6 0.000000838 0.000000305 0.000000127 31 6 0.000001784 0.000000504 0.000000322 32 1 -0.000001793 0.000000030 -0.000000859 33 1 -0.000000178 0.000000291 -0.000000341 34 1 -0.000000601 -0.000000779 0.000000452 35 1 -0.000002057 -0.000001442 0.000000320 36 1 -0.000000460 0.000000088 -0.000000302 37 1 0.000001653 0.000000253 0.000000540 38 1 0.000001961 0.000000427 0.000000579 39 1 0.000002313 0.000000538 0.000000602 40 1 0.000000767 0.000000348 0.000000039 41 1 0.000000424 0.000000226 -0.000000003 42 1 -0.000000809 0.000000451 -0.000000803 43 1 -0.000000179 0.000000641 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 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 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 24 103 DE= 3.64D-11 DEPred=-4.05D-12 R=-8.99D+00 Trust test=-8.99D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00105 0.00273 0.00367 0.00423 0.00656 Eigenvalues --- 0.01157 0.01507 0.01539 0.01707 0.01798 Eigenvalues --- 0.01822 0.01839 0.01950 0.02069 0.02074 Eigenvalues --- 0.02078 0.02117 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02276 Eigenvalues --- 0.02406 0.02460 0.02487 0.02515 0.02608 Eigenvalues --- 0.02639 0.04191 0.04676 0.04799 0.05466 Eigenvalues --- 0.05548 0.06385 0.06607 0.07126 0.07355 Eigenvalues --- 0.07565 0.08419 0.09379 0.11716 0.12687 Eigenvalues --- 0.15140 0.15671 0.15809 0.15940 0.15973 Eigenvalues --- 0.16000 0.16008 0.16013 0.16042 0.16134 Eigenvalues --- 0.16196 0.16466 0.18714 0.21134 0.22044 Eigenvalues --- 0.22646 0.22998 0.23141 0.23630 0.23711 Eigenvalues --- 0.23853 0.24255 0.24766 0.24856 0.24962 Eigenvalues --- 0.25048 0.25363 0.25795 0.25897 0.26360 Eigenvalues --- 0.27647 0.28707 0.32149 0.33550 0.34271 Eigenvalues --- 0.34409 0.34735 0.34995 0.35231 0.35333 Eigenvalues --- 0.35370 0.35405 0.35449 0.35584 0.35836 Eigenvalues --- 0.35872 0.36014 0.36128 0.36835 0.40370 Eigenvalues --- 0.40448 0.41030 0.41462 0.42011 0.42503 Eigenvalues --- 0.43227 0.44254 0.44970 0.45703 0.46007 Eigenvalues --- 0.46620 0.46689 0.46899 0.47496 0.49022 Eigenvalues --- 0.49566 0.50892 0.51679 0.52426 0.52577 Eigenvalues --- 0.54137 0.54454 0.55060 0.55822 0.57252 Eigenvalues --- 0.60300 0.66044 1.26956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.49538341D-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= 1.04573786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002914 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00004 -0.00004 -3.08792 D80 0.05419 -0.00000 0.00000 -0.00004 -0.00004 0.05415 D81 0.06450 -0.00000 0.00000 -0.00004 -0.00004 0.06445 D82 -3.07662 -0.00000 0.00000 -0.00004 -0.00004 -3.07666 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.840371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413144 1.487272 3 9 0 2.966461 10.152436 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796882 5.734398 4.989642 6 7 0 5.148895 6.094992 1.614897 7 7 0 4.904317 8.154317 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441120 1.432334 12 6 0 4.893851 5.982668 2.904666 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130973 16 6 0 1.198406 7.391219 3.246316 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407850 9.498253 2.323079 19 6 0 1.253122 10.183136 3.174632 20 6 0 2.054950 9.486342 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130120 27 6 0 0.705924 6.897849 13.384415 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323323 7.910863 0.474997 33 1 0 4.805655 5.068017 3.472743 34 1 0 1.178596 6.308523 3.205835 35 1 0 -0.319277 9.997018 1.682668 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947932 38 1 0 1.181483 5.359938 11.990838 39 1 0 0.549059 6.204888 14.203617 40 1 0 0.635314 10.238401 12.701909 41 1 0 1.270405 9.380674 10.464062 42 1 0 4.681293 8.595166 4.962319 43 1 0 5.015482 6.929222 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439247 4.573701 0.966396 0.000000 6 N 6.823710 5.659064 5.607467 4.195885 4.770212 7 N 6.501587 5.408296 3.607149 4.006568 4.650314 8 N 5.300189 5.475174 3.704109 2.859796 3.634221 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627773 11 C 7.252365 5.495360 4.847928 4.596920 5.172721 12 C 5.556667 5.620057 4.973685 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521484 16 C 5.019719 2.345564 3.633169 2.789979 2.478390 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980108 23 C 1.685351 8.356819 6.605692 4.426671 4.360059 24 C 2.559463 8.495988 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075313 6.352774 6.303235 26 C 4.677055 10.781459 8.429563 7.296398 7.211762 27 C 6.055453 11.955288 9.444493 8.636676 8.544941 28 C 6.760644 12.169630 9.299060 9.129058 9.056292 29 C 6.313200 11.243970 8.095254 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992274 31 C 8.184573 13.476603 10.543411 10.553626 10.473622 32 H 8.297048 5.787350 5.420709 5.614280 6.128197 33 H 4.994115 6.004478 5.570102 2.733113 3.434787 34 H 4.728567 2.553337 4.533218 2.447051 1.973288 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121769 7.673495 5.198258 5.086252 38 H 4.387435 10.811813 8.814653 7.138488 7.038160 39 H 6.741424 12.805432 10.470921 9.418900 9.309982 40 H 7.148843 11.607196 8.228082 9.035345 9.006351 41 H 4.959978 9.332174 5.951848 6.591663 6.598620 42 H 4.929375 6.230373 2.321316 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369193 15 C 4.484233 3.304214 2.948238 4.633136 12.044125 16 C 4.466330 3.853283 3.562977 5.554143 12.879474 17 C 5.175831 4.475803 4.551806 6.587119 13.653591 18 C 5.878879 4.697024 5.042465 6.827813 13.627424 19 C 5.858562 4.228430 4.604940 6.124825 12.875593 20 C 5.189938 3.492863 3.580411 5.033288 12.100928 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814783 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286652 10.495440 9.453238 3.715342 4.829049 27 C 12.605797 11.717630 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282517 4.214528 3.689693 5.763100 13.109403 35 H 6.717984 5.601590 6.056177 7.743457 14.279671 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555520 9.428093 4.074917 5.627906 39 H 13.403225 12.623085 11.578192 5.820034 3.487771 40 H 12.667363 11.238208 10.562419 4.851949 3.491562 41 H 10.205200 8.823992 8.118599 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770040 2.560717 1.564291 0.000000 16 C 4.341062 3.969516 3.594575 2.565990 1.398191 17 C 4.840386 4.971827 4.736708 3.836324 2.398409 18 C 5.238056 5.729030 5.117692 4.364875 2.800600 19 C 5.067296 5.565225 4.441377 3.859027 2.422322 20 C 4.526780 4.649192 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575143 2.567058 3.605099 23 C 8.819952 7.177303 5.635655 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999765 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360020 8.550769 9.422805 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932125 8.569135 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929601 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487373 3.741658 3.832506 2.795766 2.180895 35 H 6.034951 6.692159 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645533 7.894577 6.547242 5.672514 6.789783 38 H 11.467297 9.835039 8.168957 7.337275 8.364278 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499234 9.150812 8.426980 8.943109 41 H 10.016142 9.045456 6.721299 5.948171 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518112 7.594714 7.960618 7.363560 6.287375 25 C 7.821818 8.807569 9.052835 8.396675 7.400249 26 C 8.936830 9.957274 10.296923 9.712483 8.709209 27 C 10.162037 11.118608 11.366798 10.739283 9.793527 28 C 10.404166 11.260066 11.336771 10.614721 9.749945 29 C 9.470539 10.263771 10.225157 9.429956 8.605567 30 C 8.146452 8.998033 9.027803 8.249651 7.355557 31 C 11.763447 12.570708 12.585923 11.845110 11.033467 32 H 4.996517 5.235852 5.486081 5.386816 5.083806 33 H 4.296602 5.442747 6.347394 6.234887 5.235000 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065904 10.544654 10.049571 9.003873 39 H 11.040448 12.020246 12.329371 11.745666 10.789636 40 H 9.890994 10.587157 10.407674 9.547448 8.813574 41 H 7.487254 8.272012 8.187395 7.333487 6.476632 42 H 4.065054 5.019992 5.103281 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628017 7.230458 8.675851 34 H 3.870692 4.582669 6.217558 6.558841 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234159 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630602 33 H 9.530006 10.881053 11.436655 10.743297 9.373941 34 H 8.925865 10.206577 10.589870 9.770300 8.426569 35 H 11.125989 12.148529 12.065372 10.938642 9.797697 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317068 9.466580 9.573210 8.551176 7.264172 43 H 7.733782 8.983285 9.337813 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975956 5.215719 3.842610 0.000000 35 H 13.269944 6.135914 7.332418 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046324 38 H 4.577035 12.501066 9.261630 8.836069 11.402332 39 H 2.671658 14.634854 11.600119 11.016273 13.111385 40 H 2.674216 13.300085 11.371110 10.291478 11.063145 41 H 4.594840 10.879702 8.942905 7.882157 8.945382 42 H 10.896145 4.584379 3.830808 4.536834 6.142231 43 H 10.712070 5.131586 2.761815 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492082 10.401461 8.886587 43 H 3.318042 6.064249 7.698183 9.807383 9.053699 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662783499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2839 2593. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3200 998. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000851 0.000000168 0.000000318 2 9 -0.000001392 -0.000001480 0.000000656 3 9 -0.000001352 -0.000000124 -0.000000650 4 8 0.000000080 -0.000000068 0.000000044 5 1 -0.000000045 -0.000000366 0.000000349 6 7 -0.000000855 0.000000144 -0.000000608 7 7 -0.000001369 0.000000149 -0.000000831 8 7 -0.000000679 0.000000219 -0.000000615 9 7 0.000000459 0.000000156 0.000000037 10 7 0.000001943 0.000000566 0.000000355 11 6 -0.000001432 0.000000143 -0.000000797 12 6 -0.000000715 0.000000293 -0.000000430 13 6 -0.000000564 0.000000371 -0.000000526 14 6 -0.000000458 0.000000006 -0.000000175 15 6 -0.000000800 -0.000000511 0.000000045 16 6 -0.000000927 -0.000000758 0.000000252 17 6 -0.000001328 -0.000001046 0.000000415 18 6 -0.000001720 -0.000001213 0.000000155 19 6 -0.000001787 -0.000000770 -0.000000136 20 6 -0.000001214 -0.000000319 -0.000000086 21 6 -0.000000179 0.000000045 -0.000000192 22 6 0.000000330 0.000000113 0.000000066 23 6 0.000001235 0.000000217 0.000000371 24 6 0.000000907 0.000000237 0.000000320 25 6 0.000001194 0.000000332 0.000000243 26 6 0.000001718 0.000000424 0.000000418 27 6 0.000001915 0.000000518 0.000000469 28 6 0.000001583 0.000000423 0.000000272 29 6 0.000001003 0.000000343 0.000000194 30 6 0.000000838 0.000000234 0.000000098 31 6 0.000001713 0.000000555 0.000000440 32 1 -0.000001772 0.000000025 -0.000000903 33 1 -0.000000181 0.000000286 -0.000000349 34 1 -0.000000623 -0.000000808 0.000000422 35 1 -0.000002094 -0.000001419 0.000000334 36 1 -0.000000471 0.000000084 -0.000000280 37 1 0.000001657 0.000000242 0.000000571 38 1 0.000001994 0.000000387 0.000000543 39 1 0.000002320 0.000000526 0.000000630 40 1 0.000000751 0.000000356 0.000000043 41 1 0.000000412 0.000000237 -0.000000022 42 1 -0.000000774 0.000000475 -0.000000799 43 1 -0.000000172 0.000000606 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000026 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 24 104 DE= -6.82D-12 DEPred=-4.84D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00089 0.00268 0.00382 0.00428 0.00670 Eigenvalues --- 0.01154 0.01513 0.01539 0.01706 0.01797 Eigenvalues --- 0.01819 0.01839 0.01961 0.02071 0.02073 Eigenvalues --- 0.02079 0.02113 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02276 Eigenvalues --- 0.02404 0.02459 0.02482 0.02515 0.02602 Eigenvalues --- 0.02654 0.04202 0.04701 0.04802 0.05476 Eigenvalues --- 0.05556 0.06397 0.06614 0.07083 0.07353 Eigenvalues --- 0.07576 0.08425 0.09387 0.11650 0.12686 Eigenvalues --- 0.15115 0.15678 0.15815 0.15942 0.15978 Eigenvalues --- 0.16000 0.16008 0.16014 0.16046 0.16138 Eigenvalues --- 0.16192 0.16477 0.18734 0.21102 0.22044 Eigenvalues --- 0.22649 0.22994 0.23140 0.23665 0.23750 Eigenvalues --- 0.23854 0.24282 0.24772 0.24861 0.24975 Eigenvalues --- 0.25065 0.25357 0.25798 0.25903 0.26375 Eigenvalues --- 0.27646 0.28722 0.32147 0.33651 0.34286 Eigenvalues --- 0.34402 0.34726 0.34995 0.35233 0.35335 Eigenvalues --- 0.35371 0.35406 0.35449 0.35587 0.35836 Eigenvalues --- 0.35880 0.36026 0.36238 0.36798 0.40422 Eigenvalues --- 0.40483 0.41090 0.41490 0.42032 0.42503 Eigenvalues --- 0.43225 0.44293 0.45016 0.45701 0.46069 Eigenvalues --- 0.46642 0.46690 0.46913 0.47543 0.49022 Eigenvalues --- 0.49616 0.50928 0.51711 0.52456 0.52740 Eigenvalues --- 0.54139 0.54414 0.55044 0.55819 0.57226 Eigenvalues --- 0.60305 0.66218 1.26968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.28303541D-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= 8.94134649D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003777 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08792 0.00000 0.00000 0.00005 0.00005 -3.08786 D80 0.05415 0.00000 0.00000 0.00005 0.00005 0.05420 D81 0.06445 0.00000 0.00000 0.00006 0.00006 0.06451 D82 -3.07666 0.00000 0.00000 0.00006 0.00006 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.814516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198774 5.352531 7.722976 2 9 0 -0.353011 7.413172 1.487240 3 9 0 2.966464 10.152440 4.811434 4 8 0 2.742683 5.923942 5.048033 5 1 0 1.796856 5.734409 4.989634 6 7 0 5.148900 6.094971 1.614914 7 7 0 4.904321 8.154300 2.517149 8 7 0 4.749819 7.200353 3.460390 9 7 0 1.889742 7.722707 8.747284 10 7 0 -0.115152 9.158089 15.936225 11 6 0 5.141992 7.441099 1.432346 12 6 0 4.893847 5.982652 2.904682 13 6 0 4.426356 7.547101 4.820152 14 6 0 2.929919 7.315457 5.138502 15 6 0 2.021644 8.094503 4.130966 16 6 0 1.198409 7.391235 3.246298 17 6 0 0.432562 8.101843 2.334543 18 6 0 0.407871 9.498275 2.323060 19 6 0 1.253138 10.183151 3.174623 20 6 0 2.054956 9.486351 4.035989 21 6 0 2.579142 7.838790 6.473702 22 6 0 2.214443 7.117886 7.595908 23 6 0 1.759236 5.500524 9.343258 24 6 0 1.640885 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061520 6.428832 12.130136 27 6 0 0.705995 6.897849 13.384433 28 6 0 0.550905 8.274385 13.592693 29 6 0 0.755627 9.173217 12.537139 30 6 0 1.110399 8.693787 11.287465 31 6 0 0.183585 8.762081 14.885461 32 1 0 5.323338 7.910837 0.475008 33 1 0 4.805645 5.068002 3.472761 34 1 0 1.178596 6.308539 3.205813 35 1 0 -0.319247 9.997046 1.682644 36 1 0 2.596125 8.916411 6.601153 37 1 0 1.599203 4.618044 9.947928 38 1 0 1.181600 5.359945 11.990864 39 1 0 0.549182 6.204890 14.203648 40 1 0 0.635212 10.238390 12.701892 41 1 0 1.270296 9.380667 10.464040 42 1 0 4.681290 8.595155 4.962327 43 1 0 5.015462 6.929209 5.502413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789001 4.439250 4.573700 0.966396 0.000000 6 N 6.823700 5.659062 5.607479 4.195883 4.770214 7 N 6.501579 5.408282 3.607159 4.006563 4.650311 8 N 5.300180 5.475170 3.704118 2.859795 3.634222 9 N 2.600469 7.604866 4.749089 4.200895 4.252280 10 N 9.343124 14.555909 11.586460 11.712372 11.627777 11 C 7.252356 5.495348 4.847940 4.596916 5.172719 12 C 5.556656 5.620058 4.973695 3.037253 3.741658 13 C 4.266691 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464192 2.521484 16 C 5.019730 2.345564 3.633169 2.789978 2.478393 17 C 6.301859 1.345108 4.093970 4.176474 3.809928 18 C 7.039433 2.371748 3.628544 5.064847 4.817321 19 C 6.701987 3.619359 2.369721 4.885619 4.835411 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800300 2.875088 2.392890 2.691254 22 C 1.769991 6.632861 4.186567 2.862903 2.980109 23 C 1.685351 8.356844 6.605691 4.426670 4.360064 24 C 2.559463 8.496013 6.070921 4.893695 4.867579 25 C 3.989951 9.716640 7.075311 6.352773 6.303239 26 C 4.677053 10.781515 8.429559 7.296397 7.211775 27 C 6.055451 11.955345 9.444491 8.636676 8.544953 28 C 6.760642 12.169665 9.299061 9.129058 9.056296 29 C 6.313199 11.243981 8.095258 8.401958 8.359090 30 C 5.005410 9.991294 6.892868 7.019039 6.992268 31 C 8.184571 13.476640 10.543412 10.553626 10.473625 32 H 8.297040 5.787333 5.420722 5.614276 6.128195 33 H 4.994103 6.004486 5.570111 2.733117 3.434795 34 H 4.728581 2.553337 4.533217 2.447050 1.973294 35 H 8.024809 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091735 2.206358 3.374690 3.655264 37 H 2.418547 9.121794 7.673494 5.198258 5.086257 38 H 4.387433 10.811887 8.814645 7.138486 7.038180 39 H 6.741422 12.805504 10.470916 9.418899 9.309999 40 H 7.148842 11.607190 8.228089 9.035345 9.006341 41 H 4.959978 9.332154 5.951855 6.591662 6.598605 42 H 4.929369 6.230369 2.321321 3.301655 4.062582 43 H 3.917977 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934590 6.033584 0.000000 10 N 15.562547 14.362253 13.533186 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522503 12 C 1.319534 2.205980 1.346236 6.796207 14.317632 13 C 3.592256 2.429190 1.440074 4.678420 12.115596 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633144 12.044138 16 C 4.466329 3.853272 3.562973 5.554157 12.879498 17 C 5.175833 4.475793 4.551804 6.587136 13.653622 18 C 5.878886 4.697020 5.042467 6.827828 13.627455 19 C 5.858573 4.228433 4.604946 6.124834 12.875614 20 C 5.189948 3.492867 3.580417 5.033293 12.100940 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851540 1.340486 8.896646 23 C 8.459935 7.970562 6.814773 2.304412 7.769062 24 C 8.869256 8.021122 7.003897 1.338563 6.855551 25 C 10.291813 9.329584 8.367541 2.436251 5.384959 26 C 11.286631 10.495422 9.453215 3.715340 4.829049 27 C 12.605777 11.717614 10.720571 4.856419 3.506366 28 C 13.013785 11.901023 11.020344 5.057156 2.591660 29 C 12.168462 10.892661 10.111040 4.213455 3.508884 30 C 10.799147 9.570963 8.760070 2.828939 4.829960 31 C 14.417880 13.252543 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585631 14.010032 34 H 4.282509 4.214513 3.689685 5.763115 13.109428 35 H 6.717991 5.601586 6.056178 7.743474 14.279708 36 H 6.272142 4.752649 4.177038 2.555344 9.723836 37 H 9.177188 8.868224 7.660473 3.341390 7.707835 38 H 11.132838 10.555489 9.428058 4.074914 5.627907 39 H 13.403198 12.623062 11.578164 5.820032 3.487771 40 H 12.667375 11.238226 10.562434 4.851952 3.491562 41 H 10.205215 8.824013 8.118618 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989544 43 H 3.978242 3.228778 2.077004 4.574817 11.838730 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560716 1.564291 0.000000 16 C 4.341054 3.969517 3.594572 2.565990 1.398191 17 C 4.840379 4.971830 4.736706 3.836324 2.398410 18 C 5.238057 5.729037 5.117692 4.364875 2.800600 19 C 5.067304 5.565234 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421695 22 C 6.831142 5.520468 3.575138 2.567058 3.605105 23 C 8.819943 7.177290 5.635645 4.726992 5.827999 24 C 9.022443 7.606576 5.685371 4.788728 5.745953 25 C 10.386090 9.031815 7.004749 6.157928 7.020549 26 C 11.494244 9.999740 8.124563 7.291088 8.226969 27 C 12.760313 11.322583 9.359997 8.550767 9.422822 28 C 13.024841 11.762091 9.617981 8.834738 9.577041 29 C 12.064695 10.958504 8.698874 7.932128 8.569141 30 C 10.721303 9.588315 7.357758 6.558978 7.239129 31 C 14.398510 13.170075 10.990348 10.229286 10.930841 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487358 3.741654 3.832502 2.795765 2.180895 35 H 6.034952 6.692166 6.194105 5.448940 3.885063 36 H 5.947651 5.248845 2.897710 2.194042 2.665968 37 H 9.645524 7.894564 6.547233 5.672514 6.789792 38 H 11.467267 9.835001 8.168918 7.337269 8.364298 39 H 13.628216 12.107524 10.241290 9.438121 10.353632 40 H 12.455463 11.499244 9.150827 8.426986 8.943110 41 H 10.016160 9.045470 6.721322 5.948176 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969521 4.258901 2.988591 22 C 4.475059 5.641386 6.060766 5.465137 4.278795 23 C 6.407983 7.592695 8.190933 7.761133 6.643898 24 C 6.518129 7.594735 7.960636 7.363572 6.287381 25 C 7.821837 8.807594 9.052858 8.396690 7.400257 26 C 8.936864 9.957319 10.296965 9.712509 8.709223 27 C 10.162071 11.118653 11.366841 10.739311 9.793541 28 C 10.404188 11.260094 11.336799 10.614740 9.749956 29 C 9.470547 10.263780 10.225166 9.429962 8.605572 30 C 8.146457 8.998037 9.027808 8.249654 7.355559 31 C 11.763469 12.570738 12.585953 11.845130 11.033479 32 H 4.996506 5.235843 5.486080 5.386823 5.083813 33 H 4.296609 5.442755 6.347404 6.234897 5.235010 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840362 3.892217 2.682865 37 H 7.263819 8.453492 9.130966 8.773132 7.671972 38 H 8.977408 10.065962 10.544708 10.049604 9.003889 39 H 11.040490 12.020302 12.329425 11.745701 10.789654 40 H 9.890993 10.587153 10.407671 9.547446 8.813575 41 H 7.487244 8.271996 8.187379 7.333476 6.476628 42 H 4.065051 5.019990 5.103280 4.179694 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856891 10.014249 11.358257 33 H 4.651906 5.283626 6.628003 7.230445 8.675837 34 H 3.870697 4.582680 6.217577 6.558859 7.926770 35 H 6.001080 7.048109 9.122709 8.859010 9.887624 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207807 4.844869 2.713530 2.746423 2.166888 39 H 8.157354 6.875236 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915338 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108003 5.916492 7.110849 43 H 2.776040 3.502004 5.234141 5.407101 6.721352 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498058 13.747700 13.963594 12.959653 11.630610 33 H 9.529978 10.881026 11.436640 10.743295 9.373941 34 H 8.925901 10.206613 10.589893 9.770308 8.426574 35 H 11.126040 12.148581 12.065405 10.938652 9.797702 36 H 6.254016 7.325304 7.312780 6.220073 4.921226 37 H 2.886189 4.219585 5.268024 5.307093 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317041 9.466556 9.573202 8.551185 7.264183 43 H 7.733740 8.983247 9.337794 8.524620 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855326 4.163681 0.000000 34 H 11.975980 5.215702 3.842614 0.000000 35 H 13.269980 6.135912 7.332428 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509846 5.818840 37 H 6.599716 10.698032 7.239581 6.963533 10.046344 38 H 4.577036 12.501040 9.261588 8.836117 11.402397 39 H 2.671658 14.634834 11.600083 11.016318 13.111451 40 H 2.674216 13.300102 11.371116 10.291477 11.063140 41 H 4.594840 10.879721 8.942917 7.882147 8.945361 42 H 10.896137 4.584381 3.830807 4.536829 6.142230 43 H 10.712052 5.131587 2.761811 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610470 2.213232 0.000000 39 H 8.327079 4.661735 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110384 4.801784 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492040 10.401427 8.886609 43 H 3.318041 6.064232 7.698122 9.807333 9.053716 41 42 43 41 H 0.000000 42 H 6.520794 0.000000 43 H 6.682340 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659376540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2452 2227. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000844 0.000000091 0.000000307 2 9 -0.000001356 -0.000001459 0.000000691 3 9 -0.000001257 -0.000000035 -0.000000493 4 8 -0.000000054 -0.000000099 0.000000063 5 1 0.000000068 -0.000000363 0.000000357 6 7 -0.000001077 0.000000133 -0.000000608 7 7 -0.000001277 0.000000205 -0.000000790 8 7 -0.000000898 0.000000300 -0.000000663 9 7 0.000000443 0.000000186 0.000000021 10 7 0.000001908 0.000000585 0.000000398 11 6 -0.000001353 0.000000106 -0.000000721 12 6 -0.000000453 0.000000226 -0.000000505 13 6 -0.000000577 0.000000336 -0.000000614 14 6 -0.000000330 0.000000019 -0.000000172 15 6 -0.000000895 -0.000000432 -0.000000010 16 6 -0.000000888 -0.000000761 0.000000285 17 6 -0.000001367 -0.000001166 0.000000366 18 6 -0.000001768 -0.000001089 0.000000253 19 6 -0.000001704 -0.000000775 -0.000000101 20 6 -0.000001340 -0.000000474 -0.000000366 21 6 -0.000000192 0.000000070 -0.000000190 22 6 0.000000293 0.000000106 0.000000122 23 6 0.000001282 0.000000224 0.000000353 24 6 0.000000969 0.000000213 0.000000258 25 6 0.000001151 0.000000323 0.000000273 26 6 0.000001705 0.000000377 0.000000434 27 6 0.000001875 0.000000456 0.000000508 28 6 0.000001553 0.000000442 0.000000349 29 6 0.000001038 0.000000388 0.000000150 30 6 0.000000844 0.000000290 0.000000116 31 6 0.000001781 0.000000505 0.000000339 32 1 -0.000001794 0.000000029 -0.000000859 33 1 -0.000000181 0.000000286 -0.000000335 34 1 -0.000000604 -0.000000781 0.000000458 35 1 -0.000002061 -0.000001444 0.000000322 36 1 -0.000000462 0.000000098 -0.000000300 37 1 0.000001650 0.000000250 0.000000537 38 1 0.000001956 0.000000427 0.000000582 39 1 0.000002310 0.000000539 0.000000602 40 1 0.000000768 0.000000348 0.000000040 41 1 0.000000427 0.000000228 -0.000000004 42 1 -0.000000805 0.000000453 -0.000000805 43 1 -0.000000175 0.000000638 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000814 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 0.000000022 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 24 105 DE= -8.64D-12 DEPred=-6.81D-12 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00108 0.00274 0.00363 0.00424 0.00650 Eigenvalues --- 0.01154 0.01506 0.01538 0.01708 0.01798 Eigenvalues --- 0.01818 0.01839 0.01948 0.02069 0.02074 Eigenvalues --- 0.02078 0.02119 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02276 Eigenvalues --- 0.02408 0.02461 0.02491 0.02515 0.02617 Eigenvalues --- 0.02640 0.04194 0.04685 0.04793 0.05458 Eigenvalues --- 0.05549 0.06370 0.06609 0.07098 0.07352 Eigenvalues --- 0.07576 0.08448 0.09377 0.11719 0.12682 Eigenvalues --- 0.15103 0.15669 0.15805 0.15942 0.15972 Eigenvalues --- 0.16000 0.16008 0.16014 0.16043 0.16130 Eigenvalues --- 0.16190 0.16479 0.18695 0.21105 0.22045 Eigenvalues --- 0.22650 0.23003 0.23144 0.23611 0.23708 Eigenvalues --- 0.23854 0.24246 0.24764 0.24858 0.24963 Eigenvalues --- 0.25047 0.25372 0.25802 0.25898 0.26357 Eigenvalues --- 0.27641 0.28719 0.32169 0.33802 0.34233 Eigenvalues --- 0.34404 0.34742 0.34996 0.35230 0.35334 Eigenvalues --- 0.35370 0.35406 0.35449 0.35586 0.35836 Eigenvalues --- 0.35871 0.36011 0.36162 0.36805 0.40259 Eigenvalues --- 0.40417 0.41050 0.41466 0.42018 0.42501 Eigenvalues --- 0.43241 0.44218 0.44962 0.45707 0.45989 Eigenvalues --- 0.46646 0.46691 0.46901 0.47535 0.48948 Eigenvalues --- 0.49633 0.50841 0.51666 0.52475 0.52516 Eigenvalues --- 0.54154 0.54391 0.54999 0.55819 0.57229 Eigenvalues --- 0.60356 0.66444 1.26958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.96716878D-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= 1.07552949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003907 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00001 0.00001 1.78222 D21 -0.33312 0.00000 0.00000 0.00001 0.00001 -0.33311 D22 -2.41201 0.00000 0.00000 0.00001 0.00001 -2.41200 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31164 D24 2.85621 -0.00000 0.00000 0.00001 0.00001 2.85622 D25 0.77732 -0.00000 0.00000 0.00001 0.00001 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 -0.00000 0.00000 0.00001 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00001 0.00001 -1.08220 D43 -2.17875 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00006 -0.00006 -3.08792 D80 0.05420 -0.00000 0.00000 -0.00006 -0.00006 0.05415 D81 0.06451 -0.00000 0.00000 -0.00006 -0.00006 0.06445 D82 -3.07661 -0.00000 0.00000 -0.00006 -0.00006 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 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=-8.858965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722982 2 9 0 -0.353031 7.413143 1.487273 3 9 0 2.966460 10.152436 4.811428 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796883 5.734398 4.989642 6 7 0 5.148894 6.094993 1.614896 7 7 0 4.904317 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460379 9 7 0 1.889753 7.722704 8.747285 10 7 0 -0.115174 9.158099 15.936213 11 6 0 5.141983 7.441122 1.432334 12 6 0 4.893850 5.982668 2.904666 13 6 0 4.426367 7.547110 4.820143 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407850 9.498252 2.323079 19 6 0 1.253122 10.183135 3.174631 20 6 0 2.054950 9.486341 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061453 6.428830 12.130119 27 6 0 0.705922 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755684 9.173225 12.537147 30 6 0 1.110461 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885452 32 1 0 5.323323 7.910864 0.474996 33 1 0 4.805654 5.068017 3.472742 34 1 0 1.178596 6.308522 3.205836 35 1 0 -0.319277 9.997017 1.682668 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599225 4.618041 9.947932 38 1 0 1.181479 5.359938 11.990838 39 1 0 0.549054 6.204888 14.203616 40 1 0 0.635317 10.238402 12.701910 41 1 0 1.270409 9.380674 10.464063 42 1 0 4.681293 8.595167 4.962318 43 1 0 5.015483 6.929222 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788847 4.947766 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659063 5.607467 4.195885 4.770211 7 N 6.501587 5.408297 3.607149 4.006568 4.650315 8 N 5.300189 5.475174 3.704109 2.859796 3.634220 9 N 2.600468 7.604846 4.749090 4.200895 4.252278 10 N 9.343126 14.555869 11.586458 11.712372 11.627773 11 C 7.252365 5.495360 4.847928 4.596921 5.172721 12 C 5.556667 5.620056 4.973685 3.037253 3.741653 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521484 16 C 5.019718 2.345564 3.633170 2.789979 2.478389 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073388 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980109 23 C 1.685351 8.356819 6.605692 4.426670 4.360059 24 C 2.559463 8.495987 6.070923 4.893695 4.867576 25 C 3.989952 9.716609 7.075312 6.352773 6.303235 26 C 4.677055 10.781457 8.429563 7.296397 7.211762 27 C 6.055453 11.955286 9.444493 8.636676 8.544941 28 C 6.760644 12.169629 9.299060 9.129058 9.056293 29 C 6.313200 11.243970 8.095253 8.401958 8.359095 30 C 5.005411 9.991289 6.892864 7.019039 6.992275 31 C 8.184573 13.476601 10.543410 10.553626 10.473622 32 H 8.297049 5.787351 5.420709 5.614281 6.128198 33 H 4.994115 6.004476 5.570102 2.733112 3.434785 34 H 4.728567 2.553337 4.533218 2.447052 1.973287 35 H 8.024796 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091731 2.206359 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198257 5.086252 38 H 4.387435 10.811811 8.814653 7.138487 7.038159 39 H 6.741424 12.805429 10.470921 9.418899 9.309982 40 H 7.148843 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917991 6.721337 3.881371 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362255 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317643 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484232 3.304215 2.948238 4.633136 12.044124 16 C 4.466329 3.853284 3.562977 5.554142 12.879474 17 C 5.175830 4.475804 4.551806 6.587119 13.653590 18 C 5.878877 4.697024 5.042464 6.827813 13.627424 19 C 5.858560 4.228430 4.604939 6.124825 12.875593 20 C 5.189936 3.492863 3.580411 5.033288 12.100927 21 C 5.766488 4.600036 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851545 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495441 9.453239 3.715342 4.829049 27 C 12.605798 11.717631 10.720593 4.856420 3.506366 28 C 13.013794 11.901027 11.020353 5.057156 2.591660 29 C 12.168459 10.892652 10.111035 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252547 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282517 4.214529 3.689693 5.763099 13.109403 35 H 6.717982 5.601590 6.056176 7.743457 14.279671 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868233 7.660483 3.341391 7.707840 38 H 11.132872 10.555521 9.428095 4.074918 5.627906 39 H 13.403226 12.623086 11.578194 5.820034 3.487771 40 H 12.667363 11.238207 10.562419 4.851948 3.491562 41 H 10.205200 8.823991 8.118598 2.465721 5.649231 42 H 4.204135 2.494591 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574830 11.838749 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770039 2.560717 1.564291 0.000000 16 C 4.341063 3.969515 3.594575 2.565990 1.398191 17 C 4.840386 4.971825 4.736707 3.836324 2.398409 18 C 5.238056 5.729028 5.117691 4.364875 2.800600 19 C 5.067295 5.565223 4.441376 3.859027 2.422322 20 C 4.526780 4.649191 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177303 5.635656 4.726992 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494263 9.999766 8.124589 7.291091 8.226952 27 C 12.760329 11.322607 9.360021 8.550769 9.422804 28 C 13.024846 11.762102 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398515 13.170086 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929601 33 H 3.147699 1.080313 2.846973 3.368095 4.164556 34 H 4.487374 3.741657 3.832506 2.795766 2.180895 35 H 6.034950 6.692157 6.194104 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467298 9.835040 8.168958 7.337276 8.364277 39 H 13.628240 12.107556 10.241322 9.438125 10.353611 40 H 12.455447 11.499233 9.150811 8.426980 8.943109 41 H 10.016141 9.045455 6.721299 5.948170 6.505892 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767487 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060756 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287375 25 C 7.821817 8.807569 9.052834 8.396676 7.400249 26 C 8.936829 9.957273 10.296922 9.712482 8.709209 27 C 10.162036 11.118607 11.366797 10.739283 9.793527 28 C 10.404165 11.260065 11.336770 10.614721 9.749945 29 C 9.470538 10.263771 10.225157 9.429956 8.605567 30 C 8.146452 8.998033 9.027804 8.249651 7.355557 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996517 5.235853 5.486080 5.386815 5.083805 33 H 4.296600 5.442744 6.347392 6.234885 5.234999 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977363 10.065903 10.544653 10.049570 9.003873 39 H 11.040446 12.020244 12.329370 11.745666 10.789636 40 H 9.890995 10.587158 10.407675 9.547448 8.813574 41 H 7.487255 8.272013 8.187396 7.333488 6.476632 42 H 4.065054 5.019992 5.103280 4.179692 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177794 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651906 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582668 6.217558 6.558840 7.926749 35 H 6.001076 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234160 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498074 13.747714 13.963596 12.959644 11.630602 33 H 9.530007 10.881054 11.436656 10.743298 9.373941 34 H 8.925863 10.206576 10.589869 9.770300 8.426569 35 H 11.125989 12.148528 12.065372 10.938643 9.797698 36 H 6.254020 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317069 9.466581 9.573210 8.551175 7.264172 43 H 7.733783 8.983287 9.337813 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975955 5.215720 3.842608 0.000000 35 H 13.269944 6.135913 7.332415 4.262471 0.000000 36 H 8.629826 6.780742 5.429461 4.509843 5.818837 37 H 6.599721 10.698041 7.239596 6.963513 10.046324 38 H 4.577035 12.501068 9.261632 8.836067 11.402330 39 H 2.671658 14.634855 11.600120 11.016272 13.111384 40 H 2.674216 13.300084 11.371109 10.291479 11.063147 41 H 4.594840 10.879701 8.942904 7.882158 8.945383 42 H 10.896145 4.584379 3.830808 4.536834 6.142230 43 H 10.712071 5.131586 2.761816 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492084 10.401462 8.886587 43 H 3.318041 6.064250 7.698185 9.807385 9.053698 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663060798 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000056 -0.000032 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1714 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3221 1007. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 0.000000846 0.000000188 0.000000340 2 9 -0.000001403 -0.000001493 0.000000638 3 9 -0.000001369 -0.000000138 -0.000000682 4 8 0.000000095 -0.000000058 0.000000029 5 1 -0.000000053 -0.000000364 0.000000353 6 7 -0.000000828 0.000000134 -0.000000639 7 7 -0.000001383 0.000000142 -0.000000834 8 7 -0.000000646 0.000000206 -0.000000634 9 7 0.000000466 0.000000152 0.000000022 10 7 0.000001948 0.000000567 0.000000352 11 6 -0.000001440 0.000000150 -0.000000790 12 6 -0.000000745 0.000000319 -0.000000399 13 6 -0.000000577 0.000000367 -0.000000495 14 6 -0.000000484 0.000000014 -0.000000170 15 6 -0.000000774 -0.000000541 0.000000073 16 6 -0.000000930 -0.000000746 0.000000235 17 6 -0.000001314 -0.000001016 0.000000426 18 6 -0.000001710 -0.000001244 0.000000146 19 6 -0.000001799 -0.000000751 -0.000000135 20 6 -0.000001197 -0.000000294 -0.000000054 21 6 -0.000000174 0.000000033 -0.000000222 22 6 0.000000331 0.000000112 0.000000077 23 6 0.000001234 0.000000217 0.000000349 24 6 0.000000889 0.000000233 0.000000362 25 6 0.000001199 0.000000345 0.000000235 26 6 0.000001724 0.000000424 0.000000402 27 6 0.000001914 0.000000539 0.000000480 28 6 0.000001592 0.000000412 0.000000248 29 6 0.000000995 0.000000345 0.000000214 30 6 0.000000843 0.000000207 0.000000084 31 6 0.000001701 0.000000559 0.000000457 32 1 -0.000001769 0.000000021 -0.000000910 33 1 -0.000000182 0.000000287 -0.000000347 34 1 -0.000000630 -0.000000812 0.000000427 35 1 -0.000002103 -0.000001418 0.000000337 36 1 -0.000000473 0.000000082 -0.000000273 37 1 0.000001659 0.000000238 0.000000574 38 1 0.000001998 0.000000384 0.000000539 39 1 0.000002321 0.000000524 0.000000632 40 1 0.000000750 0.000000354 0.000000043 41 1 0.000000410 0.000000241 -0.000000024 42 1 -0.000000762 0.000000476 -0.000000800 43 1 -0.000000169 0.000000603 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000033 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 24 106 DE= 7.73D-12 DEPred=-8.86D-12 R=-8.73D-01 Trust test=-8.73D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00088 0.00266 0.00382 0.00428 0.00656 Eigenvalues --- 0.01152 0.01513 0.01539 0.01705 0.01797 Eigenvalues --- 0.01819 0.01839 0.01964 0.02072 0.02074 Eigenvalues --- 0.02082 0.02114 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02276 Eigenvalues --- 0.02406 0.02460 0.02483 0.02516 0.02607 Eigenvalues --- 0.02676 0.04208 0.04709 0.04799 0.05471 Eigenvalues --- 0.05555 0.06375 0.06615 0.07051 0.07356 Eigenvalues --- 0.07581 0.08556 0.09393 0.11628 0.12677 Eigenvalues --- 0.15075 0.15679 0.15836 0.15941 0.15979 Eigenvalues --- 0.16000 0.16008 0.16016 0.16048 0.16135 Eigenvalues --- 0.16189 0.16503 0.18741 0.21026 0.22048 Eigenvalues --- 0.22651 0.23011 0.23158 0.23660 0.23783 Eigenvalues --- 0.23878 0.24301 0.24771 0.24862 0.24978 Eigenvalues --- 0.25066 0.25363 0.25807 0.25923 0.26378 Eigenvalues --- 0.27668 0.28745 0.32243 0.33864 0.34256 Eigenvalues --- 0.34398 0.34703 0.34995 0.35232 0.35334 Eigenvalues --- 0.35370 0.35405 0.35449 0.35590 0.35835 Eigenvalues --- 0.35882 0.36043 0.36245 0.36745 0.40278 Eigenvalues --- 0.40445 0.41118 0.41507 0.42044 0.42502 Eigenvalues --- 0.43232 0.44282 0.45032 0.45705 0.46078 Eigenvalues --- 0.46674 0.46707 0.46933 0.47587 0.48995 Eigenvalues --- 0.49695 0.50817 0.51691 0.52474 0.52677 Eigenvalues --- 0.54147 0.54395 0.54972 0.55815 0.57233 Eigenvalues --- 0.60302 0.66411 1.26979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.31931011D-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= 8.84862665D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004720 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 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2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00001 -0.00001 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33311 D22 -2.41200 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00001 -0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00001 -0.00001 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00001 -0.00001 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00001 -0.00001 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 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0.00007 0.00007 0.06452 D82 -3.07667 0.00000 0.00000 0.00007 0.00007 -3.07660 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-1.048576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198769 5.352532 7.722975 2 9 0 -0.353006 7.413178 1.487232 3 9 0 2.966464 10.152440 4.811435 4 8 0 2.742677 5.923942 5.048032 5 1 0 1.796850 5.734411 4.989633 6 7 0 5.148900 6.094967 1.614917 7 7 0 4.904323 8.154297 2.517151 8 7 0 4.749817 7.200350 3.460393 9 7 0 1.889739 7.722707 8.747284 10 7 0 -0.115147 9.158087 15.936228 11 6 0 5.141994 7.441096 1.432349 12 6 0 4.893844 5.982649 2.904684 13 6 0 4.426354 7.547098 4.820153 14 6 0 2.929915 7.315457 5.138502 15 6 0 2.021643 8.094505 4.130964 16 6 0 1.198410 7.391238 3.246294 17 6 0 0.432566 8.101847 2.334538 18 6 0 0.407877 9.498279 2.323054 19 6 0 1.253143 10.183154 3.174620 20 6 0 2.054957 9.486353 4.035987 21 6 0 2.579138 7.838790 6.473702 22 6 0 2.214439 7.117887 7.595908 23 6 0 1.759233 5.500524 9.343258 24 6 0 1.640884 6.844520 9.726369 25 6 0 1.266475 7.318413 11.067501 26 6 0 1.061534 6.428832 12.130140 27 6 0 0.706010 6.897849 13.384438 28 6 0 0.550908 8.274384 13.592695 29 6 0 0.755615 9.173216 12.537138 30 6 0 1.110387 8.693786 11.287463 31 6 0 0.183588 8.762080 14.885464 32 1 0 5.323343 7.910834 0.475012 33 1 0 4.805640 5.068000 3.472763 34 1 0 1.178595 6.308542 3.205809 35 1 0 -0.319238 9.997051 1.682636 36 1 0 2.596121 8.916411 6.601153 37 1 0 1.599199 4.618044 9.947928 38 1 0 1.181625 5.359946 11.990870 39 1 0 0.549208 6.204890 14.203655 40 1 0 0.635191 10.238388 12.701889 41 1 0 1.270272 9.380666 10.464036 42 1 0 4.681288 8.595153 4.962329 43 1 0 5.015458 6.929205 5.502416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045730 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788847 4.947764 4.241020 0.000000 5 H 2.789002 4.439251 4.573700 0.966396 0.000000 6 N 6.823699 5.659059 5.607480 4.195884 4.770215 7 N 6.501578 5.408281 3.607160 4.006564 4.650312 8 N 5.300179 5.475168 3.704119 2.859795 3.634222 9 N 2.600469 7.604871 4.749089 4.200895 4.252280 10 N 9.343124 14.555918 11.586461 11.712372 11.627778 11 C 7.252355 5.495346 4.847942 4.596916 5.172720 12 C 5.556654 5.620056 4.973696 3.037253 3.741658 13 C 4.266689 5.828257 2.986496 2.349751 3.198257 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522426 3.618354 2.364493 2.464193 2.521485 16 C 5.019733 2.345564 3.633169 2.789978 2.478394 17 C 6.301863 1.345108 4.093970 4.176474 3.809929 18 C 7.039436 2.371748 3.628544 5.064847 4.817322 19 C 6.701989 3.619359 2.369721 4.885619 4.835412 20 C 5.541033 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800301 2.875088 2.392890 2.691254 22 C 1.769992 6.632864 4.186568 2.862902 2.980110 23 C 1.685351 8.356850 6.605691 4.426670 4.360065 24 C 2.559463 8.496019 6.070921 4.893695 4.867580 25 C 3.989951 9.716648 7.075312 6.352773 6.303240 26 C 4.677053 10.781528 8.429559 7.296397 7.211778 27 C 6.055451 11.955357 9.444490 8.636676 8.544955 28 C 6.760642 12.169674 9.299062 9.129058 9.056297 29 C 6.313199 11.243984 8.095259 8.401958 8.359089 30 C 5.005410 9.991296 6.892869 7.019039 6.992267 31 C 8.184571 13.476649 10.543413 10.553626 10.473626 32 H 8.297039 5.787331 5.420723 5.614276 6.128196 33 H 4.994101 6.004484 5.570111 2.733117 3.434795 34 H 4.728583 2.553337 4.533217 2.447050 1.973295 35 H 8.024813 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091736 2.206357 3.374690 3.655264 37 H 2.418547 9.121800 7.673494 5.198258 5.086259 38 H 4.387432 10.811904 8.814644 7.138486 7.038185 39 H 6.741422 12.805520 10.470916 9.418899 9.310003 40 H 7.148842 11.607190 8.228091 9.035345 9.006339 41 H 4.959978 9.332151 5.951857 6.591662 6.598602 42 H 4.929367 6.230368 2.321322 3.301655 4.062582 43 H 3.917974 6.721334 3.881375 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934590 6.033583 0.000000 10 N 15.562546 14.362252 13.533184 7.600053 0.000000 11 C 1.358470 1.319826 2.079597 8.010289 15.522502 12 C 1.319534 2.205980 1.346236 6.796206 14.317630 13 C 3.592256 2.429190 1.440074 4.678419 12.115594 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484236 3.304211 2.948239 4.633146 12.044141 16 C 4.466327 3.853271 3.562972 5.554160 12.879503 17 C 5.175831 4.475792 4.551803 6.587140 13.653630 18 C 5.878885 4.697019 5.042466 6.827832 13.627464 19 C 5.858572 4.228433 4.604945 6.124838 12.875621 20 C 5.189948 3.492867 3.580417 5.033295 12.100943 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740154 5.839811 4.851539 1.340486 8.896647 23 C 8.459933 7.970560 6.814771 2.304412 7.769062 24 C 8.869254 8.021121 7.003895 1.338563 6.855551 25 C 10.291812 9.329583 8.367539 2.436251 5.384959 26 C 11.286627 10.495418 9.453210 3.715340 4.829049 27 C 12.605773 11.717611 10.720567 4.856419 3.506366 28 C 13.013784 11.901022 11.020342 5.057156 2.591660 29 C 12.168462 10.892663 10.111041 4.213456 3.508884 30 C 10.799148 9.570965 8.760071 2.828939 4.829960 31 C 14.417878 13.252542 12.402487 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958544 16.437214 33 H 2.150368 3.232362 2.133117 6.585630 14.010029 34 H 4.282507 4.214511 3.689683 5.763118 13.109433 35 H 6.717989 5.601585 6.056177 7.743479 14.279719 36 H 6.272143 4.752650 4.177038 2.555344 9.723837 37 H 9.177187 8.868222 7.660471 3.341390 7.707834 38 H 11.132831 10.555483 9.428050 4.074913 5.627907 39 H 13.403193 12.623057 11.578158 5.820032 3.487771 40 H 12.667377 11.238229 10.562437 4.851952 3.491562 41 H 10.205218 8.824017 8.118622 2.465726 5.649231 42 H 4.204136 2.494593 2.050850 4.783282 11.989542 43 H 3.978242 3.228778 2.077004 4.574814 11.838726 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547363 0.000000 15 C 4.176848 3.770044 2.560716 1.564291 0.000000 16 C 4.341053 3.969516 3.594572 2.565990 1.398191 17 C 4.840378 4.971828 4.736705 3.836324 2.398410 18 C 5.238055 5.729036 5.117691 4.364875 2.800600 19 C 5.067303 5.565233 4.441378 3.859026 2.422322 20 C 4.526788 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496300 1.476375 2.421696 22 C 6.831142 5.520467 3.575136 2.567058 3.605106 23 C 8.819942 7.177288 5.635643 4.726992 5.828002 24 C 9.022442 7.606574 5.685369 4.788728 5.745955 25 C 10.386089 9.031813 7.004747 6.157928 7.020551 26 C 11.494240 9.999735 8.124557 7.291087 8.226973 27 C 12.760309 11.322578 9.359992 8.550767 9.422826 28 C 13.024840 11.762088 9.617979 8.834739 9.577044 29 C 12.064696 10.958504 8.698875 7.932129 8.569143 30 C 10.721304 9.588316 7.357760 6.558979 7.239130 31 C 14.398509 13.170073 10.990346 10.229286 10.930845 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164565 34 H 4.487356 3.741651 3.832501 2.795765 2.180895 35 H 6.034950 6.692164 6.194104 5.448941 3.885063 36 H 5.947651 5.248845 2.897711 2.194042 2.665969 37 H 9.645522 7.894562 6.547231 5.672514 6.789794 38 H 11.467261 9.834994 8.168909 7.337268 8.364303 39 H 13.628211 12.107518 10.241283 9.438121 10.353637 40 H 12.455466 11.499246 9.150831 8.426987 8.943111 41 H 10.016164 9.045474 6.721326 5.948178 6.505887 42 H 3.742307 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767484 1.092849 2.152002 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538768 4.670080 4.969522 4.258902 2.988592 22 C 4.475062 5.641389 6.060769 5.465139 4.278797 23 C 6.407987 7.592700 8.190938 7.761137 6.643900 24 C 6.518133 7.594740 7.960642 7.363576 6.287383 25 C 7.821842 8.807600 9.052864 8.396695 7.400260 26 C 8.936872 9.957329 10.296975 9.712517 8.709227 27 C 10.162079 11.118663 11.366852 10.739319 9.793546 28 C 10.404193 11.260101 11.336807 10.614746 9.749959 29 C 9.470549 10.263783 10.225169 9.429966 8.605574 30 C 8.146458 8.998039 9.027810 8.249656 7.355561 31 C 11.763475 12.570745 12.585961 11.845137 11.033482 32 H 4.996505 5.235841 5.486078 5.386823 5.083813 33 H 4.296607 5.442754 6.347403 6.234896 5.235009 34 H 1.083633 2.128760 3.398188 3.875454 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941425 4.852679 4.840363 3.892218 2.682865 37 H 7.263824 8.453498 9.130971 8.773135 7.671974 38 H 8.977419 10.065976 10.544721 10.049613 9.003894 39 H 11.040500 12.020316 12.329438 11.745710 10.789659 40 H 9.890993 10.587154 10.407672 9.547448 8.813577 41 H 7.487242 8.271993 8.187377 7.333476 6.476628 42 H 4.065050 5.019989 5.103279 4.179693 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415088 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546918 4.969586 3.755921 2.420971 30 C 5.104953 4.162928 3.794451 2.477544 1.401569 31 C 8.794820 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856889 10.014248 11.358256 33 H 4.651906 5.283624 6.628000 7.230443 8.675834 34 H 3.870698 4.582683 6.217581 6.558863 7.926775 35 H 6.001082 7.048113 9.122715 8.859017 9.887632 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942132 38 H 6.207806 4.844869 2.713530 2.746423 2.166888 39 H 8.157353 6.875236 5.058038 4.652630 3.404389 40 H 6.951784 6.188909 5.915338 4.624227 3.405289 41 H 4.473620 3.773298 4.068259 2.667122 2.148737 42 H 2.697289 3.899153 6.108000 5.916490 7.110846 43 H 2.776040 3.502001 5.234137 5.407097 6.721348 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498054 13.747698 13.963593 12.959654 11.630612 33 H 9.529972 10.881021 11.436638 10.743295 9.373941 34 H 8.925909 10.206620 10.589898 9.770310 8.426575 35 H 11.126053 12.148594 12.065415 10.938657 9.797705 36 H 6.254015 7.325303 7.312781 6.220075 4.921227 37 H 2.886189 4.219585 5.268023 5.307092 4.317981 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317035 9.466551 9.573200 8.551186 7.264185 43 H 7.733732 8.983239 9.337790 8.524620 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323277 0.000000 33 H 12.855323 4.163681 0.000000 34 H 11.975985 5.215700 3.842611 0.000000 35 H 13.269990 6.135910 7.332427 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509847 5.818841 37 H 6.599715 10.698031 7.239578 6.963538 10.046351 38 H 4.577036 12.501034 9.261580 8.836127 11.402413 39 H 2.671658 14.634830 11.600076 11.016328 13.111467 40 H 2.674216 13.300105 11.371118 10.291477 11.063141 41 H 4.594840 10.879724 8.942920 7.882145 8.945359 42 H 10.896135 4.584381 3.830807 4.536828 6.142229 43 H 10.712048 5.131587 2.761812 4.514547 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610469 2.213233 0.000000 39 H 8.327078 4.661735 2.451591 0.000000 40 H 6.543076 6.332604 4.960174 4.304857 0.000000 41 H 4.110386 4.801783 4.301775 4.958854 2.479314 42 H 2.671492 7.083280 8.492031 10.401420 8.886614 43 H 3.318041 6.064228 7.698109 9.807322 9.053719 41 42 43 41 H 0.000000 42 H 6.520800 0.000000 43 H 6.682346 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167532 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5658577417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000067 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 784. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2110 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 784. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 998. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000841 0.000000086 0.000000305 2 9 -0.000001346 -0.000001452 0.000000689 3 9 -0.000001262 -0.000000044 -0.000000481 4 8 -0.000000035 -0.000000101 0.000000056 5 1 0.000000051 -0.000000360 0.000000360 6 7 -0.000001095 0.000000147 -0.000000619 7 7 -0.000001272 0.000000187 -0.000000800 8 7 -0.000000909 0.000000295 -0.000000660 9 7 0.000000449 0.000000190 0.000000006 10 7 0.000001910 0.000000588 0.000000387 11 6 -0.000001344 0.000000120 -0.000000730 12 6 -0.000000431 0.000000233 -0.000000485 13 6 -0.000000600 0.000000323 -0.000000615 14 6 -0.000000320 0.000000065 -0.000000200 15 6 -0.000000879 -0.000000486 0.000000031 16 6 -0.000000888 -0.000000744 0.000000285 17 6 -0.000001372 -0.000001164 0.000000368 18 6 -0.000001756 -0.000001087 0.000000265 19 6 -0.000001716 -0.000000792 -0.000000107 20 6 -0.000001333 -0.000000454 -0.000000386 21 6 -0.000000199 0.000000070 -0.000000221 22 6 0.000000281 0.000000107 0.000000164 23 6 0.000001296 0.000000227 0.000000331 24 6 0.000000964 0.000000207 0.000000284 25 6 0.000001149 0.000000334 0.000000262 26 6 0.000001704 0.000000381 0.000000424 27 6 0.000001868 0.000000472 0.000000514 28 6 0.000001556 0.000000439 0.000000342 29 6 0.000001040 0.000000383 0.000000161 30 6 0.000000851 0.000000273 0.000000104 31 6 0.000001776 0.000000499 0.000000364 32 1 -0.000001793 0.000000028 -0.000000863 33 1 -0.000000184 0.000000279 -0.000000327 34 1 -0.000000609 -0.000000784 0.000000461 35 1 -0.000002066 -0.000001447 0.000000325 36 1 -0.000000463 0.000000109 -0.000000298 37 1 0.000001647 0.000000245 0.000000536 38 1 0.000001951 0.000000423 0.000000583 39 1 0.000002308 0.000000539 0.000000602 40 1 0.000000770 0.000000350 0.000000043 41 1 0.000000430 0.000000229 -0.000000006 42 1 -0.000000799 0.000000454 -0.000000809 43 1 -0.000000170 0.000000631 -0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002308 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000028 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 24 107 DE= 1.27D-11 DEPred=-1.05D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00110 0.00274 0.00359 0.00424 0.00640 Eigenvalues --- 0.01152 0.01503 0.01538 0.01707 0.01797 Eigenvalues --- 0.01810 0.01839 0.01947 0.02069 0.02074 Eigenvalues --- 0.02078 0.02120 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02277 Eigenvalues --- 0.02409 0.02463 0.02497 0.02516 0.02622 Eigenvalues --- 0.02654 0.04194 0.04699 0.04796 0.05467 Eigenvalues --- 0.05554 0.06356 0.06611 0.07133 0.07372 Eigenvalues --- 0.07588 0.08556 0.09375 0.11702 0.12682 Eigenvalues --- 0.15111 0.15669 0.15803 0.15944 0.15971 Eigenvalues --- 0.16000 0.16008 0.16015 0.16043 0.16129 Eigenvalues --- 0.16187 0.16499 0.18749 0.21125 0.22047 Eigenvalues --- 0.22662 0.23001 0.23159 0.23607 0.23714 Eigenvalues --- 0.23851 0.24249 0.24760 0.24861 0.24959 Eigenvalues --- 0.25046 0.25398 0.25803 0.25912 0.26352 Eigenvalues --- 0.27652 0.28743 0.32201 0.33799 0.34185 Eigenvalues --- 0.34399 0.34721 0.34997 0.35229 0.35334 Eigenvalues --- 0.35369 0.35407 0.35449 0.35584 0.35836 Eigenvalues --- 0.35868 0.36000 0.36137 0.36717 0.40227 Eigenvalues --- 0.40426 0.41057 0.41458 0.42000 0.42502 Eigenvalues --- 0.43268 0.44212 0.44958 0.45710 0.45990 Eigenvalues --- 0.46629 0.46686 0.46906 0.47569 0.48905 Eigenvalues --- 0.49666 0.50831 0.51655 0.52429 0.52455 Eigenvalues --- 0.54164 0.54362 0.54977 0.55819 0.57224 Eigenvalues --- 0.60340 0.66392 1.26954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.65362436D-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= 1.09888382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004843 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00001 0.00001 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00001 0.00001 1.78222 D21 -0.33311 0.00000 0.00000 0.00001 0.00001 -0.33311 D22 -2.41201 0.00000 0.00000 0.00001 0.00001 -2.41200 D23 -1.31165 -0.00000 0.00000 0.00001 0.00001 -1.31164 D24 2.85621 -0.00000 0.00000 0.00001 0.00001 2.85622 D25 0.77732 -0.00000 0.00000 0.00001 0.00001 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00001 0.00001 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00001 0.00001 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 -0.00000 0.00000 0.00001 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00001 0.00001 -1.08220 D43 -2.17875 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03484 -0.00000 0.00000 -0.00001 -0.00001 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19520 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07522 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03884 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00001 0.00001 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00482 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12959 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D79 -3.08785 -0.00000 0.00000 -0.00007 -0.00007 -3.08792 D80 0.05421 -0.00000 0.00000 -0.00007 -0.00007 0.05415 D81 0.06452 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.396130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198799 5.352529 7.722982 2 9 0 -0.353031 7.413141 1.487273 3 9 0 2.966460 10.152436 4.811429 4 8 0 2.742709 5.923938 5.048038 5 1 0 1.796884 5.734397 4.989642 6 7 0 5.148893 6.094994 1.614895 7 7 0 4.904317 8.154319 2.517140 8 7 0 4.749821 7.200368 3.460379 9 7 0 1.889753 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141983 7.441123 1.432334 12 6 0 4.893849 5.982669 2.904665 13 6 0 4.426367 7.547111 4.820143 14 6 0 2.929934 7.315454 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391217 3.246317 17 6 0 0.432547 8.101819 2.334567 18 6 0 0.407850 9.498251 2.323078 19 6 0 1.253121 10.183134 3.174631 20 6 0 2.054949 9.486341 4.035992 21 6 0 2.579159 7.838788 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759254 5.500522 9.343262 24 6 0 1.640895 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061451 6.428829 12.130119 27 6 0 0.705919 6.897849 13.384414 28 6 0 0.550894 8.274391 13.592687 29 6 0 0.755686 9.173225 12.537148 30 6 0 1.110463 8.693792 11.287477 31 6 0 0.183567 8.762089 14.885452 32 1 0 5.323323 7.910866 0.474996 33 1 0 4.805652 5.068018 3.472740 34 1 0 1.178597 6.308521 3.205836 35 1 0 -0.319277 9.997015 1.682667 36 1 0 2.596138 8.916409 6.601155 37 1 0 1.599226 4.618041 9.947932 38 1 0 1.181475 5.359938 11.990837 39 1 0 0.549050 6.204888 14.203615 40 1 0 0.635321 10.238402 12.701911 41 1 0 1.270413 9.380674 10.464064 42 1 0 4.681293 8.595167 4.962318 43 1 0 5.015483 6.929223 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788847 4.947766 4.241020 0.000000 5 H 2.788997 4.439246 4.573701 0.966396 0.000000 6 N 6.823711 5.659061 5.607466 4.195885 4.770211 7 N 6.501588 5.408298 3.607149 4.006569 4.650315 8 N 5.300190 5.475174 3.704109 2.859797 3.634220 9 N 2.600468 7.604846 4.749090 4.200895 4.252278 10 N 9.343126 14.555868 11.586458 11.712371 11.627774 11 C 7.252366 5.495360 4.847928 4.596921 5.172721 12 C 5.556667 5.620054 4.973684 3.037253 3.741652 13 C 4.266699 5.828260 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521483 16 C 5.019718 2.345564 3.633170 2.789979 2.478389 17 C 6.301846 1.345108 4.093971 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619360 2.369721 4.885620 4.835412 20 C 5.541028 4.073388 1.369612 3.766692 3.879836 21 C 2.808353 5.800295 2.875089 2.392890 2.691256 22 C 1.769992 6.632847 4.186569 2.862903 2.980109 23 C 1.685351 8.356818 6.605692 4.426670 4.360060 24 C 2.559463 8.495987 6.070923 4.893695 4.867576 25 C 3.989952 9.716609 7.075312 6.352773 6.303236 26 C 4.677055 10.781456 8.429563 7.296397 7.211762 27 C 6.055453 11.955285 9.444493 8.636676 8.544941 28 C 6.760644 12.169629 9.299059 9.129058 9.056293 29 C 6.313200 11.243971 8.095253 8.401958 8.359096 30 C 5.005411 9.991290 6.892863 7.019039 6.992275 31 C 8.184573 13.476601 10.543410 10.553625 10.473622 32 H 8.297049 5.787351 5.420709 5.614282 6.128198 33 H 4.994115 6.004474 5.570101 2.733111 3.434784 34 H 4.728566 2.553337 4.533218 2.447052 1.973287 35 H 8.024797 2.591471 4.539754 6.106672 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198257 5.086252 38 H 4.387436 10.811809 8.814654 7.138487 7.038159 39 H 6.741424 12.805428 10.470921 9.418899 9.309982 40 H 7.148843 11.607197 8.228080 9.035344 9.006352 41 H 4.959978 9.332177 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321316 3.301655 4.062582 43 H 3.917992 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562556 14.362256 13.533194 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346237 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339254 3.387245 2.478173 3.777714 11.369192 15 C 4.484231 3.304215 2.948237 4.633136 12.044124 16 C 4.466328 3.853285 3.562976 5.554142 12.879473 17 C 5.175828 4.475804 4.551805 6.587119 13.653590 18 C 5.878875 4.697024 5.042463 6.827813 13.627424 19 C 5.858559 4.228430 4.604939 6.124825 12.875593 20 C 5.189935 3.492863 3.580410 5.033288 12.100927 21 C 5.766488 4.600036 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851545 1.340486 8.896646 23 C 8.459947 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003906 1.338563 6.855551 25 C 10.291823 9.329590 8.367550 2.436251 5.384959 26 C 11.286654 10.495442 9.453240 3.715342 4.829049 27 C 12.605798 11.717632 10.720594 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168458 10.892652 10.111035 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829960 31 C 14.417889 13.252547 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958547 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282516 4.214530 3.689692 5.763099 13.109403 35 H 6.717979 5.601590 6.056175 7.743457 14.279671 36 H 6.272138 4.752646 4.177035 2.555344 9.723834 37 H 9.177202 8.868233 7.660484 3.341391 7.707840 38 H 11.132874 10.555522 9.428096 4.074918 5.627906 39 H 13.403227 12.623087 11.578194 5.820034 3.487771 40 H 12.667362 11.238206 10.562418 4.851948 3.491562 41 H 10.205199 8.823990 8.118597 2.465721 5.649231 42 H 4.204135 2.494590 2.050849 4.783289 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259343 1.547362 0.000000 15 C 4.176848 3.770038 2.560717 1.564291 0.000000 16 C 4.341063 3.969513 3.594575 2.565990 1.398191 17 C 4.840386 4.971823 4.736707 3.836324 2.398409 18 C 5.238055 5.729027 5.117691 4.364875 2.800600 19 C 5.067294 5.565222 4.441376 3.859027 2.422322 20 C 4.526779 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496302 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819953 7.177304 5.635656 4.726992 5.827991 24 C 9.022450 7.606587 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494263 9.999767 8.124590 7.291091 8.226951 27 C 12.760330 11.322608 9.360021 8.550769 9.422804 28 C 13.024846 11.762103 9.617991 8.834738 9.577029 29 C 12.064688 10.958503 8.698869 7.932124 8.569135 30 C 10.721295 9.588312 7.357751 6.558975 7.239126 31 C 14.398515 13.170087 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451645 5.275522 4.929601 33 H 3.147699 1.080313 2.846973 3.368094 4.164555 34 H 4.487374 3.741655 3.832506 2.795766 2.180895 35 H 6.034949 6.692155 6.194104 5.448941 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645534 7.894578 6.547243 5.672514 6.789783 38 H 11.467299 9.835042 8.168959 7.337276 8.364277 39 H 13.628241 12.107557 10.241323 9.438125 10.353610 40 H 12.455446 11.499233 9.150811 8.426980 8.943109 41 H 10.016140 9.045454 6.721298 5.948170 6.505893 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767488 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258900 2.988590 22 C 4.475048 5.641374 6.060756 5.465131 4.278792 23 C 6.407965 7.592674 8.190916 7.761123 6.643892 24 C 6.518111 7.594714 7.960617 7.363560 6.287374 25 C 7.821817 8.807569 9.052835 8.396676 7.400249 26 C 8.936828 9.957272 10.296921 9.712482 8.709208 27 C 10.162036 11.118606 11.366797 10.739282 9.793526 28 C 10.404165 11.260065 11.336771 10.614721 9.749945 29 C 9.470539 10.263771 10.225158 9.429957 8.605567 30 C 8.146453 8.998033 9.027805 8.249652 7.355557 31 C 11.763446 12.570707 12.585923 11.845110 11.033467 32 H 4.996518 5.235853 5.486080 5.386815 5.083805 33 H 4.296598 5.442742 6.347390 6.234883 5.234997 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892217 2.682866 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977362 10.065901 10.544652 10.049569 9.003873 39 H 11.040445 12.020243 12.329369 11.745665 10.789635 40 H 9.890995 10.587159 10.407676 9.547449 8.813574 41 H 7.487256 8.272014 8.187398 7.333490 6.476633 42 H 4.065054 5.019992 5.103280 4.179692 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177794 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216522 4.263923 2.793300 29 C 6.470789 5.546915 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014255 11.358262 33 H 4.651906 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582668 6.217557 6.558840 7.926749 35 H 6.001077 7.048098 9.122689 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916502 7.110858 43 H 2.776044 3.502015 5.234161 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498074 13.747715 13.963596 12.959643 11.630601 33 H 9.530008 10.881055 11.436656 10.743298 9.373941 34 H 8.925863 10.206575 10.589869 9.770300 8.426570 35 H 11.125988 12.148528 12.065372 10.938644 9.797699 36 H 6.254020 7.325306 7.312779 6.220067 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317070 9.466582 9.573210 8.551175 7.264171 43 H 7.733785 8.983288 9.337814 8.524617 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855342 4.163681 0.000000 34 H 11.975955 5.215721 3.842606 0.000000 35 H 13.269944 6.135912 7.332413 4.262471 0.000000 36 H 8.629826 6.780742 5.429460 4.509843 5.818838 37 H 6.599721 10.698042 7.239596 6.963513 10.046324 38 H 4.577035 12.501069 9.261633 8.836066 11.402329 39 H 2.671658 14.634856 11.600121 11.016271 13.111383 40 H 2.674216 13.300083 11.371109 10.291479 11.063148 41 H 4.594840 10.879700 8.942904 7.882159 8.945385 42 H 10.896145 4.584378 3.830808 4.536834 6.142230 43 H 10.712071 5.131586 2.761817 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492085 10.401463 8.886586 43 H 3.318041 6.064250 7.698187 9.807387 9.053698 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682311 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663173401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000069 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2925 1790. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000839 0.000000204 0.000000357 2 9 -0.000001411 -0.000001502 0.000000622 3 9 -0.000001378 -0.000000162 -0.000000697 4 8 0.000000112 -0.000000052 0.000000012 5 1 -0.000000064 -0.000000360 0.000000363 6 7 -0.000000803 0.000000137 -0.000000663 7 7 -0.000001383 0.000000121 -0.000000843 8 7 -0.000000629 0.000000193 -0.000000640 9 7 0.000000473 0.000000144 0.000000012 10 7 0.000001951 0.000000564 0.000000351 11 6 -0.000001452 0.000000169 -0.000000805 12 6 -0.000000765 0.000000339 -0.000000363 13 6 -0.000000598 0.000000361 -0.000000469 14 6 -0.000000511 0.000000023 -0.000000165 15 6 -0.000000740 -0.000000556 0.000000112 16 6 -0.000000936 -0.000000734 0.000000218 17 6 -0.000001306 -0.000000989 0.000000434 18 6 -0.000001705 -0.000001282 0.000000138 19 6 -0.000001806 -0.000000725 -0.000000129 20 6 -0.000001179 -0.000000289 -0.000000041 21 6 -0.000000170 0.000000020 -0.000000252 22 6 0.000000336 0.000000115 0.000000088 23 6 0.000001237 0.000000217 0.000000325 24 6 0.000000874 0.000000235 0.000000402 25 6 0.000001202 0.000000357 0.000000225 26 6 0.000001732 0.000000426 0.000000382 27 6 0.000001912 0.000000563 0.000000490 28 6 0.000001599 0.000000396 0.000000230 29 6 0.000000987 0.000000345 0.000000235 30 6 0.000000847 0.000000177 0.000000067 31 6 0.000001693 0.000000570 0.000000471 32 1 -0.000001766 0.000000019 -0.000000918 33 1 -0.000000185 0.000000287 -0.000000343 34 1 -0.000000636 -0.000000815 0.000000432 35 1 -0.000002113 -0.000001418 0.000000338 36 1 -0.000000478 0.000000085 -0.000000271 37 1 0.000001660 0.000000234 0.000000576 38 1 0.000002002 0.000000380 0.000000535 39 1 0.000002322 0.000000524 0.000000635 40 1 0.000000748 0.000000352 0.000000044 41 1 0.000000409 0.000000244 -0.000000028 42 1 -0.000000751 0.000000484 -0.000000803 43 1 -0.000000167 0.000000600 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000040 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 24 108 DE= -4.14D-11 DEPred=-1.40D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00087 0.00263 0.00383 0.00430 0.00628 Eigenvalues --- 0.01151 0.01510 0.01538 0.01703 0.01796 Eigenvalues --- 0.01807 0.01840 0.01955 0.02071 0.02074 Eigenvalues --- 0.02080 0.02116 0.02138 0.02144 0.02179 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02278 Eigenvalues --- 0.02409 0.02462 0.02487 0.02514 0.02614 Eigenvalues --- 0.02673 0.04222 0.04723 0.04805 0.05476 Eigenvalues --- 0.05550 0.06313 0.06638 0.07034 0.07501 Eigenvalues --- 0.07681 0.08567 0.09387 0.11615 0.12666 Eigenvalues --- 0.15058 0.15692 0.15819 0.15947 0.15978 Eigenvalues --- 0.15999 0.16008 0.16015 0.16049 0.16133 Eigenvalues --- 0.16203 0.16516 0.18802 0.20961 0.22048 Eigenvalues --- 0.22660 0.23000 0.23174 0.23657 0.23786 Eigenvalues --- 0.23838 0.24303 0.24774 0.24865 0.24971 Eigenvalues --- 0.25069 0.25381 0.25813 0.25918 0.26389 Eigenvalues --- 0.27690 0.28772 0.32268 0.33842 0.34239 Eigenvalues --- 0.34394 0.34810 0.34998 0.35232 0.35334 Eigenvalues --- 0.35369 0.35404 0.35449 0.35588 0.35835 Eigenvalues --- 0.35883 0.36051 0.36215 0.36830 0.40248 Eigenvalues --- 0.40543 0.41129 0.41486 0.42022 0.42504 Eigenvalues --- 0.43269 0.44267 0.45030 0.45712 0.46095 Eigenvalues --- 0.46642 0.46685 0.46933 0.47602 0.49046 Eigenvalues --- 0.49690 0.50811 0.51652 0.52468 0.52657 Eigenvalues --- 0.54164 0.54334 0.54959 0.55814 0.57240 Eigenvalues --- 0.60393 0.66944 1.26963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.85008102D-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: 0.54108 0.45892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002170 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 -0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 -0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 -0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 -0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 -0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A6 2.11196 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 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0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 -0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 -0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 -0.00000 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-0.00395 D95 -0.00096 -0.00000 -0.00000 0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.528395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413159 1.487258 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742696 5.923940 5.048035 5 1 0 1.796870 5.734404 4.989638 6 7 0 5.148898 6.094980 1.614905 7 7 0 4.904318 8.154308 2.517143 8 7 0 4.749821 7.200359 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323072 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579151 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061488 6.428831 12.130128 27 6 0 0.705960 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205825 35 1 0 -0.319264 9.997033 1.682660 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599213 4.618043 9.947929 38 1 0 1.181543 5.359942 11.990851 39 1 0 0.549121 6.204889 14.203632 40 1 0 0.635260 10.238396 12.701899 41 1 0 1.270349 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015473 6.929214 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045717 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439248 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607473 4.195884 4.770213 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555886 11.586459 11.712372 11.627775 11 C 7.252361 5.495354 4.847934 4.596917 5.172719 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266695 5.828260 2.986493 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478391 17 C 6.301852 1.345108 4.093970 4.176475 3.809926 18 C 7.039426 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980109 23 C 1.685351 8.356830 6.605692 4.426671 4.360061 24 C 2.559463 8.495999 6.070922 4.893696 4.867577 25 C 3.989952 9.716623 7.075312 6.352774 6.303237 26 C 4.677054 10.781485 8.429561 7.296398 7.211769 27 C 6.055452 11.955314 9.444492 8.636676 8.544947 28 C 6.760643 12.169645 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095256 8.401958 8.359092 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128195 33 H 4.994110 6.004485 5.570107 2.733116 3.434792 34 H 4.728573 2.553337 4.533217 2.447051 1.973291 35 H 8.024801 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121780 7.673495 5.198258 5.086254 38 H 4.387434 10.811849 8.814649 7.138487 7.038170 39 H 6.741423 12.805466 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228085 9.035345 9.006345 41 H 4.959978 9.332161 5.951851 6.591663 6.598611 42 H 4.929373 6.230372 2.321319 3.301655 4.062582 43 H 3.917984 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633139 12.044130 16 C 4.466330 3.853277 3.562976 5.554149 12.879484 17 C 5.175834 4.475798 4.551806 6.587126 13.653604 18 C 5.878885 4.697022 5.042467 6.827818 13.627437 19 C 5.858569 4.228432 4.604944 6.124828 12.875601 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717623 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829961 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601589 6.056179 7.743463 14.279685 36 H 6.272141 4.752648 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707838 38 H 11.132855 10.555505 9.428076 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020543 26 C 11.494253 9.999753 8.124576 7.291090 8.226960 27 C 12.760321 11.322595 9.360009 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894571 6.547238 5.672514 6.789787 38 H 11.467282 9.835020 8.168937 7.337272 8.364287 39 H 13.628227 12.107540 10.241305 9.438123 10.353621 40 H 12.455456 11.499239 9.150821 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258899 2.988590 22 C 4.475053 5.641379 6.060759 5.465133 4.278793 23 C 6.407973 7.592684 8.190923 7.761127 6.643894 24 C 6.518119 7.594723 7.960625 7.363564 6.287377 25 C 7.821826 8.807580 9.052844 8.396681 7.400252 26 C 8.936846 9.957295 10.296941 9.712494 8.709215 27 C 10.162053 11.118628 11.366817 10.739295 9.793533 28 C 10.404175 11.260078 11.336782 10.614728 9.749949 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998032 9.027802 8.249650 7.355557 31 C 11.763456 12.570720 12.585935 11.845118 11.033472 32 H 4.996511 5.235848 5.486081 5.386821 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263810 8.453481 9.130955 8.773125 7.671968 38 H 8.977386 10.065932 10.544680 10.049586 9.003881 39 H 11.040468 12.020272 12.329396 11.745682 10.789644 40 H 9.890992 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122696 8.858996 9.887607 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108008 5.916497 7.110854 43 H 2.776042 3.502009 5.234151 5.407111 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881040 11.436648 10.743297 9.373941 34 H 8.925882 10.206594 10.589880 9.770303 8.426570 35 H 11.126012 12.148551 12.065384 10.938643 9.797696 36 H 6.254017 7.325305 7.312779 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317055 9.466569 9.573206 8.551181 7.264179 43 H 7.733762 8.983267 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215710 3.842615 0.000000 35 H 13.269957 6.135915 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963523 10.046331 38 H 4.577036 12.501053 9.261610 8.836092 11.402362 39 H 2.671658 14.634844 11.600101 11.016295 13.111415 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879711 8.942912 7.882150 8.945367 42 H 10.896142 4.584380 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492061 10.401445 8.886599 43 H 3.318042 6.064241 7.698153 9.807358 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661281256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000032 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1785 1292. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2358 1531. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 0.000000860 0.000000121 0.000000296 2 9 -0.000001373 -0.000001461 0.000000690 3 9 -0.000001277 -0.000000044 -0.000000553 4 8 -0.000000004 -0.000000083 0.000000079 5 1 0.000000021 -0.000000373 0.000000349 6 7 -0.000000961 0.000000162 -0.000000610 7 7 -0.000001317 0.000000161 -0.000000779 8 7 -0.000000797 0.000000309 -0.000000619 9 7 0.000000445 0.000000197 0.000000048 10 7 0.000001921 0.000000577 0.000000381 11 6 -0.000001396 0.000000084 -0.000000767 12 6 -0.000000592 0.000000251 -0.000000489 13 6 -0.000000530 0.000000364 -0.000000608 14 6 -0.000000381 -0.000000011 -0.000000176 15 6 -0.000000894 -0.000000429 -0.000000049 16 6 -0.000000897 -0.000000773 0.000000291 17 6 -0.000001344 -0.000001128 0.000000390 18 6 -0.000001750 -0.000001117 0.000000208 19 6 -0.000001740 -0.000000797 -0.000000130 20 6 -0.000001316 -0.000000433 -0.000000237 21 6 -0.000000181 0.000000066 -0.000000156 22 6 0.000000311 0.000000091 0.000000063 23 6 0.000001242 0.000000201 0.000000390 24 6 0.000000956 0.000000223 0.000000230 25 6 0.000001169 0.000000320 0.000000277 26 6 0.000001695 0.000000385 0.000000474 27 6 0.000001891 0.000000494 0.000000483 28 6 0.000001554 0.000000447 0.000000351 29 6 0.000001025 0.000000348 0.000000175 30 6 0.000000838 0.000000315 0.000000128 31 6 0.000001770 0.000000507 0.000000323 32 1 -0.000001785 0.000000029 -0.000000870 33 1 -0.000000178 0.000000278 -0.000000344 34 1 -0.000000606 -0.000000782 0.000000433 35 1 -0.000002064 -0.000001432 0.000000327 36 1 -0.000000463 0.000000085 -0.000000293 37 1 0.000001654 0.000000249 0.000000558 38 1 0.000001974 0.000000408 0.000000557 39 1 0.000002313 0.000000534 0.000000604 40 1 0.000000765 0.000000351 0.000000037 41 1 0.000000424 0.000000227 -0.000000011 42 1 -0.000000804 0.000000454 -0.000000797 43 1 -0.000000179 0.000000627 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 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 24 109 DE= 1.96D-11 DEPred=-9.53D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00264 0.00365 0.00426 0.00629 Eigenvalues --- 0.01151 0.01508 0.01540 0.01708 0.01798 Eigenvalues --- 0.01824 0.01840 0.01950 0.02070 0.02074 Eigenvalues --- 0.02079 0.02121 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02198 0.02211 0.02217 0.02277 Eigenvalues --- 0.02412 0.02463 0.02491 0.02516 0.02625 Eigenvalues --- 0.02661 0.04212 0.04695 0.04832 0.05425 Eigenvalues --- 0.05537 0.06348 0.06699 0.07119 0.07510 Eigenvalues --- 0.07657 0.08561 0.09381 0.11689 0.12689 Eigenvalues --- 0.15129 0.15680 0.15802 0.15948 0.15972 Eigenvalues --- 0.16000 0.16008 0.16014 0.16045 0.16129 Eigenvalues --- 0.16200 0.16496 0.18765 0.21219 0.22047 Eigenvalues --- 0.22659 0.22998 0.23173 0.23628 0.23738 Eigenvalues --- 0.23834 0.24261 0.24763 0.24867 0.24962 Eigenvalues --- 0.25047 0.25392 0.25813 0.25914 0.26394 Eigenvalues --- 0.27665 0.28772 0.32249 0.33779 0.34213 Eigenvalues --- 0.34397 0.34775 0.34999 0.35229 0.35334 Eigenvalues --- 0.35370 0.35408 0.35449 0.35584 0.35835 Eigenvalues --- 0.35870 0.36015 0.36151 0.36782 0.40257 Eigenvalues --- 0.40487 0.41061 0.41536 0.42044 0.42504 Eigenvalues --- 0.43266 0.44214 0.44982 0.45712 0.46034 Eigenvalues --- 0.46643 0.46687 0.46913 0.47612 0.48935 Eigenvalues --- 0.49666 0.50860 0.51658 0.52401 0.52467 Eigenvalues --- 0.54183 0.54328 0.54955 0.55818 0.57227 Eigenvalues --- 0.60386 0.66735 1.26952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.75236623D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.66431193D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002031 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 -0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.089619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413143 1.487272 3 9 0 2.966460 10.152437 4.811428 4 8 0 2.742708 5.923938 5.048037 5 1 0 1.796883 5.734398 4.989641 6 7 0 5.148896 6.094992 1.614898 7 7 0 4.904316 8.154318 2.517140 8 7 0 4.749822 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441121 1.432334 12 6 0 4.893852 5.982668 2.904667 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246315 17 6 0 0.432547 8.101820 2.334566 18 6 0 0.407849 9.498252 2.323079 19 6 0 1.253120 10.183135 3.174632 20 6 0 2.054949 9.486341 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640894 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061453 6.428830 12.130119 27 6 0 0.705922 6.897849 13.384414 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755684 9.173225 12.537148 30 6 0 1.110461 8.693792 11.287476 31 6 0 0.183569 8.762089 14.885452 32 1 0 5.323322 7.910863 0.474996 33 1 0 4.805657 5.068017 3.472744 34 1 0 1.178597 6.308522 3.205834 35 1 0 -0.319279 9.997017 1.682669 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947931 38 1 0 1.181479 5.359938 11.990837 39 1 0 0.549055 6.204888 14.203616 40 1 0 0.635318 10.238402 12.701910 41 1 0 1.270409 9.380674 10.464063 42 1 0 4.681294 8.595167 4.962319 43 1 0 5.015482 6.929222 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666177 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573700 0.966396 0.000000 6 N 6.823710 5.659065 5.607468 4.195885 4.770211 7 N 6.501587 5.408296 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704109 2.859796 3.634220 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627774 11 C 7.252365 5.495360 4.847929 4.596920 5.172720 12 C 5.556667 5.620058 4.973686 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521483 16 C 5.019718 2.345564 3.633169 2.789979 2.478389 17 C 6.301846 1.345108 4.093970 4.176475 3.809925 18 C 7.039421 2.371748 3.628544 5.064848 4.817319 19 C 6.701980 3.619359 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186569 2.862903 2.980109 23 C 1.685351 8.356819 6.605692 4.426671 4.360060 24 C 2.559463 8.495987 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075312 6.352773 6.303236 26 C 4.677055 10.781458 8.429563 7.296397 7.211763 27 C 6.055453 11.955287 9.444493 8.636676 8.544942 28 C 6.760644 12.169630 9.299060 9.129058 9.056293 29 C 6.313200 11.243971 8.095253 8.401958 8.359096 30 C 5.005411 9.991290 6.892864 7.019039 6.992275 31 C 8.184573 13.476603 10.543410 10.553626 10.473623 32 H 8.297048 5.787349 5.420710 5.614280 6.128196 33 H 4.994115 6.004480 5.570103 2.733114 3.434787 34 H 4.728567 2.553336 4.533218 2.447052 1.973287 35 H 8.024795 2.591471 4.539754 6.106672 5.795181 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086253 38 H 4.387435 10.811811 8.814653 7.138487 7.038160 39 H 6.741424 12.805430 10.470921 9.418899 9.309982 40 H 7.148843 11.607197 8.228081 9.035345 9.006352 41 H 4.959978 9.332176 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562555 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796213 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484233 3.304214 2.948238 4.633136 12.044124 16 C 4.466330 3.853283 3.562977 5.554143 12.879474 17 C 5.175832 4.475803 4.551807 6.587119 13.653591 18 C 5.878880 4.697024 5.042466 6.827812 13.627424 19 C 5.858563 4.228431 4.604941 6.124824 12.875592 20 C 5.189939 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851544 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495441 9.453239 3.715342 4.829049 27 C 12.605797 11.717631 10.720592 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168458 10.892652 10.111035 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010047 34 H 4.282517 4.214527 3.689692 5.763100 13.109404 35 H 6.717986 5.601591 6.056178 7.743455 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177201 8.868232 7.660483 3.341391 7.707840 38 H 11.132872 10.555520 9.428094 4.074917 5.627906 39 H 13.403225 12.623086 11.578193 5.820034 3.487771 40 H 12.667363 11.238207 10.562418 4.851949 3.491562 41 H 10.205200 8.823991 8.118598 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238057 5.729032 5.117692 4.364875 2.800600 19 C 5.067298 5.565226 4.441377 3.859027 2.422322 20 C 4.526781 4.649193 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605099 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788729 5.745944 25 C 10.386097 9.031827 7.004759 6.157928 7.020538 26 C 11.494262 9.999766 8.124588 7.291091 8.226952 27 C 12.760329 11.322606 9.360020 8.550769 9.422804 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064688 10.958502 8.698868 7.932125 8.569135 30 C 10.721295 9.588312 7.357751 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164559 34 H 4.487372 3.741658 3.832506 2.795766 2.180895 35 H 6.034953 6.692160 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547243 5.672514 6.789783 38 H 11.467297 9.835039 8.168957 7.337276 8.364277 39 H 13.628239 12.107555 10.241321 9.438125 10.353611 40 H 12.455447 11.499233 9.150811 8.426980 8.943109 41 H 10.016141 9.045455 6.721298 5.948170 6.505893 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278792 23 C 6.407966 7.592674 8.190915 7.761122 6.643892 24 C 6.518112 7.594714 7.960617 7.363559 6.287374 25 C 7.821818 8.807569 9.052834 8.396674 7.400249 26 C 8.936829 9.957273 10.296921 9.712481 8.709208 27 C 10.162037 11.118607 11.366797 10.739281 9.793526 28 C 10.404166 11.260065 11.336770 10.614720 9.749944 29 C 9.470539 10.263771 10.225156 9.429955 8.605566 30 C 8.146453 8.998033 9.027803 8.249650 7.355556 31 C 11.763447 12.570707 12.585922 11.845109 11.033466 32 H 4.996516 5.235852 5.486082 5.386817 5.083806 33 H 4.296603 5.442748 6.347396 6.234888 5.235001 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453472 9.130947 8.773120 7.671965 38 H 8.977363 10.065902 10.544652 10.049569 9.003872 39 H 11.040447 12.020244 12.329369 11.745665 10.789635 40 H 9.890995 10.587158 10.407675 9.547447 8.813574 41 H 7.487256 8.272013 8.187396 7.333487 6.476632 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582669 6.217558 6.558841 7.926750 35 H 6.001076 7.048097 9.122687 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110858 43 H 2.776044 3.502014 5.234160 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630601 33 H 9.530007 10.881053 11.436655 10.743297 9.373940 34 H 8.925865 10.206577 10.589870 9.770301 8.426570 35 H 11.125987 12.148527 12.065370 10.938642 9.797697 36 H 6.254019 7.325306 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317068 9.466581 9.573210 8.551175 7.264171 43 H 7.733782 8.983286 9.337813 8.524617 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855340 4.163681 0.000000 34 H 11.975957 5.215718 3.842611 0.000000 35 H 13.269942 6.135915 7.332419 4.262470 0.000000 36 H 8.629826 6.780742 5.429461 4.509844 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046322 38 H 4.577035 12.501067 9.261631 8.836068 11.402329 39 H 2.671658 14.634855 11.600119 11.016273 13.111383 40 H 2.674216 13.300084 11.371109 10.291480 11.063146 41 H 4.594840 10.879701 8.942904 7.882159 8.945382 42 H 10.896144 4.584379 3.830807 4.536834 6.142232 43 H 10.712070 5.131587 2.761814 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492083 10.401462 8.886586 43 H 3.318041 6.064249 7.698184 9.807384 9.053698 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682311 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662815311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1788 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1735 548. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000854 0.000000163 0.000000311 2 9 -0.000001396 -0.000001481 0.000000657 3 9 -0.000001329 -0.000000101 -0.000000623 4 8 0.000000058 -0.000000048 0.000000029 5 1 -0.000000027 -0.000000368 0.000000357 6 7 -0.000000876 0.000000137 -0.000000593 7 7 -0.000001365 0.000000160 -0.000000817 8 7 -0.000000702 0.000000231 -0.000000630 9 7 0.000000453 0.000000149 0.000000057 10 7 0.000001932 0.000000571 0.000000366 11 6 -0.000001420 0.000000140 -0.000000796 12 6 -0.000000694 0.000000274 -0.000000436 13 6 -0.000000551 0.000000371 -0.000000536 14 6 -0.000000436 -0.000000043 -0.000000152 15 6 -0.000000811 -0.000000450 0.000000029 16 6 -0.000000929 -0.000000778 0.000000252 17 6 -0.000001328 -0.000001058 0.000000412 18 6 -0.000001731 -0.000001211 0.000000164 19 6 -0.000001760 -0.000000743 -0.000000123 20 6 -0.000001251 -0.000000377 -0.000000130 21 6 -0.000000185 0.000000053 -0.000000180 22 6 0.000000328 0.000000107 0.000000052 23 6 0.000001238 0.000000216 0.000000379 24 6 0.000000925 0.000000250 0.000000298 25 6 0.000001184 0.000000324 0.000000249 26 6 0.000001716 0.000000416 0.000000424 27 6 0.000001912 0.000000502 0.000000468 28 6 0.000001574 0.000000432 0.000000285 29 6 0.000001008 0.000000348 0.000000183 30 6 0.000000835 0.000000245 0.000000103 31 6 0.000001732 0.000000549 0.000000424 32 1 -0.000001775 0.000000028 -0.000000899 33 1 -0.000000180 0.000000292 -0.000000355 34 1 -0.000000616 -0.000000808 0.000000430 35 1 -0.000002089 -0.000001420 0.000000328 36 1 -0.000000469 0.000000082 -0.000000286 37 1 0.000001654 0.000000248 0.000000564 38 1 0.000001992 0.000000397 0.000000549 39 1 0.000002319 0.000000526 0.000000628 40 1 0.000000753 0.000000355 0.000000042 41 1 0.000000414 0.000000235 -0.000000020 42 1 -0.000000783 0.000000472 -0.000000801 43 1 -0.000000176 0.000000612 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 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 0.000000020 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 24 110 DE= -1.05D-11 DEPred=-2.09D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00258 0.00376 0.00429 0.00636 Eigenvalues --- 0.01146 0.01510 0.01539 0.01707 0.01795 Eigenvalues --- 0.01806 0.01840 0.01953 0.02070 0.02073 Eigenvalues --- 0.02078 0.02116 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02279 Eigenvalues --- 0.02410 0.02460 0.02484 0.02515 0.02620 Eigenvalues --- 0.02678 0.04215 0.04709 0.04845 0.05461 Eigenvalues --- 0.05537 0.06324 0.06772 0.07059 0.07491 Eigenvalues --- 0.07646 0.08559 0.09380 0.11765 0.12673 Eigenvalues --- 0.15081 0.15681 0.15795 0.15946 0.15977 Eigenvalues --- 0.16000 0.16008 0.16014 0.16048 0.16132 Eigenvalues --- 0.16199 0.16496 0.18777 0.21024 0.22047 Eigenvalues --- 0.22659 0.22996 0.23185 0.23651 0.23759 Eigenvalues --- 0.23826 0.24282 0.24766 0.24872 0.24971 Eigenvalues --- 0.25059 0.25378 0.25817 0.25919 0.26412 Eigenvalues --- 0.27671 0.28794 0.32228 0.33806 0.34264 Eigenvalues --- 0.34396 0.34773 0.34998 0.35235 0.35334 Eigenvalues --- 0.35369 0.35403 0.35449 0.35588 0.35836 Eigenvalues --- 0.35881 0.36043 0.36224 0.36782 0.40221 Eigenvalues --- 0.40515 0.41092 0.41508 0.42025 0.42503 Eigenvalues --- 0.43254 0.44252 0.45011 0.45709 0.46075 Eigenvalues --- 0.46648 0.46686 0.46926 0.47626 0.48942 Eigenvalues --- 0.49699 0.50869 0.51649 0.52463 0.52577 Eigenvalues --- 0.54196 0.54301 0.54947 0.55811 0.57218 Eigenvalues --- 0.60371 0.66760 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.15132995D-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= 8.46112322D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003401 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 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0.00005 0.00005 0.06450 D82 -3.07667 0.00000 0.00000 0.00005 0.00005 -3.07662 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-5.099644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198778 5.352531 7.722977 2 9 0 -0.353014 7.413170 1.487245 3 9 0 2.966464 10.152439 4.811433 4 8 0 2.742686 5.923941 5.048032 5 1 0 1.796859 5.734408 4.989637 6 7 0 5.148900 6.094973 1.614911 7 7 0 4.904319 8.154302 2.517147 8 7 0 4.749819 7.200354 3.460389 9 7 0 1.889744 7.722706 8.747284 10 7 0 -0.115156 9.158091 15.936223 11 6 0 5.141990 7.441101 1.432344 12 6 0 4.893848 5.982653 2.904680 13 6 0 4.426358 7.547101 4.820150 14 6 0 2.929921 7.315456 5.138502 15 6 0 2.021644 8.094502 4.130967 16 6 0 1.198409 7.391233 3.246300 17 6 0 0.432560 8.101841 2.334547 18 6 0 0.407869 9.498273 2.323063 19 6 0 1.253136 10.183150 3.174625 20 6 0 2.054955 9.486350 4.035990 21 6 0 2.579144 7.838789 6.473703 22 6 0 2.214446 7.117886 7.595909 23 6 0 1.759239 5.500523 9.343259 24 6 0 1.640887 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061512 6.428832 12.130134 27 6 0 0.705985 6.897849 13.384431 28 6 0 0.550903 8.274386 13.592692 29 6 0 0.755633 9.173218 12.537140 30 6 0 1.110407 8.693787 11.287466 31 6 0 0.183581 8.762082 14.885459 32 1 0 5.323335 7.910841 0.475006 33 1 0 4.805648 5.068004 3.472758 34 1 0 1.178596 6.308537 3.205816 35 1 0 -0.319251 9.997043 1.682648 36 1 0 2.596126 8.916410 6.601153 37 1 0 1.599207 4.618043 9.947929 38 1 0 1.181585 5.359944 11.990861 39 1 0 0.549165 6.204890 14.203644 40 1 0 0.635225 10.238391 12.701894 41 1 0 1.270310 9.380668 10.464043 42 1 0 4.681291 8.595156 4.962326 43 1 0 5.015465 6.929209 5.502411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045725 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947764 4.241020 0.000000 5 H 2.788999 4.439251 4.573700 0.966396 0.000000 6 N 6.823702 5.659064 5.607478 4.195884 4.770216 7 N 6.501580 5.408283 3.607157 4.006563 4.650312 8 N 5.300182 5.475171 3.704117 2.859795 3.634222 9 N 2.600468 7.604863 4.749089 4.200896 4.252278 10 N 9.343125 14.555902 11.586460 11.712372 11.627775 11 C 7.252358 5.495350 4.847939 4.596916 5.172720 12 C 5.556658 5.620059 4.973694 3.037253 3.741659 13 C 4.266692 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464192 2.521485 16 C 5.019729 2.345564 3.633169 2.789978 2.478394 17 C 6.301858 1.345108 4.093970 4.176474 3.809929 18 C 7.039432 2.371748 3.628544 5.064847 4.817322 19 C 6.701986 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800299 2.875088 2.392891 2.691253 22 C 1.769991 6.632859 4.186568 2.862903 2.980108 23 C 1.685351 8.356841 6.605691 4.426671 4.360062 24 C 2.559463 8.496010 6.070921 4.893696 4.867577 25 C 3.989952 9.716636 7.075311 6.352774 6.303237 26 C 4.677053 10.781507 8.429559 7.296398 7.211772 27 C 6.055452 11.955337 9.444491 8.636677 8.544950 28 C 6.760642 12.169660 9.299060 9.129059 9.056294 29 C 6.313199 11.243979 8.095257 8.401959 8.359089 30 C 5.005410 9.991293 6.892867 7.019040 6.992267 31 C 8.184572 13.476634 10.543412 10.553626 10.473623 32 H 8.297041 5.787335 5.420720 5.614276 6.128196 33 H 4.994105 6.004487 5.570110 2.733117 3.434796 34 H 4.728579 2.553337 4.533217 2.447050 1.973294 35 H 8.024807 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091734 2.206358 3.374690 3.655264 37 H 2.418547 9.121791 7.673494 5.198259 5.086256 38 H 4.387433 10.811877 8.814646 7.138487 7.038176 39 H 6.741422 12.805494 10.470916 9.418900 9.309995 40 H 7.148842 11.607189 8.228088 9.035345 9.006340 41 H 4.959978 9.332156 5.951854 6.591663 6.598605 42 H 4.929370 6.230370 2.321321 3.301655 4.062582 43 H 3.917978 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934590 6.033584 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358469 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796208 14.317634 13 C 3.592256 2.429190 1.440074 4.678421 12.115597 14 C 4.339256 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633142 12.044135 16 C 4.466330 3.853273 3.562974 5.554155 12.879494 17 C 5.175834 4.475793 4.551805 6.587133 13.653617 18 C 5.878886 4.697019 5.042467 6.827826 13.627450 19 C 5.858572 4.228432 4.604945 6.124833 12.875610 20 C 5.189947 3.492866 3.580417 5.033292 12.100937 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839811 4.851540 1.340486 8.896646 23 C 8.459936 7.970563 6.814775 2.304412 7.769062 24 C 8.869257 8.021123 7.003898 1.338563 6.855551 25 C 10.291815 9.329585 8.367542 2.436251 5.384959 26 C 11.286634 10.495424 9.453219 3.715340 4.829049 27 C 12.605780 11.717616 10.720574 4.856419 3.506366 28 C 13.013787 11.901023 11.020346 5.057156 2.591660 29 C 12.168462 10.892660 10.111040 4.213455 3.508884 30 C 10.799147 9.570962 8.760069 2.828938 4.829960 31 C 14.417882 13.252544 12.402490 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010034 34 H 4.282512 4.214514 3.689686 5.763112 13.109424 35 H 6.717992 5.601586 6.056179 7.743471 14.279702 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868225 7.660474 3.341390 7.707836 38 H 11.132843 10.555493 9.428062 4.074914 5.627907 39 H 13.403202 12.623065 11.578168 5.820033 3.487771 40 H 12.667374 11.238223 10.562432 4.851951 3.491562 41 H 10.205213 8.824010 8.118616 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989546 43 H 3.978242 3.228778 2.077004 4.574819 11.838733 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341055 3.969518 3.594573 2.565990 1.398191 17 C 4.840380 4.971831 4.736706 3.836324 2.398410 18 C 5.238057 5.729037 5.117692 4.364875 2.800600 19 C 5.067303 5.565233 4.441378 3.859027 2.422322 20 C 4.526787 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421695 22 C 6.831143 5.520469 3.575139 2.567058 3.605104 23 C 8.819944 7.177292 5.635647 4.726992 5.827998 24 C 9.022444 7.606577 5.685372 4.788728 5.745952 25 C 10.386091 9.031817 7.004751 6.157928 7.020547 26 C 11.494246 9.999744 8.124566 7.291089 8.226967 27 C 12.760315 11.322586 9.360000 8.550768 9.422819 28 C 13.024842 11.762093 9.617982 8.834738 9.577039 29 C 12.064694 10.958504 8.698874 7.932128 8.569140 30 C 10.721302 9.588315 7.357757 6.558978 7.239128 31 C 14.398511 13.170077 10.990349 10.229286 10.930839 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368100 4.164566 34 H 4.487360 3.741656 3.832502 2.795765 2.180895 35 H 6.034952 6.692166 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897710 2.194042 2.665968 37 H 9.645525 7.894567 6.547234 5.672515 6.789791 38 H 11.467271 9.835007 8.168923 7.337270 8.364295 39 H 13.628219 12.107528 10.241294 9.438122 10.353629 40 H 12.455461 11.499243 9.150826 8.426985 8.943109 41 H 10.016157 9.045469 6.721319 5.948176 6.505888 42 H 3.742307 3.332306 1.087945 2.176228 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670078 4.969520 4.258900 2.988591 22 C 4.475058 5.641384 6.060765 5.465136 4.278795 23 C 6.407981 7.592692 8.190931 7.761132 6.643897 24 C 6.518127 7.594732 7.960634 7.363570 6.287380 25 C 7.821834 8.807590 9.052854 8.396688 7.400256 26 C 8.936859 9.957312 10.296959 9.712505 8.709220 27 C 10.162066 11.118646 11.366835 10.739306 9.793539 28 C 10.404184 11.260090 11.336794 10.614736 9.749953 29 C 9.470545 10.263778 10.225163 9.429960 8.605570 30 C 8.146456 8.998036 9.027806 8.249652 7.355558 31 C 11.763466 12.570733 12.585948 11.845126 11.033476 32 H 4.996507 5.235844 5.486079 5.386822 5.083812 33 H 4.296610 5.442756 6.347404 6.234897 5.235009 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840361 3.892216 2.682864 37 H 7.263817 8.453490 9.130964 8.773130 7.671971 38 H 8.977403 10.065955 10.544701 10.049599 9.003887 39 H 11.040484 12.020295 12.329417 11.745696 10.789651 40 H 9.890992 10.587153 10.407670 9.547445 8.813574 41 H 7.487244 8.271997 8.187380 7.333477 6.476627 42 H 4.065051 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104952 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856892 10.014249 11.358257 33 H 4.651907 5.283627 6.628005 7.230448 8.675839 34 H 3.870696 4.582679 6.217575 6.558857 7.926767 35 H 6.001079 7.048107 9.122706 8.859007 9.887620 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188908 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108004 5.916494 7.110850 43 H 2.776041 3.502005 5.234144 5.407104 6.721355 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498060 13.747702 13.963594 12.959652 11.630609 33 H 9.529982 10.881030 11.436643 10.743296 9.373941 34 H 8.925896 10.206608 10.589889 9.770307 8.426573 35 H 11.126032 12.148573 12.065399 10.938649 9.797700 36 H 6.254016 7.325304 7.312780 6.220072 4.921225 37 H 2.886189 4.219586 5.268025 5.307094 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317045 9.466560 9.573203 8.551184 7.264182 43 H 7.733746 8.983253 9.337797 8.524620 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855328 4.163681 0.000000 34 H 11.975976 5.215704 3.842615 0.000000 35 H 13.269973 6.135912 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818839 37 H 6.599717 10.698033 7.239583 6.963531 10.046342 38 H 4.577036 12.501043 9.261595 8.836110 11.402388 39 H 2.671658 14.634837 11.600089 11.016312 13.111441 40 H 2.674216 13.300100 11.371116 10.291476 11.063139 41 H 4.594840 10.879718 8.942916 7.882147 8.945363 42 H 10.896138 4.584381 3.830807 4.536830 6.142230 43 H 10.712055 5.131587 2.761811 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213232 0.000000 39 H 8.327080 4.661735 2.451590 0.000000 40 H 6.543073 6.332606 4.960174 4.304857 0.000000 41 H 4.110382 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492046 10.401432 8.886607 43 H 3.318042 6.064234 7.698130 9.807340 9.053714 41 42 43 41 H 0.000000 42 H 6.520790 0.000000 43 H 6.682337 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659630288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000048 0.000028 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2887 666. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1947 1817. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000840 0.000000084 0.000000304 2 9 -0.000001349 -0.000001464 0.000000694 3 9 -0.000001274 -0.000000037 -0.000000508 4 8 -0.000000090 -0.000000149 0.000000113 5 1 0.000000106 -0.000000357 0.000000341 6 7 -0.000001091 0.000000110 -0.000000594 7 7 -0.000001250 0.000000228 -0.000000798 8 7 -0.000000913 0.000000278 -0.000000671 9 7 0.000000444 0.000000190 0.000000010 10 7 0.000001903 0.000000588 0.000000411 11 6 -0.000001363 0.000000121 -0.000000711 12 6 -0.000000432 0.000000213 -0.000000518 13 6 -0.000000584 0.000000340 -0.000000609 14 6 -0.000000343 0.000000073 -0.000000181 15 6 -0.000000909 -0.000000465 -0.000000021 16 6 -0.000000874 -0.000000747 0.000000296 17 6 -0.000001381 -0.000001184 0.000000354 18 6 -0.000001775 -0.000001053 0.000000257 19 6 -0.000001699 -0.000000798 -0.000000089 20 6 -0.000001319 -0.000000429 -0.000000369 21 6 -0.000000187 0.000000040 -0.000000165 22 6 0.000000299 0.000000119 0.000000107 23 6 0.000001280 0.000000236 0.000000354 24 6 0.000000962 0.000000203 0.000000255 25 6 0.000001156 0.000000318 0.000000278 26 6 0.000001706 0.000000371 0.000000428 27 6 0.000001879 0.000000441 0.000000514 28 6 0.000001548 0.000000447 0.000000353 29 6 0.000001033 0.000000402 0.000000140 30 6 0.000000845 0.000000296 0.000000125 31 6 0.000001792 0.000000500 0.000000317 32 1 -0.000001795 0.000000028 -0.000000856 33 1 -0.000000176 0.000000298 -0.000000336 34 1 -0.000000606 -0.000000778 0.000000454 35 1 -0.000002057 -0.000001447 0.000000321 36 1 -0.000000460 0.000000093 -0.000000300 37 1 0.000001654 0.000000251 0.000000535 38 1 0.000001956 0.000000434 0.000000585 39 1 0.000002313 0.000000539 0.000000599 40 1 0.000000769 0.000000344 0.000000037 41 1 0.000000423 0.000000227 0.000000000 42 1 -0.000000803 0.000000447 -0.000000804 43 1 -0.000000177 0.000000647 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000815 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 0.000000022 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 24 111 DE= 4.05D-11 DEPred=-5.10D-12 R=-7.94D+00 Trust test=-7.94D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00098 0.00262 0.00357 0.00426 0.00631 Eigenvalues --- 0.01147 0.01504 0.01538 0.01707 0.01798 Eigenvalues --- 0.01813 0.01840 0.01950 0.02070 0.02074 Eigenvalues --- 0.02078 0.02119 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02277 Eigenvalues --- 0.02412 0.02461 0.02488 0.02516 0.02625 Eigenvalues --- 0.02670 0.04201 0.04681 0.04833 0.05409 Eigenvalues --- 0.05533 0.06347 0.06778 0.07144 0.07528 Eigenvalues --- 0.07626 0.08559 0.09377 0.11708 0.12686 Eigenvalues --- 0.15111 0.15673 0.15795 0.15947 0.15971 Eigenvalues --- 0.16000 0.16008 0.16015 0.16043 0.16127 Eigenvalues --- 0.16196 0.16485 0.18737 0.21153 0.22047 Eigenvalues --- 0.22658 0.22998 0.23177 0.23624 0.23718 Eigenvalues --- 0.23828 0.24253 0.24768 0.24873 0.24961 Eigenvalues --- 0.25044 0.25398 0.25816 0.25911 0.26403 Eigenvalues --- 0.27666 0.28775 0.32205 0.33769 0.34245 Eigenvalues --- 0.34396 0.34796 0.34999 0.35235 0.35334 Eigenvalues --- 0.35369 0.35407 0.35449 0.35586 0.35836 Eigenvalues --- 0.35875 0.36050 0.36149 0.36800 0.40229 Eigenvalues --- 0.40508 0.41083 0.41522 0.42045 0.42503 Eigenvalues --- 0.43254 0.44184 0.44974 0.45711 0.46005 Eigenvalues --- 0.46650 0.46687 0.46912 0.47608 0.48894 Eigenvalues --- 0.49731 0.50844 0.51657 0.52467 0.52490 Eigenvalues --- 0.54198 0.54299 0.54926 0.55817 0.57214 Eigenvalues --- 0.60374 0.66674 1.26944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.52279678D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.80742761D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003832 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13548 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86641 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 -0.00000 0.00000 0.00001 0.00001 1.30230 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 -0.00000 0.00000 0.00001 0.00001 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00001 0.00001 -2.17874 D44 1.02162 0.00000 0.00000 0.00001 0.00001 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00001 -0.00001 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19520 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00005 -0.00005 -3.08792 D80 0.05420 -0.00000 0.00000 -0.00005 -0.00005 0.05414 D81 0.06450 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.775672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198799 5.352529 7.722981 2 9 0 -0.353033 7.413138 1.487276 3 9 0 2.966459 10.152436 4.811427 4 8 0 2.742712 5.923938 5.048039 5 1 0 1.796887 5.734396 4.989640 6 7 0 5.148894 6.094995 1.614895 7 7 0 4.904317 8.154320 2.517140 8 7 0 4.749822 7.200369 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115175 9.158099 15.936213 11 6 0 5.141983 7.441124 1.432333 12 6 0 4.893851 5.982670 2.904665 13 6 0 4.426368 7.547112 4.820143 14 6 0 2.929936 7.315455 5.138505 15 6 0 2.021645 8.094492 4.130974 16 6 0 1.198406 7.391216 3.246318 17 6 0 0.432545 8.101816 2.334568 18 6 0 0.407847 9.498248 2.323080 19 6 0 1.253119 10.183133 3.174632 20 6 0 2.054949 9.486340 4.035992 21 6 0 2.579160 7.838788 6.473705 22 6 0 2.214462 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061446 6.428829 12.130117 27 6 0 0.705914 6.897849 13.384412 28 6 0 0.550894 8.274391 13.592686 29 6 0 0.755690 9.173226 12.537149 30 6 0 1.110468 8.693792 11.287478 31 6 0 0.183567 8.762090 14.885451 32 1 0 5.323322 7.910867 0.474996 33 1 0 4.805655 5.068019 3.472741 34 1 0 1.178597 6.308520 3.205837 35 1 0 -0.319281 9.997013 1.682670 36 1 0 2.596140 8.916409 6.601155 37 1 0 1.599225 4.618041 9.947931 38 1 0 1.181466 5.359937 11.990834 39 1 0 0.549041 6.204887 14.203613 40 1 0 0.635329 10.238403 12.701912 41 1 0 1.270421 9.380675 10.464066 42 1 0 4.681293 8.595169 4.962317 43 1 0 5.015485 6.929225 5.502400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045707 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788847 4.947766 4.241020 0.000000 5 H 2.788998 4.439244 4.573701 0.966396 0.000000 6 N 6.823711 5.659062 5.607465 4.195885 4.770208 7 N 6.501589 5.408299 3.607148 4.006569 4.650314 8 N 5.300190 5.475174 3.704108 2.859797 3.634219 9 N 2.600468 7.604844 4.749091 4.200895 4.252280 10 N 9.343126 14.555866 11.586458 11.712371 11.627775 11 C 7.252366 5.495361 4.847927 4.596921 5.172719 12 C 5.556668 5.620055 4.973684 3.037252 3.741651 13 C 4.266700 5.828261 2.986490 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522417 3.618353 2.364493 2.464193 2.521483 16 C 5.019716 2.345564 3.633169 2.789979 2.478387 17 C 6.301843 1.345108 4.093970 4.176476 3.809923 18 C 7.039420 2.371749 3.628544 5.064848 4.817318 19 C 6.701979 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369612 3.766692 3.879835 21 C 2.808353 5.800294 2.875089 2.392890 2.691257 22 C 1.769991 6.632846 4.186569 2.862902 2.980110 23 C 1.685351 8.356815 6.605692 4.426670 4.360060 24 C 2.559463 8.495984 6.070923 4.893695 4.867577 25 C 3.989952 9.716607 7.075313 6.352773 6.303237 26 C 4.677055 10.781452 8.429564 7.296397 7.211763 27 C 6.055453 11.955281 9.444494 8.636675 8.544942 28 C 6.760644 12.169627 9.299060 9.129058 9.056295 29 C 6.313200 11.243971 8.095253 8.401958 8.359098 30 C 5.005411 9.991290 6.892864 7.019039 6.992278 31 C 8.184573 13.476599 10.543411 10.553625 10.473624 32 H 8.297050 5.787352 5.420708 5.614282 6.128196 33 H 4.994115 6.004474 5.570100 2.733111 3.434782 34 H 4.728564 2.553336 4.533218 2.447052 1.973285 35 H 8.024794 2.591471 4.539754 6.106672 5.795180 36 H 3.757341 6.091732 2.206360 3.374690 3.655268 37 H 2.418546 9.121764 7.673495 5.198257 5.086253 38 H 4.387435 10.811802 8.814655 7.138487 7.038159 39 H 6.741424 12.805422 10.470921 9.418899 9.309982 40 H 7.148843 11.607199 8.228081 9.035344 9.006355 41 H 4.959978 9.332179 5.951847 6.591663 6.598624 42 H 4.929377 6.230373 2.321315 3.301655 4.062581 43 H 3.917994 6.721337 3.881371 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934594 6.033589 0.000000 10 N 15.562556 14.362256 13.533194 7.600051 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429189 1.440074 4.678428 12.115605 14 C 4.339253 3.387246 2.478173 3.777714 11.369192 15 C 4.484231 3.304215 2.948237 4.633135 12.044123 16 C 4.466328 3.853286 3.562977 5.554141 12.879472 17 C 5.175829 4.475806 4.551806 6.587117 13.653588 18 C 5.878876 4.697025 5.042464 6.827811 13.627422 19 C 5.858559 4.228431 4.604939 6.124824 12.875591 20 C 5.189935 3.492863 3.580410 5.033287 12.100927 21 C 5.766488 4.600036 3.768221 2.378638 9.926684 22 C 6.740159 5.839816 4.851545 1.340486 8.896646 23 C 8.459947 7.970572 6.814785 2.304412 7.769064 24 C 8.869265 8.021129 7.003907 1.338563 6.855551 25 C 10.291823 9.329591 8.367551 2.436251 5.384959 26 C 11.286655 10.495443 9.453241 3.715342 4.829049 27 C 12.605799 11.717633 10.720595 4.856420 3.506366 28 C 13.013795 11.901027 11.020353 5.057156 2.591660 29 C 12.168458 10.892652 10.111034 4.213453 3.508884 30 C 10.799142 9.570953 8.760062 2.828936 4.829960 31 C 14.417889 13.252547 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121893 8.958547 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010048 34 H 4.282516 4.214531 3.689693 5.763098 13.109401 35 H 6.717981 5.601592 6.056176 7.743455 14.279668 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177202 8.868234 7.660484 3.341391 7.707841 38 H 11.132875 10.555524 9.428098 4.074918 5.627906 39 H 13.403228 12.623089 11.578196 5.820034 3.487771 40 H 12.667361 11.238205 10.562417 4.851948 3.491562 41 H 10.205198 8.823989 8.118596 2.465720 5.649231 42 H 4.204135 2.494590 2.050849 4.783290 11.989553 43 H 3.978244 3.228776 2.077004 4.574831 11.838750 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259343 1.547362 0.000000 15 C 4.176848 3.770038 2.560717 1.564291 0.000000 16 C 4.341063 3.969514 3.594575 2.565991 1.398191 17 C 4.840387 4.971824 4.736708 3.836324 2.398409 18 C 5.238056 5.729028 5.117691 4.364875 2.800600 19 C 5.067295 5.565222 4.441376 3.859027 2.422322 20 C 4.526779 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831146 5.520474 3.575144 2.567058 3.605098 23 C 8.819953 7.177304 5.635657 4.726992 5.827990 24 C 9.022450 7.606587 5.685382 4.788728 5.745943 25 C 10.386097 9.031827 7.004761 6.157928 7.020537 26 C 11.494264 9.999768 8.124591 7.291091 8.226950 27 C 12.760331 11.322609 9.360023 8.550769 9.422803 28 C 13.024846 11.762103 9.617991 8.834738 9.577028 29 C 12.064687 10.958502 8.698868 7.932124 8.569135 30 C 10.721295 9.588311 7.357750 6.558974 7.239126 31 C 14.398515 13.170087 10.990358 10.229284 10.930828 32 H 1.081683 3.131402 4.451646 5.275522 4.929601 33 H 3.147699 1.080313 2.846972 3.368094 4.164555 34 H 4.487375 3.741656 3.832507 2.795766 2.180895 35 H 6.034951 6.692156 6.194105 5.448941 3.885063 36 H 5.947647 5.248841 2.897708 2.194042 2.665968 37 H 9.645535 7.894579 6.547244 5.672514 6.789782 38 H 11.467301 9.835043 8.168962 7.337276 8.364275 39 H 13.628242 12.107559 10.241325 9.438125 10.353609 40 H 12.455445 11.499231 9.150809 8.426979 8.943109 41 H 10.016139 9.045453 6.721296 5.948170 6.505894 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767488 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475047 5.641373 6.060754 5.465130 4.278792 23 C 6.407963 7.592672 8.190913 7.761121 6.643891 24 C 6.518110 7.594712 7.960615 7.363558 6.287374 25 C 7.821816 8.807567 9.052832 8.396674 7.400248 26 C 8.936825 9.957268 10.296917 9.712479 8.709207 27 C 10.162033 11.118602 11.366793 10.739280 9.793525 28 C 10.404163 11.260063 11.336768 10.614720 9.749944 29 C 9.470539 10.263771 10.225157 9.429956 8.605567 30 C 8.146453 8.998033 9.027804 8.249651 7.355557 31 C 11.763444 12.570705 12.585920 11.845108 11.033466 32 H 4.996518 5.235854 5.486081 5.386816 5.083805 33 H 4.296598 5.442743 6.347390 6.234883 5.234997 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892217 2.682866 37 H 7.263799 8.453469 9.130945 8.773119 7.671965 38 H 8.977358 10.065896 10.544647 10.049566 9.003871 39 H 11.040442 12.020238 12.329364 11.745662 10.789634 40 H 9.890996 10.587160 10.407677 9.547449 8.813575 41 H 7.487257 8.272016 8.187399 7.333490 6.476633 42 H 4.065054 5.019992 5.103280 4.179692 2.924030 43 H 4.457963 5.693283 6.159406 5.491978 4.177794 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023823 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216522 4.263923 2.793300 29 C 6.470789 5.546915 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620913 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014255 11.358262 33 H 4.651905 5.283631 6.628018 7.230459 8.675851 34 H 3.870692 4.582667 6.217555 6.558838 7.926747 35 H 6.001076 7.048096 9.122685 8.858985 9.887594 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207815 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951776 6.188905 5.915341 4.624226 3.405289 41 H 4.473610 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899160 6.108013 5.916503 7.110859 43 H 2.776044 3.502016 5.234162 5.407121 6.721373 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498075 13.747716 13.963596 12.959643 11.630601 33 H 9.530009 10.881056 11.436656 10.743297 9.373940 34 H 8.925860 10.206573 10.589868 9.770300 8.426570 35 H 11.125983 12.148523 12.065369 10.938643 9.797698 36 H 6.254020 7.325306 7.312779 6.220067 4.921219 37 H 2.886191 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146079 1.084159 42 H 8.317072 9.466584 9.573211 8.551174 7.264170 43 H 7.733787 8.983290 9.337815 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855341 4.163681 0.000000 34 H 11.975954 5.215722 3.842607 0.000000 35 H 13.269941 6.135914 7.332414 4.262470 0.000000 36 H 8.629825 6.780742 5.429460 4.509844 5.818838 37 H 6.599722 10.698042 7.239597 6.963511 10.046320 38 H 4.577035 12.501070 9.261635 8.836062 11.402323 39 H 2.671658 14.634857 11.600122 11.016267 13.111377 40 H 2.674216 13.300082 11.371107 10.291480 11.063149 41 H 4.594839 10.879699 8.942902 7.882160 8.945386 42 H 10.896146 4.584378 3.830808 4.536834 6.142230 43 H 10.712072 5.131586 2.761817 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610480 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543064 6.332612 4.960174 4.304857 0.000000 41 H 4.110371 4.801790 4.301775 4.958853 2.479314 42 H 2.671488 7.083293 8.492089 10.401466 8.886584 43 H 3.318041 6.064252 7.698192 9.807390 9.053696 41 42 43 41 H 0.000000 42 H 6.520759 0.000000 43 H 6.682308 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663584942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000054 -0.000032 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3366 2665. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2452 2227. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000865 0.000000184 0.000000333 2 9 -0.000001408 -0.000001479 0.000000647 3 9 -0.000001342 -0.000000132 -0.000000665 4 8 0.000000139 -0.000000028 -0.000000019 5 1 -0.000000104 -0.000000374 0.000000376 6 7 -0.000000772 0.000000162 -0.000000630 7 7 -0.000001428 0.000000097 -0.000000840 8 7 -0.000000610 0.000000225 -0.000000574 9 7 0.000000470 0.000000135 0.000000029 10 7 0.000001948 0.000000558 0.000000332 11 6 -0.000001440 0.000000144 -0.000000829 12 6 -0.000000806 0.000000335 -0.000000416 13 6 -0.000000550 0.000000363 -0.000000499 14 6 -0.000000453 -0.000000010 -0.000000188 15 6 -0.000000747 -0.000000521 0.000000102 16 6 -0.000000960 -0.000000762 0.000000218 17 6 -0.000001303 -0.000001009 0.000000427 18 6 -0.000001693 -0.000001278 0.000000130 19 6 -0.000001799 -0.000000728 -0.000000146 20 6 -0.000001248 -0.000000328 -0.000000040 21 6 -0.000000196 0.000000065 -0.000000220 22 6 0.000000319 0.000000125 0.000000082 23 6 0.000001217 0.000000211 0.000000360 24 6 0.000000901 0.000000243 0.000000357 25 6 0.000001198 0.000000339 0.000000232 26 6 0.000001724 0.000000440 0.000000414 27 6 0.000001917 0.000000544 0.000000459 28 6 0.000001588 0.000000409 0.000000248 29 6 0.000001000 0.000000325 0.000000210 30 6 0.000000837 0.000000212 0.000000083 31 6 0.000001701 0.000000576 0.000000492 32 1 -0.000001766 0.000000021 -0.000000916 33 1 -0.000000187 0.000000276 -0.000000348 34 1 -0.000000625 -0.000000817 0.000000425 35 1 -0.000002110 -0.000001414 0.000000338 36 1 -0.000000475 0.000000085 -0.000000279 37 1 0.000001655 0.000000239 0.000000582 38 1 0.000002002 0.000000373 0.000000532 39 1 0.000002319 0.000000523 0.000000639 40 1 0.000000746 0.000000361 0.000000047 41 1 0.000000413 0.000000240 -0.000000028 42 1 -0.000000763 0.000000482 -0.000000797 43 1 -0.000000173 0.000000590 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000038 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 24 112 DE= -2.96D-11 DEPred=-7.78D-12 R= 3.80D+00 Trust test= 3.80D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00258 0.00381 0.00431 0.00641 Eigenvalues --- 0.01146 0.01510 0.01538 0.01705 0.01786 Eigenvalues --- 0.01800 0.01840 0.01953 0.02070 0.02073 Eigenvalues --- 0.02078 0.02115 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02278 Eigenvalues --- 0.02408 0.02458 0.02482 0.02515 0.02619 Eigenvalues --- 0.02675 0.04230 0.04714 0.04830 0.05453 Eigenvalues --- 0.05536 0.06344 0.06776 0.07085 0.07501 Eigenvalues --- 0.07639 0.08559 0.09376 0.11693 0.12675 Eigenvalues --- 0.15085 0.15684 0.15786 0.15946 0.15980 Eigenvalues --- 0.16000 0.16008 0.16015 0.16051 0.16132 Eigenvalues --- 0.16194 0.16508 0.18792 0.21040 0.22047 Eigenvalues --- 0.22661 0.22992 0.23175 0.23655 0.23749 Eigenvalues --- 0.23828 0.24285 0.24768 0.24876 0.24974 Eigenvalues --- 0.25065 0.25388 0.25819 0.25920 0.26410 Eigenvalues --- 0.27666 0.28797 0.32202 0.33829 0.34263 Eigenvalues --- 0.34392 0.34805 0.34999 0.35236 0.35334 Eigenvalues --- 0.35369 0.35403 0.35449 0.35590 0.35836 Eigenvalues --- 0.35883 0.36060 0.36259 0.36815 0.40247 Eigenvalues --- 0.40535 0.41134 0.41520 0.42045 0.42503 Eigenvalues --- 0.43259 0.44264 0.45019 0.45708 0.46074 Eigenvalues --- 0.46652 0.46685 0.46922 0.47625 0.48939 Eigenvalues --- 0.49740 0.50848 0.51655 0.52466 0.52696 Eigenvalues --- 0.54201 0.54296 0.54921 0.55813 0.57202 Eigenvalues --- 0.60341 0.66770 1.26958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.73760316D-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: 0.45941 0.54059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002042 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 3.34480 -0.00000 0.00000 -0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 -0.00000 0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 -0.00000 0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 -0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 -0.00000 0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 -0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 -0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 -0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 0.00000 2.58443 R31 2.61306 0.00000 -0.00000 0.00000 0.00000 2.61306 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0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A6 2.11196 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 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0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 -0.00000 0.00000 -0.00000 2.00062 D42 -1.08220 -0.00000 -0.00000 0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 -0.00000 0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 -0.00000 0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00001 -0.00000 0.00001 0.09542 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00001 -0.00000 0.00001 -1.95771 D48 1.19520 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00001 -0.00000 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 -0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 -0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 -0.00000 0.00000 0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 -0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 -0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 -0.00000 -0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 -0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 -0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 -0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 0.00000 -0.00000 0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 -0.00000 0.00000 -0.00000 -3.06807 D74 0.01534 0.00000 -0.00000 0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 0.00000 0.00481 D76 3.13618 0.00000 -0.00000 0.00000 -0.00000 3.13618 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.633681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198788 5.352530 7.722979 2 9 0 -0.353024 7.413156 1.487261 3 9 0 2.966463 10.152438 4.811430 4 8 0 2.742699 5.923940 5.048035 5 1 0 1.796873 5.734403 4.989639 6 7 0 5.148898 6.094982 1.614904 7 7 0 4.904317 8.154310 2.517142 8 7 0 4.749821 7.200361 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158095 15.936217 11 6 0 5.141986 7.441111 1.432338 12 6 0 4.893851 5.982661 2.904673 13 6 0 4.426363 7.547106 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391226 3.246309 17 6 0 0.432552 8.101830 2.334558 18 6 0 0.407857 9.498262 2.323074 19 6 0 1.253127 10.183142 3.174630 20 6 0 2.054952 9.486346 4.035992 21 6 0 2.579152 7.838789 6.473704 22 6 0 2.214454 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343260 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061481 6.428831 12.130126 27 6 0 0.705952 6.897849 13.384421 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755659 9.173222 12.537143 30 6 0 1.110435 8.693790 11.287471 31 6 0 0.183574 8.762086 14.885455 32 1 0 5.323327 7.910851 0.475000 33 1 0 4.805655 5.068011 3.472751 34 1 0 1.178596 6.308530 3.205827 35 1 0 -0.319267 9.997030 1.682662 36 1 0 2.596133 8.916409 6.601154 37 1 0 1.599215 4.618042 9.947930 38 1 0 1.181530 5.359941 11.990848 39 1 0 0.549107 6.204889 14.203629 40 1 0 0.635272 10.238397 12.701901 41 1 0 1.270361 9.380671 10.464053 42 1 0 4.681293 8.595162 4.962322 43 1 0 5.015475 6.929216 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045716 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439248 4.573700 0.966396 0.000000 6 N 6.823706 5.659066 5.607473 4.195884 4.770213 7 N 6.501584 5.408290 3.607153 4.006565 4.650312 8 N 5.300186 5.475174 3.704113 2.859795 3.634221 9 N 2.600468 7.604853 4.749090 4.200895 4.252278 10 N 9.343125 14.555883 11.586459 11.712372 11.627775 11 C 7.252361 5.495355 4.847933 4.596918 5.172719 12 C 5.556663 5.620060 4.973690 3.037253 3.741656 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364493 2.464193 2.521484 16 C 5.019722 2.345564 3.633169 2.789979 2.478391 17 C 6.301850 1.345108 4.093970 4.176475 3.809926 18 C 7.039425 2.371748 3.628544 5.064848 4.817320 19 C 6.701982 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632852 4.186568 2.862903 2.980109 23 C 1.685351 8.356828 6.605692 4.426671 4.360061 24 C 2.559463 8.495996 6.070922 4.893696 4.867577 25 C 3.989952 9.716620 7.075312 6.352774 6.303237 26 C 4.677054 10.781479 8.429562 7.296398 7.211767 27 C 6.055452 11.955309 9.444492 8.636676 8.544946 28 C 6.760643 12.169642 9.299060 9.129058 9.056294 29 C 6.313199 11.243972 8.095255 8.401958 8.359093 30 C 5.005410 9.991289 6.892865 7.019039 6.992271 31 C 8.184572 13.476615 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614277 6.128195 33 H 4.994111 6.004486 5.570106 2.733116 3.434792 34 H 4.728572 2.553337 4.533217 2.447051 1.973290 35 H 8.024800 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121777 7.673495 5.198258 5.086254 38 H 4.387434 10.811841 8.814650 7.138487 7.038168 39 H 6.741423 12.805458 10.470919 9.418900 9.309989 40 H 7.148842 11.607191 8.228084 9.035345 9.006346 41 H 4.959978 9.332164 5.951850 6.591663 6.598613 42 H 4.929373 6.230372 2.321318 3.301655 4.062582 43 H 3.917986 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044129 16 C 4.466331 3.853278 3.562976 5.554147 12.879482 17 C 5.175835 4.475798 4.551806 6.587124 13.653601 18 C 5.878885 4.697023 5.042467 6.827817 13.627434 19 C 5.858569 4.228432 4.604944 6.124827 12.875599 20 C 5.189943 3.492864 3.580415 5.033289 12.100931 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459941 7.970567 6.814780 2.304412 7.769063 24 C 8.869261 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286644 10.495433 9.453229 3.715341 4.829049 27 C 12.605789 11.717624 10.720584 4.856419 3.506366 28 C 13.013791 11.901025 11.020349 5.057156 2.591660 29 C 12.168460 10.892656 10.111037 4.213454 3.508884 30 C 10.799145 9.570958 8.760066 2.828937 4.829961 31 C 14.417885 13.252545 12.402494 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282516 4.214521 3.689690 5.763105 13.109412 35 H 6.717991 5.601590 6.056179 7.743461 14.279681 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177196 8.868229 7.660479 3.341391 7.707838 38 H 11.132858 10.555508 9.428079 4.074916 5.627906 39 H 13.403214 12.623076 11.578181 5.820033 3.487771 40 H 12.667368 11.238215 10.562425 4.851950 3.491562 41 H 10.205206 8.824000 8.118607 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574825 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341059 3.969519 3.594574 2.565990 1.398191 17 C 4.840384 4.971831 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649197 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520472 3.575141 2.567058 3.605100 23 C 8.819948 7.177298 5.635652 4.726993 5.827994 24 C 9.022447 7.606582 5.685377 4.788728 5.745947 25 C 10.386094 9.031822 7.004756 6.157928 7.020541 26 C 11.494255 9.999756 8.124578 7.291090 8.226958 27 C 12.760322 11.322597 9.360011 8.550768 9.422811 28 C 13.024844 11.762098 9.617987 8.834738 9.577033 29 C 12.064691 10.958504 8.698871 7.932126 8.569136 30 C 10.721299 9.588314 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930833 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894573 6.547239 5.672515 6.789786 38 H 11.467285 9.835024 8.168941 7.337273 8.364285 39 H 13.628230 12.107543 10.241309 9.438124 10.353619 40 H 12.455454 11.499238 9.150819 8.426982 8.943108 41 H 10.016149 9.045462 6.721309 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969517 4.258899 2.988590 22 C 4.475052 5.641378 6.060758 5.465132 4.278793 23 C 6.407972 7.592681 8.190921 7.761126 6.643894 24 C 6.518118 7.594721 7.960623 7.363563 6.287376 25 C 7.821824 8.807577 9.052841 8.396679 7.400251 26 C 8.936842 9.957290 10.296937 9.712491 8.709213 27 C 10.162050 11.118624 11.366812 10.739292 9.793531 28 C 10.404173 11.260075 11.336779 10.614726 9.749948 29 C 9.470540 10.263772 10.225157 9.429956 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763454 12.570717 12.585932 11.845115 11.033470 32 H 4.996512 5.235848 5.486082 5.386821 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263808 8.453479 9.130953 8.773124 7.671968 38 H 8.977381 10.065926 10.544674 10.049582 9.003879 39 H 11.040464 12.020266 12.329390 11.745678 10.789642 40 H 9.890992 10.587153 10.407670 9.547444 8.813573 41 H 7.487249 8.272003 8.187386 7.333480 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104950 4.162926 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810329 9.856895 10.014252 11.358259 33 H 4.651907 5.283630 6.628012 7.230453 8.675845 34 H 3.870694 4.582673 6.217565 6.558847 7.926757 35 H 6.001076 7.048100 9.122694 8.858994 9.887604 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624227 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916498 7.110855 43 H 2.776042 3.502010 5.234153 5.407113 6.721364 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498067 13.747708 13.963595 12.959648 11.630605 33 H 9.529995 10.881043 11.436650 10.743297 9.373941 34 H 8.925878 10.206590 10.589878 9.770302 8.426570 35 H 11.126006 12.148546 12.065381 10.938642 9.797695 36 H 6.254018 7.325305 7.312779 6.220070 4.921222 37 H 2.886190 4.219587 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317058 9.466571 9.573207 8.551180 7.264177 43 H 7.733766 8.983271 9.337806 8.524619 7.199308 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975965 5.215711 3.842615 0.000000 35 H 13.269954 6.135915 7.332426 4.262471 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698037 7.239590 6.963521 10.046329 38 H 4.577036 12.501056 9.261614 8.836087 11.402354 39 H 2.671658 14.634846 11.600105 11.016290 13.111408 40 H 2.674216 13.300092 11.371113 10.291477 11.063139 41 H 4.594840 10.879709 8.942910 7.882152 8.945370 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712063 5.131587 2.761812 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543069 6.332609 4.960174 4.304857 0.000000 41 H 4.110377 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083288 8.492066 10.401448 8.886597 43 H 3.318041 6.064243 7.698159 9.807364 9.053706 41 42 43 41 H 0.000000 42 H 6.520777 0.000000 43 H 6.682324 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661518943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000029 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2657 619. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2662 596. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000860 0.000000115 0.000000292 2 9 -0.000001372 -0.000001461 0.000000690 3 9 -0.000001276 -0.000000044 -0.000000550 4 8 -0.000000008 -0.000000086 0.000000076 5 1 0.000000026 -0.000000370 0.000000350 6 7 -0.000000961 0.000000154 -0.000000595 7 7 -0.000001316 0.000000174 -0.000000790 8 7 -0.000000796 0.000000297 -0.000000621 9 7 0.000000445 0.000000192 0.000000049 10 7 0.000001920 0.000000578 0.000000383 11 6 -0.000001397 0.000000093 -0.000000762 12 6 -0.000000591 0.000000242 -0.000000498 13 6 -0.000000533 0.000000366 -0.000000602 14 6 -0.000000382 -0.000000013 -0.000000175 15 6 -0.000000895 -0.000000432 -0.000000051 16 6 -0.000000898 -0.000000771 0.000000289 17 6 -0.000001343 -0.000001127 0.000000392 18 6 -0.000001751 -0.000001117 0.000000208 19 6 -0.000001740 -0.000000800 -0.000000130 20 6 -0.000001317 -0.000000432 -0.000000238 21 6 -0.000000181 0.000000066 -0.000000157 22 6 0.000000312 0.000000103 0.000000059 23 6 0.000001240 0.000000205 0.000000398 24 6 0.000000956 0.000000222 0.000000235 25 6 0.000001169 0.000000317 0.000000278 26 6 0.000001699 0.000000388 0.000000465 27 6 0.000001894 0.000000484 0.000000481 28 6 0.000001556 0.000000449 0.000000344 29 6 0.000001026 0.000000353 0.000000168 30 6 0.000000836 0.000000310 0.000000128 31 6 0.000001768 0.000000510 0.000000333 32 1 -0.000001785 0.000000029 -0.000000871 33 1 -0.000000179 0.000000282 -0.000000345 34 1 -0.000000605 -0.000000782 0.000000435 35 1 -0.000002064 -0.000001433 0.000000327 36 1 -0.000000463 0.000000085 -0.000000293 37 1 0.000001654 0.000000250 0.000000557 38 1 0.000001975 0.000000409 0.000000559 39 1 0.000002314 0.000000533 0.000000608 40 1 0.000000764 0.000000351 0.000000038 41 1 0.000000422 0.000000228 -0.000000011 42 1 -0.000000803 0.000000456 -0.000000798 43 1 -0.000000178 0.000000626 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000814 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 0.000000008 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 24 113 DE= 1.36D-12 DEPred=-8.63D-12 R=-1.58D-01 Trust test=-1.58D-01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00268 0.00362 0.00427 0.00636 Eigenvalues --- 0.01151 0.01510 0.01540 0.01708 0.01798 Eigenvalues --- 0.01823 0.01840 0.01951 0.02070 0.02074 Eigenvalues --- 0.02079 0.02121 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02197 0.02211 0.02217 0.02278 Eigenvalues --- 0.02410 0.02461 0.02488 0.02516 0.02624 Eigenvalues --- 0.02672 0.04214 0.04681 0.04820 0.05382 Eigenvalues --- 0.05535 0.06378 0.06774 0.07134 0.07513 Eigenvalues --- 0.07599 0.08559 0.09381 0.11735 0.12687 Eigenvalues --- 0.15099 0.15688 0.15792 0.15947 0.15975 Eigenvalues --- 0.16000 0.16008 0.16015 0.16046 0.16128 Eigenvalues --- 0.16199 0.16495 0.18772 0.21193 0.22047 Eigenvalues --- 0.22662 0.22997 0.23177 0.23632 0.23732 Eigenvalues --- 0.23832 0.24254 0.24773 0.24881 0.24967 Eigenvalues --- 0.25052 0.25406 0.25819 0.25913 0.26392 Eigenvalues --- 0.27671 0.28787 0.32217 0.33781 0.34254 Eigenvalues --- 0.34395 0.34818 0.35001 0.35234 0.35335 Eigenvalues --- 0.35370 0.35409 0.35449 0.35586 0.35837 Eigenvalues --- 0.35875 0.36054 0.36179 0.36816 0.40225 Eigenvalues --- 0.40510 0.41084 0.41545 0.42035 0.42502 Eigenvalues --- 0.43273 0.44207 0.44991 0.45711 0.46031 Eigenvalues --- 0.46659 0.46686 0.46914 0.47639 0.48887 Eigenvalues --- 0.49744 0.50865 0.51658 0.52467 0.52517 Eigenvalues --- 0.54205 0.54294 0.54921 0.55824 0.57210 Eigenvalues --- 0.60374 0.66727 1.26955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.03713931D-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= 8.75184071D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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D63 -3.10804 -0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05417 -0.00000 0.00000 -0.00002 -0.00002 0.05415 D81 0.06448 -0.00000 0.00000 -0.00003 -0.00003 0.06445 D82 -3.07664 -0.00000 0.00000 -0.00003 -0.00003 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-1.332235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353031 7.413142 1.487272 3 9 0 2.966459 10.152437 4.811428 4 8 0 2.742709 5.923938 5.048037 5 1 0 1.796884 5.734398 4.989641 6 7 0 5.148897 6.094992 1.614898 7 7 0 4.904316 8.154318 2.517140 8 7 0 4.749823 7.200368 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441121 1.432334 12 6 0 4.893853 5.982669 2.904667 13 6 0 4.426367 7.547111 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432546 8.101819 2.334566 18 6 0 0.407848 9.498251 2.323080 19 6 0 1.253119 10.183135 3.174633 20 6 0 2.054949 9.486341 4.035992 21 6 0 2.579158 7.838788 6.473705 22 6 0 2.214461 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343261 24 6 0 1.640893 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061451 6.428829 12.130119 27 6 0 0.705920 6.897849 13.384413 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755686 9.173225 12.537148 30 6 0 1.110463 8.693792 11.287476 31 6 0 0.183569 8.762089 14.885452 32 1 0 5.323322 7.910863 0.474996 33 1 0 4.805658 5.068018 3.472744 34 1 0 1.178597 6.308522 3.205834 35 1 0 -0.319280 9.997016 1.682670 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947931 38 1 0 1.181476 5.359938 11.990836 39 1 0 0.549052 6.204888 14.203615 40 1 0 0.635321 10.238402 12.701911 41 1 0 1.270412 9.380674 10.464063 42 1 0 4.681293 8.595168 4.962318 43 1 0 5.015483 6.929223 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666177 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573700 0.966396 0.000000 6 N 6.823710 5.659065 5.607468 4.195885 4.770211 7 N 6.501587 5.408296 3.607149 4.006567 4.650313 8 N 5.300189 5.475175 3.704109 2.859796 3.634220 9 N 2.600468 7.604846 4.749091 4.200895 4.252278 10 N 9.343126 14.555870 11.586458 11.712372 11.627774 11 C 7.252365 5.495360 4.847929 4.596920 5.172719 12 C 5.556667 5.620058 4.973686 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521483 16 C 5.019718 2.345564 3.633169 2.789979 2.478389 17 C 6.301845 1.345108 4.093970 4.176475 3.809924 18 C 7.039421 2.371748 3.628544 5.064848 4.817319 19 C 6.701980 3.619359 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369611 3.766692 3.879836 21 C 2.808353 5.800294 2.875089 2.392890 2.691256 22 C 1.769991 6.632847 4.186569 2.862903 2.980109 23 C 1.685351 8.356818 6.605692 4.426671 4.360060 24 C 2.559463 8.495987 6.070923 4.893696 4.867576 25 C 3.989952 9.716610 7.075312 6.352774 6.303236 26 C 4.677055 10.781457 8.429563 7.296397 7.211763 27 C 6.055453 11.955286 9.444493 8.636676 8.544942 28 C 6.760643 12.169630 9.299060 9.129058 9.056293 29 C 6.313200 11.243972 8.095253 8.401958 8.359096 30 C 5.005411 9.991290 6.892864 7.019039 6.992276 31 C 8.184573 13.476602 10.543410 10.553626 10.473623 32 H 8.297048 5.787349 5.420710 5.614280 6.128196 33 H 4.994115 6.004480 5.570103 2.733113 3.434787 34 H 4.728567 2.553336 4.533218 2.447052 1.973287 35 H 8.024795 2.591471 4.539754 6.106672 5.795181 36 H 3.757341 6.091732 2.206360 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198258 5.086253 38 H 4.387435 10.811809 8.814653 7.138487 7.038159 39 H 6.741424 12.805429 10.470921 9.418899 9.309982 40 H 7.148843 11.607198 8.228081 9.035345 9.006353 41 H 4.959978 9.332177 5.951847 6.591663 6.598622 42 H 4.929376 6.230373 2.321317 3.301655 4.062582 43 H 3.917992 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562555 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796213 14.317643 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369192 15 C 4.484233 3.304214 2.948238 4.633136 12.044124 16 C 4.466330 3.853283 3.562977 5.554142 12.879474 17 C 5.175832 4.475803 4.551807 6.587119 13.653590 18 C 5.878881 4.697025 5.042466 6.827812 13.627423 19 C 5.858564 4.228432 4.604942 6.124824 12.875592 20 C 5.189939 3.492863 3.580412 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839815 4.851545 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495441 9.453239 3.715342 4.829049 27 C 12.605797 11.717631 10.720593 4.856420 3.506366 28 C 13.013794 11.901026 11.020352 5.057156 2.591660 29 C 12.168458 10.892652 10.111034 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010046 34 H 4.282517 4.214527 3.689693 5.763100 13.109404 35 H 6.717986 5.601592 6.056178 7.743455 14.279669 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177200 8.868232 7.660483 3.341391 7.707840 38 H 11.132872 10.555521 9.428095 4.074917 5.627906 39 H 13.403226 12.623086 11.578193 5.820034 3.487771 40 H 12.667362 11.238206 10.562418 4.851949 3.491562 41 H 10.205199 8.823990 8.118597 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783289 11.989551 43 H 3.978244 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770041 2.560717 1.564291 0.000000 16 C 4.341062 3.969517 3.594575 2.565990 1.398191 17 C 4.840386 4.971828 4.736708 3.836324 2.398409 18 C 5.238058 5.729032 5.117692 4.364875 2.800600 19 C 5.067298 5.565226 4.441377 3.859027 2.422322 20 C 4.526781 4.649193 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831146 5.520473 3.575144 2.567058 3.605098 23 C 8.819952 7.177303 5.635656 4.726993 5.827991 24 C 9.022449 7.606586 5.685381 4.788729 5.745944 25 C 10.386097 9.031826 7.004759 6.157928 7.020538 26 C 11.494262 9.999766 8.124589 7.291091 8.226951 27 C 12.760329 11.322606 9.360020 8.550769 9.422804 28 C 13.024846 11.762102 9.617990 8.834738 9.577029 29 C 12.064687 10.958502 8.698868 7.932125 8.569135 30 C 10.721295 9.588312 7.357750 6.558975 7.239126 31 C 14.398514 13.170086 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164559 34 H 4.487372 3.741658 3.832506 2.795766 2.180895 35 H 6.034953 6.692161 6.194105 5.448940 3.885063 36 H 5.947647 5.248842 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547243 5.672514 6.789783 38 H 11.467297 9.835040 8.168958 7.337276 8.364276 39 H 13.628239 12.107556 10.241322 9.438125 10.353610 40 H 12.455446 11.499232 9.150810 8.426980 8.943109 41 H 10.016140 9.045454 6.721297 5.948170 6.505893 42 H 3.742305 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969517 4.258899 2.988590 22 C 4.475049 5.641374 6.060755 5.465130 4.278791 23 C 6.407965 7.592674 8.190914 7.761122 6.643891 24 C 6.518111 7.594713 7.960616 7.363558 6.287374 25 C 7.821817 8.807568 9.052833 8.396674 7.400248 26 C 8.936828 9.957272 10.296920 9.712480 8.709208 27 C 10.162036 11.118606 11.366796 10.739281 9.793526 28 C 10.404165 11.260065 11.336769 10.614720 9.749944 29 C 9.470539 10.263771 10.225156 9.429955 8.605566 30 C 8.146453 8.998033 9.027803 8.249650 7.355556 31 C 11.763446 12.570707 12.585922 11.845108 11.033466 32 H 4.996516 5.235852 5.486082 5.386818 5.083806 33 H 4.296603 5.442748 6.347396 6.234888 5.235001 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892216 2.682865 37 H 7.263802 8.453471 9.130947 8.773120 7.671965 38 H 8.977362 10.065901 10.544651 10.049568 9.003872 39 H 11.040446 12.020243 12.329368 11.745664 10.789635 40 H 9.890996 10.587159 10.407675 9.547448 8.813574 41 H 7.487256 8.272014 8.187396 7.333488 6.476632 42 H 4.065054 5.019993 5.103281 4.179694 2.924031 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675850 34 H 3.870692 4.582669 6.217558 6.558841 7.926750 35 H 6.001075 7.048097 9.122687 8.858986 9.887595 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916502 7.110858 43 H 2.776043 3.502014 5.234160 5.407119 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498074 13.747714 13.963596 12.959644 11.630601 33 H 9.530007 10.881053 11.436655 10.743297 9.373940 34 H 8.925864 10.206576 10.589870 9.770301 8.426570 35 H 11.125986 12.148526 12.065370 10.938641 9.797697 36 H 6.254019 7.325306 7.312779 6.220067 4.921220 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317069 9.466581 9.573210 8.551175 7.264171 43 H 7.733783 8.983286 9.337813 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855340 4.163681 0.000000 34 H 11.975957 5.215718 3.842612 0.000000 35 H 13.269942 6.135916 7.332420 4.262470 0.000000 36 H 8.629826 6.780743 5.429461 4.509844 5.818837 37 H 6.599721 10.698041 7.239596 6.963514 10.046321 38 H 4.577035 12.501067 9.261631 8.836067 11.402327 39 H 2.671658 14.634855 11.600119 11.016272 13.111381 40 H 2.674216 13.300084 11.371108 10.291480 11.063146 41 H 4.594840 10.879701 8.942903 7.882159 8.945383 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712070 5.131587 2.761814 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801790 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492084 10.401462 8.886586 43 H 3.318041 6.064250 7.698185 9.807385 9.053697 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682310 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662898465 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1772 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.20D-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 0.000000863 0.000000150 0.000000309 2 9 -0.000001393 -0.000001474 0.000000671 3 9 -0.000001313 -0.000000090 -0.000000614 4 8 0.000000046 -0.000000071 0.000000035 5 1 -0.000000025 -0.000000372 0.000000359 6 7 -0.000000863 0.000000135 -0.000000583 7 7 -0.000001371 0.000000155 -0.000000816 8 7 -0.000000704 0.000000242 -0.000000599 9 7 0.000000455 0.000000143 0.000000052 10 7 0.000001934 0.000000572 0.000000368 11 6 -0.000001422 0.000000131 -0.000000799 12 6 -0.000000703 0.000000274 -0.000000472 13 6 -0.000000534 0.000000371 -0.000000545 14 6 -0.000000410 -0.000000018 -0.000000172 15 6 -0.000000811 -0.000000450 0.000000035 16 6 -0.000000935 -0.000000782 0.000000249 17 6 -0.000001335 -0.000001081 0.000000393 18 6 -0.000001730 -0.000001198 0.000000163 19 6 -0.000001744 -0.000000738 -0.000000115 20 6 -0.000001286 -0.000000381 -0.000000143 21 6 -0.000000197 0.000000059 -0.000000155 22 6 0.000000322 0.000000121 0.000000049 23 6 0.000001231 0.000000220 0.000000381 24 6 0.000000937 0.000000246 0.000000284 25 6 0.000001181 0.000000316 0.000000254 26 6 0.000001715 0.000000415 0.000000437 27 6 0.000001912 0.000000489 0.000000464 28 6 0.000001573 0.000000439 0.000000298 29 6 0.000001014 0.000000349 0.000000170 30 6 0.000000828 0.000000264 0.000000112 31 6 0.000001730 0.000000542 0.000000411 32 1 -0.000001776 0.000000028 -0.000000895 33 1 -0.000000180 0.000000293 -0.000000355 34 1 -0.000000612 -0.000000808 0.000000428 35 1 -0.000002089 -0.000001420 0.000000327 36 1 -0.000000468 0.000000079 -0.000000291 37 1 0.000001652 0.000000251 0.000000565 38 1 0.000001991 0.000000399 0.000000551 39 1 0.000002319 0.000000527 0.000000627 40 1 0.000000753 0.000000356 0.000000042 41 1 0.000000415 0.000000233 -0.000000018 42 1 -0.000000786 0.000000469 -0.000000798 43 1 -0.000000182 0.000000615 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000018 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 24 114 DE= 1.82D-12 DEPred=-1.33D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00263 0.00376 0.00430 0.00646 Eigenvalues --- 0.01152 0.01512 0.01539 0.01707 0.01797 Eigenvalues --- 0.01808 0.01840 0.01956 0.02071 0.02074 Eigenvalues --- 0.02079 0.02118 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02197 0.02211 0.02218 0.02280 Eigenvalues --- 0.02411 0.02458 0.02483 0.02516 0.02621 Eigenvalues --- 0.02678 0.04221 0.04694 0.04819 0.05414 Eigenvalues --- 0.05534 0.06394 0.06778 0.07088 0.07496 Eigenvalues --- 0.07615 0.08559 0.09380 0.11738 0.12676 Eigenvalues --- 0.15084 0.15711 0.15791 0.15948 0.15979 Eigenvalues --- 0.16000 0.16008 0.16014 0.16050 0.16131 Eigenvalues --- 0.16208 0.16513 0.18801 0.21177 0.22047 Eigenvalues --- 0.22661 0.22992 0.23173 0.23650 0.23750 Eigenvalues --- 0.23831 0.24278 0.24773 0.24884 0.24973 Eigenvalues --- 0.25066 0.25393 0.25825 0.25917 0.26411 Eigenvalues --- 0.27675 0.28793 0.32206 0.33820 0.34285 Eigenvalues --- 0.34396 0.34821 0.35000 0.35237 0.35335 Eigenvalues --- 0.35369 0.35404 0.35449 0.35589 0.35838 Eigenvalues --- 0.35883 0.36065 0.36254 0.36824 0.40235 Eigenvalues --- 0.40531 0.41107 0.41549 0.42029 0.42503 Eigenvalues --- 0.43273 0.44238 0.45026 0.45707 0.46069 Eigenvalues --- 0.46655 0.46685 0.46933 0.47631 0.48936 Eigenvalues --- 0.49749 0.50850 0.51660 0.52466 0.52643 Eigenvalues --- 0.54200 0.54284 0.54921 0.55817 0.57204 Eigenvalues --- 0.60369 0.66779 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.74667519D-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= 8.48027389D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 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1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 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0.00005 0.00005 0.06450 D82 -3.07667 0.00000 0.00000 0.00005 0.00005 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.795418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198779 5.352531 7.722977 2 9 0 -0.353016 7.413168 1.487247 3 9 0 2.966464 10.152439 4.811433 4 8 0 2.742688 5.923941 5.048033 5 1 0 1.796861 5.734407 4.989637 6 7 0 5.148900 6.094974 1.614910 7 7 0 4.904318 8.154303 2.517146 8 7 0 4.749819 7.200355 3.460388 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115158 9.158091 15.936222 11 6 0 5.141989 7.441102 1.432343 12 6 0 4.893849 5.982654 2.904679 13 6 0 4.426359 7.547102 4.820150 14 6 0 2.929922 7.315456 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391232 3.246302 17 6 0 0.432559 8.101840 2.334548 18 6 0 0.407867 9.498271 2.323064 19 6 0 1.253135 10.183149 3.174626 20 6 0 2.054955 9.486350 4.035990 21 6 0 2.579145 7.838789 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759240 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061508 6.428832 12.130133 27 6 0 0.705981 6.897849 13.384430 28 6 0 0.550902 8.274386 13.592692 29 6 0 0.755637 9.173219 12.537140 30 6 0 1.110411 8.693788 11.287467 31 6 0 0.183580 8.762083 14.885459 32 1 0 5.323334 7.910842 0.475005 33 1 0 4.805650 5.068005 3.472757 34 1 0 1.178596 6.308537 3.205818 35 1 0 -0.319253 9.997041 1.682650 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599208 4.618043 9.947929 38 1 0 1.181578 5.359944 11.990859 39 1 0 0.549158 6.204890 14.203642 40 1 0 0.635231 10.238392 12.701895 41 1 0 1.270316 9.380668 10.464044 42 1 0 4.681291 8.595157 4.962325 43 1 0 5.015466 6.929210 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045723 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947764 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823703 5.659065 5.607478 4.195884 4.770216 7 N 6.501580 5.408284 3.607157 4.006563 4.650312 8 N 5.300182 5.475171 3.704117 2.859795 3.634222 9 N 2.600468 7.604862 4.749089 4.200896 4.252278 10 N 9.343125 14.555899 11.586460 11.712372 11.627775 11 C 7.252358 5.495350 4.847939 4.596916 5.172720 12 C 5.556659 5.620060 4.973694 3.037253 3.741659 13 C 4.266692 5.828259 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464192 2.521485 16 C 5.019728 2.345564 3.633169 2.789978 2.478393 17 C 6.301857 1.345108 4.093970 4.176474 3.809928 18 C 7.039431 2.371748 3.628544 5.064847 4.817322 19 C 6.701986 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392891 2.691253 22 C 1.769991 6.632858 4.186568 2.862903 2.980108 23 C 1.685351 8.356839 6.605691 4.426671 4.360062 24 C 2.559463 8.496008 6.070922 4.893696 4.867577 25 C 3.989952 9.716634 7.075311 6.352774 6.303237 26 C 4.677053 10.781503 8.429560 7.296398 7.211772 27 C 6.055452 11.955333 9.444491 8.636677 8.544949 28 C 6.760642 12.169657 9.299060 9.129059 9.056294 29 C 6.313199 11.243977 8.095257 8.401959 8.359089 30 C 5.005410 9.991292 6.892867 7.019040 6.992268 31 C 8.184572 13.476631 10.543412 10.553627 10.473623 32 H 8.297042 5.787336 5.420720 5.614276 6.128196 33 H 4.994106 6.004487 5.570110 2.733118 3.434796 34 H 4.728579 2.553337 4.533217 2.447050 1.973294 35 H 8.024807 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091734 2.206358 3.374690 3.655264 37 H 2.418547 9.121789 7.673494 5.198259 5.086255 38 H 4.387433 10.811872 8.814646 7.138487 7.038175 39 H 6.741422 12.805489 10.470917 9.418900 9.309994 40 H 7.148842 11.607189 8.228087 9.035345 9.006341 41 H 4.959978 9.332157 5.951853 6.591663 6.598606 42 H 4.929370 6.230370 2.321320 3.301655 4.062582 43 H 3.917980 6.721336 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562550 14.362254 13.533188 7.600052 0.000000 11 C 1.358469 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796209 14.317635 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339256 3.387242 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633142 12.044134 16 C 4.466331 3.853273 3.562974 5.554154 12.879492 17 C 5.175835 4.475793 4.551805 6.587132 13.653614 18 C 5.878887 4.697019 5.042467 6.827825 13.627448 19 C 5.858572 4.228432 4.604945 6.124832 12.875609 20 C 5.189948 3.492866 3.580417 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814776 2.304412 7.769062 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291816 9.329585 8.367543 2.436251 5.384959 26 C 11.286636 10.495426 9.453220 3.715340 4.829049 27 C 12.605781 11.717618 10.720576 4.856419 3.506366 28 C 13.013788 11.901024 11.020346 5.057156 2.591660 29 C 12.168462 10.892660 10.111040 4.213455 3.508884 30 C 10.799147 9.570962 8.760069 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010036 34 H 4.282512 4.214514 3.689686 5.763112 13.109422 35 H 6.717992 5.601586 6.056179 7.743470 14.279699 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177192 8.868226 7.660475 3.341391 7.707836 38 H 11.132845 10.555495 9.428065 4.074914 5.627907 39 H 13.403204 12.623067 11.578170 5.820033 3.487771 40 H 12.667373 11.238222 10.562431 4.851951 3.491562 41 H 10.205213 8.824009 8.118615 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978242 3.228778 2.077004 4.574820 11.838735 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341056 3.969519 3.594573 2.565990 1.398191 17 C 4.840380 4.971831 4.736706 3.836324 2.398410 18 C 5.238057 5.729037 5.117692 4.364875 2.800600 19 C 5.067303 5.565233 4.441378 3.859027 2.422322 20 C 4.526787 4.649201 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831143 5.520470 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635648 4.726993 5.827998 24 C 9.022444 7.606578 5.685373 4.788728 5.745951 25 C 10.386092 9.031818 7.004752 6.157928 7.020546 26 C 11.494248 9.999746 8.124568 7.291089 8.226966 27 C 12.760316 11.322588 9.360002 8.550768 9.422818 28 C 13.024843 11.762094 9.617983 8.834739 9.577038 29 C 12.064694 10.958504 8.698874 7.932127 8.569139 30 C 10.721302 9.588315 7.357757 6.558978 7.239128 31 C 14.398512 13.170078 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368100 4.164566 34 H 4.487361 3.741656 3.832503 2.795765 2.180895 35 H 6.034952 6.692166 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897710 2.194042 2.665968 37 H 9.645526 7.894568 6.547235 5.672515 6.789790 38 H 11.467273 9.835009 8.168925 7.337270 8.364294 39 H 13.628221 12.107531 10.241296 9.438122 10.353628 40 H 12.455461 11.499242 9.150825 8.426985 8.943109 41 H 10.016157 9.045468 6.721318 5.948175 6.505888 42 H 3.742307 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767484 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969520 4.258900 2.988591 22 C 4.475057 5.641384 6.060764 5.465135 4.278794 23 C 6.407979 7.592691 8.190930 7.761131 6.643897 24 C 6.518126 7.594731 7.960632 7.363569 6.287379 25 C 7.821833 8.807588 9.052852 8.396687 7.400255 26 C 8.936857 9.957309 10.296956 9.712504 8.709219 27 C 10.162064 11.118643 11.366832 10.739305 9.793538 28 C 10.404182 11.260088 11.336792 10.614735 9.749952 29 C 9.470544 10.263777 10.225163 9.429960 8.605570 30 C 8.146455 8.998035 9.027806 8.249652 7.355558 31 C 11.763464 12.570731 12.585946 11.845125 11.033475 32 H 4.996508 5.235844 5.486079 5.386822 5.083812 33 H 4.296610 5.442756 6.347405 6.234897 5.235010 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840361 3.892216 2.682864 37 H 7.263816 8.453489 9.130963 8.773130 7.671971 38 H 8.977400 10.065951 10.544698 10.049597 9.003886 39 H 11.040482 12.020291 12.329414 11.745694 10.789650 40 H 9.890992 10.587153 10.407670 9.547445 8.813574 41 H 7.487245 8.271998 8.187381 7.333477 6.476627 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810328 9.856893 10.014250 11.358258 33 H 4.651907 5.283628 6.628007 7.230449 8.675840 34 H 3.870696 4.582678 6.217574 6.558856 7.926766 35 H 6.001079 7.048107 9.122705 8.859005 9.887618 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108005 5.916494 7.110851 43 H 2.776041 3.502006 5.234145 5.407105 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747703 13.963595 12.959651 11.630609 33 H 9.529984 10.881032 11.436644 10.743297 9.373942 34 H 8.925894 10.206605 10.589888 9.770306 8.426573 35 H 11.126029 12.148570 12.065397 10.938649 9.797700 36 H 6.254016 7.325304 7.312780 6.220072 4.921225 37 H 2.886189 4.219586 5.268025 5.307094 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317047 9.466561 9.573204 8.551184 7.264181 43 H 7.733749 8.983255 9.337799 8.524620 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855330 4.163681 0.000000 34 H 11.975975 5.215704 3.842616 0.000000 35 H 13.269971 6.135912 7.332429 4.262471 0.000000 36 H 8.629827 6.780746 5.429463 4.509846 5.818839 37 H 6.599717 10.698034 7.239585 6.963530 10.046340 38 H 4.577036 12.501045 9.261597 8.836108 11.402384 39 H 2.671658 14.634839 11.600091 11.016309 13.111437 40 H 2.674216 13.300099 11.371116 10.291477 11.063139 41 H 4.594840 10.879717 8.942916 7.882148 8.945364 42 H 10.896139 4.584381 3.830807 4.536830 6.142230 43 H 10.712056 5.131587 2.761811 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661735 2.451590 0.000000 40 H 6.543073 6.332606 4.960174 4.304857 0.000000 41 H 4.110382 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492049 10.401434 8.886606 43 H 3.318041 6.064236 7.698134 9.807343 9.053713 41 42 43 41 H 0.000000 42 H 6.520789 0.000000 43 H 6.682335 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659591011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000045 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1919 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2168 1837. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000000824 0.000000090 0.000000326 2 9 -0.000001343 -0.000001472 0.000000673 3 9 -0.000001294 -0.000000058 -0.000000505 4 8 -0.000000091 -0.000000154 0.000000105 5 1 0.000000124 -0.000000344 0.000000345 6 7 -0.000001139 0.000000098 -0.000000605 7 7 -0.000001234 0.000000249 -0.000000814 8 7 -0.000000934 0.000000252 -0.000000724 9 7 0.000000448 0.000000191 -0.000000009 10 7 0.000001904 0.000000591 0.000000419 11 6 -0.000001347 0.000000155 -0.000000689 12 6 -0.000000383 0.000000203 -0.000000474 13 6 -0.000000623 0.000000320 -0.000000588 14 6 -0.000000378 0.000000103 -0.000000165 15 6 -0.000000886 -0.000000498 0.000000002 16 6 -0.000000867 -0.000000726 0.000000286 17 6 -0.000001394 -0.000001171 0.000000366 18 6 -0.000001784 -0.000001065 0.000000267 19 6 -0.000001700 -0.000000792 -0.000000079 20 6 -0.000001279 -0.000000416 -0.000000393 21 6 -0.000000177 0.000000014 -0.000000203 22 6 0.000000303 0.000000124 0.000000137 23 6 0.000001295 0.000000242 0.000000321 24 6 0.000000943 0.000000203 0.000000291 25 6 0.000001159 0.000000333 0.000000270 26 6 0.000001714 0.000000366 0.000000394 27 6 0.000001875 0.000000460 0.000000539 28 6 0.000001557 0.000000432 0.000000337 29 6 0.000001024 0.000000414 0.000000158 30 6 0.000000856 0.000000260 0.000000106 31 6 0.000001784 0.000000502 0.000000321 32 1 -0.000001794 0.000000029 -0.000000859 33 1 -0.000000178 0.000000300 -0.000000329 34 1 -0.000000612 -0.000000778 0.000000466 35 1 -0.000002060 -0.000001451 0.000000319 36 1 -0.000000464 0.000000102 -0.000000297 37 1 0.000001658 0.000000247 0.000000532 38 1 0.000001957 0.000000435 0.000000586 39 1 0.000002314 0.000000540 0.000000598 40 1 0.000000769 0.000000340 0.000000037 41 1 0.000000421 0.000000231 -0.000000002 42 1 -0.000000797 0.000000450 -0.000000811 43 1 -0.000000169 0.000000650 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000026 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 24 115 DE= 4.55D-13 DEPred=-4.80D-12 R=-9.48D-02 Trust test=-9.48D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00098 0.00269 0.00355 0.00427 0.00647 Eigenvalues --- 0.01153 0.01510 0.01539 0.01708 0.01798 Eigenvalues --- 0.01822 0.01840 0.01953 0.02071 0.02075 Eigenvalues --- 0.02080 0.02121 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02199 0.02211 0.02218 0.02280 Eigenvalues --- 0.02415 0.02459 0.02489 0.02517 0.02624 Eigenvalues --- 0.02677 0.04209 0.04650 0.04820 0.05352 Eigenvalues --- 0.05534 0.06386 0.06773 0.07139 0.07503 Eigenvalues --- 0.07590 0.08558 0.09390 0.11744 0.12686 Eigenvalues --- 0.15098 0.15713 0.15805 0.15949 0.15973 Eigenvalues --- 0.16000 0.16008 0.16016 0.16045 0.16127 Eigenvalues --- 0.16212 0.16503 0.18754 0.21189 0.22047 Eigenvalues --- 0.22662 0.22998 0.23176 0.23641 0.23733 Eigenvalues --- 0.23834 0.24266 0.24784 0.24885 0.24966 Eigenvalues --- 0.25051 0.25411 0.25819 0.25908 0.26426 Eigenvalues --- 0.27695 0.28776 0.32236 0.33754 0.34277 Eigenvalues --- 0.34395 0.34826 0.35001 0.35236 0.35335 Eigenvalues --- 0.35370 0.35408 0.35449 0.35587 0.35837 Eigenvalues --- 0.35879 0.36068 0.36183 0.36820 0.40196 Eigenvalues --- 0.40523 0.41113 0.41542 0.42039 0.42504 Eigenvalues --- 0.43282 0.44205 0.45017 0.45710 0.46026 Eigenvalues --- 0.46664 0.46685 0.46936 0.47629 0.48929 Eigenvalues --- 0.49751 0.50850 0.51659 0.52467 0.52569 Eigenvalues --- 0.54208 0.54275 0.54881 0.55823 0.57209 Eigenvalues --- 0.60387 0.66703 1.26947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.04949499D-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= 9.80046390D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003552 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11196 A7 2.25440 -0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13548 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86641 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00001 0.00001 1.30230 D8 0.00243 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0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00005 -0.00005 -3.08792 D80 0.05419 -0.00000 0.00000 -0.00005 -0.00005 0.05414 D81 0.06450 -0.00000 0.00000 -0.00005 -0.00005 0.06445 D82 -3.07662 -0.00000 0.00000 -0.00005 -0.00005 -3.07667 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.133055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352529 7.722981 2 9 0 -0.353031 7.413138 1.487273 3 9 0 2.966458 10.152436 4.811428 4 8 0 2.742711 5.923938 5.048039 5 1 0 1.796886 5.734397 4.989640 6 7 0 5.148894 6.094995 1.614896 7 7 0 4.904318 8.154320 2.517140 8 7 0 4.749822 7.200369 3.460379 9 7 0 1.889754 7.722704 8.747285 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141983 7.441124 1.432334 12 6 0 4.893851 5.982670 2.904666 13 6 0 4.426367 7.547112 4.820143 14 6 0 2.929935 7.315455 5.138505 15 6 0 2.021645 8.094492 4.130974 16 6 0 1.198406 7.391216 3.246316 17 6 0 0.432546 8.101817 2.334567 18 6 0 0.407847 9.498248 2.323079 19 6 0 1.253119 10.183133 3.174632 20 6 0 2.054948 9.486340 4.035992 21 6 0 2.579159 7.838788 6.473705 22 6 0 2.214461 7.117884 7.595912 23 6 0 1.759253 5.500522 9.343261 24 6 0 1.640894 6.844517 9.726370 25 6 0 1.266476 7.318413 11.067498 26 6 0 1.061446 6.428829 12.130118 27 6 0 0.705915 6.897849 13.384412 28 6 0 0.550895 8.274391 13.592687 29 6 0 0.755691 9.173226 12.537149 30 6 0 1.110468 8.693792 11.287478 31 6 0 0.183568 8.762090 14.885452 32 1 0 5.323322 7.910866 0.474996 33 1 0 4.805654 5.068019 3.472742 34 1 0 1.178598 6.308520 3.205836 35 1 0 -0.319280 9.997013 1.682668 36 1 0 2.596138 8.916409 6.601155 37 1 0 1.599225 4.618041 9.947931 38 1 0 1.181467 5.359937 11.990835 39 1 0 0.549043 6.204887 14.203613 40 1 0 0.635329 10.238403 12.701913 41 1 0 1.270421 9.380675 10.464066 42 1 0 4.681292 8.595169 4.962318 43 1 0 5.015484 6.929225 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045708 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788847 4.947766 4.241020 0.000000 5 H 2.788998 4.439244 4.573700 0.966396 0.000000 6 N 6.823711 5.659060 5.607466 4.195884 4.770208 7 N 6.501588 5.408298 3.607149 4.006569 4.650314 8 N 5.300190 5.475174 3.704108 2.859797 3.634219 9 N 2.600468 7.604846 4.749091 4.200895 4.252280 10 N 9.343126 14.555869 11.586458 11.712371 11.627776 11 C 7.252366 5.495360 4.847928 4.596921 5.172719 12 C 5.556667 5.620054 4.973684 3.037252 3.741651 13 C 4.266700 5.828260 2.986490 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521483 16 C 5.019717 2.345564 3.633169 2.789979 2.478388 17 C 6.301844 1.345108 4.093970 4.176476 3.809923 18 C 7.039420 2.371749 3.628544 5.064848 4.817318 19 C 6.701979 3.619360 2.369721 4.885620 4.835410 20 C 5.541027 4.073389 1.369612 3.766692 3.879835 21 C 2.808353 5.800295 2.875089 2.392890 2.691257 22 C 1.769991 6.632847 4.186569 2.862902 2.980110 23 C 1.685351 8.356817 6.605692 4.426670 4.360061 24 C 2.559463 8.495986 6.070923 4.893695 4.867578 25 C 3.989952 9.716609 7.075312 6.352773 6.303238 26 C 4.677055 10.781454 8.429564 7.296397 7.211763 27 C 6.055453 11.955284 9.444493 8.636675 8.544942 28 C 6.760644 12.169629 9.299060 9.129058 9.056295 29 C 6.313200 11.243973 8.095253 8.401958 8.359098 30 C 5.005411 9.991292 6.892863 7.019039 6.992278 31 C 8.184573 13.476602 10.543410 10.553625 10.473624 32 H 8.297049 5.787350 5.420709 5.614282 6.128196 33 H 4.994115 6.004473 5.570101 2.733111 3.434782 34 H 4.728565 2.553336 4.533218 2.447052 1.973285 35 H 8.024794 2.591471 4.539754 6.106672 5.795180 36 H 3.757341 6.091733 2.206360 3.374690 3.655268 37 H 2.418546 9.121766 7.673495 5.198257 5.086253 38 H 4.387435 10.811805 8.814654 7.138487 7.038159 39 H 6.741424 12.805425 10.470921 9.418899 9.309982 40 H 7.148843 11.607201 8.228080 9.035344 9.006355 41 H 4.959978 9.332181 5.951846 6.591662 6.598624 42 H 4.929377 6.230373 2.321316 3.301655 4.062581 43 H 3.917993 6.721337 3.881371 2.526370 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934594 6.033589 0.000000 10 N 15.562555 14.362255 13.533193 7.600051 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796213 14.317643 13 C 3.592256 2.429189 1.440074 4.678427 12.115605 14 C 4.339253 3.387246 2.478173 3.777714 11.369192 15 C 4.484230 3.304215 2.948237 4.633136 12.044124 16 C 4.466327 3.853285 3.562976 5.554142 12.879474 17 C 5.175828 4.475805 4.551806 6.587119 13.653590 18 C 5.878876 4.697025 5.042464 6.827812 13.627423 19 C 5.858559 4.228431 4.604939 6.124825 12.875592 20 C 5.189935 3.492863 3.580410 5.033288 12.100927 21 C 5.766487 4.600036 3.768221 2.378638 9.926684 22 C 6.740159 5.839815 4.851545 1.340486 8.896646 23 C 8.459946 7.970571 6.814784 2.304412 7.769064 24 C 8.869265 8.021129 7.003907 1.338563 6.855551 25 C 10.291822 9.329590 8.367550 2.436251 5.384959 26 C 11.286654 10.495442 9.453240 3.715342 4.829049 27 C 12.605798 11.717632 10.720594 4.856420 3.506366 28 C 13.013794 11.901027 11.020352 5.057156 2.591660 29 C 12.168457 10.892651 10.111034 4.213453 3.508884 30 C 10.799142 9.570953 8.760062 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121893 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585638 14.010047 34 H 4.282515 4.214531 3.689692 5.763099 13.109403 35 H 6.717980 5.601592 6.056176 7.743456 14.279670 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177201 8.868233 7.660484 3.341391 7.707841 38 H 11.132874 10.555524 9.428098 4.074918 5.627906 39 H 13.403227 12.623088 11.578195 5.820034 3.487771 40 H 12.667361 11.238205 10.562416 4.851948 3.491562 41 H 10.205197 8.823989 8.118595 2.465720 5.649231 42 H 4.204135 2.494590 2.050849 4.783290 11.989552 43 H 3.978244 3.228776 2.077004 4.574831 11.838749 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259343 1.547362 0.000000 15 C 4.176848 3.770038 2.560716 1.564291 0.000000 16 C 4.341062 3.969513 3.594575 2.565990 1.398191 17 C 4.840386 4.971824 4.736707 3.836324 2.398409 18 C 5.238056 5.729028 5.117691 4.364875 2.800600 19 C 5.067295 5.565222 4.441376 3.859027 2.422322 20 C 4.526779 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831146 5.520473 3.575144 2.567058 3.605099 23 C 8.819953 7.177303 5.635657 4.726992 5.827990 24 C 9.022450 7.606586 5.685381 4.788728 5.745944 25 C 10.386097 9.031827 7.004760 6.157928 7.020538 26 C 11.494264 9.999767 8.124591 7.291091 8.226951 27 C 12.760330 11.322608 9.360022 8.550769 9.422803 28 C 13.024846 11.762102 9.617990 8.834737 9.577029 29 C 12.064687 10.958501 8.698867 7.932124 8.569136 30 C 10.721294 9.588311 7.357749 6.558974 7.239126 31 C 14.398514 13.170086 10.990357 10.229284 10.930828 32 H 1.081683 3.131402 4.451645 5.275522 4.929601 33 H 3.147699 1.080313 2.846972 3.368094 4.164554 34 H 4.487374 3.741655 3.832506 2.795766 2.180895 35 H 6.034951 6.692156 6.194104 5.448941 3.885063 36 H 5.947647 5.248841 2.897708 2.194042 2.665968 37 H 9.645534 7.894578 6.547244 5.672514 6.789782 38 H 11.467300 9.835042 8.168961 7.337276 8.364275 39 H 13.628241 12.107558 10.241324 9.438125 10.353609 40 H 12.455445 11.499231 9.150809 8.426979 8.943110 41 H 10.016139 9.045452 6.721295 5.948170 6.505894 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767488 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988591 22 C 4.475048 5.641374 6.060755 5.465130 4.278792 23 C 6.407964 7.592673 8.190914 7.761122 6.643891 24 C 6.518111 7.594713 7.960616 7.363559 6.287374 25 C 7.821817 8.807568 9.052833 8.396675 7.400249 26 C 8.936827 9.957270 10.296919 9.712480 8.709208 27 C 10.162035 11.118604 11.366794 10.739280 9.793526 28 C 10.404165 11.260065 11.336770 10.614720 9.749945 29 C 9.470540 10.263773 10.225158 9.429957 8.605567 30 C 8.146454 8.998035 9.027805 8.249652 7.355557 31 C 11.763446 12.570707 12.585922 11.845109 11.033467 32 H 4.996517 5.235853 5.486081 5.386816 5.083805 33 H 4.296597 5.442742 6.347390 6.234883 5.234997 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892217 2.682866 37 H 7.263800 8.453470 9.130946 8.773119 7.671965 38 H 8.977359 10.065898 10.544648 10.049567 9.003871 39 H 11.040444 12.020240 12.329365 11.745663 10.789634 40 H 9.890997 10.587161 10.407678 9.547450 8.813575 41 H 7.487258 8.272017 8.187400 7.333491 6.476634 42 H 4.065054 5.019992 5.103280 4.179692 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177794 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216522 4.263923 2.793300 29 C 6.470789 5.546915 4.969589 3.755921 2.420972 30 C 5.104948 4.162925 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620913 5.693593 4.222992 32 H 6.596979 7.810331 9.856900 10.014254 11.358261 33 H 4.651905 5.283631 6.628018 7.230458 8.675851 34 H 3.870693 4.582668 6.217557 6.558840 7.926749 35 H 6.001076 7.048097 9.122687 8.858987 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942136 38 H 6.207815 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951776 6.188905 5.915341 4.624226 3.405289 41 H 4.473610 3.773293 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108013 5.916502 7.110858 43 H 2.776044 3.502015 5.234162 5.407121 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498075 13.747715 13.963596 12.959643 11.630600 33 H 9.530008 10.881055 11.436655 10.743296 9.373939 34 H 8.925862 10.206574 10.589869 9.770302 8.426571 35 H 11.125985 12.148525 12.065371 10.938644 9.797700 36 H 6.254020 7.325306 7.312778 6.220067 4.921219 37 H 2.886191 4.219589 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874470 3.395563 2.146079 1.084159 42 H 8.317071 9.466583 9.573210 8.551173 7.264170 43 H 7.733786 8.983289 9.337813 8.524615 7.199303 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855340 4.163681 0.000000 34 H 11.975956 5.215720 3.842606 0.000000 35 H 13.269943 6.135914 7.332414 4.262470 0.000000 36 H 8.629825 6.780742 5.429459 4.509844 5.818838 37 H 6.599722 10.698042 7.239596 6.963512 10.046321 38 H 4.577035 12.501070 9.261634 8.836064 11.402324 39 H 2.671658 14.634857 11.600121 11.016269 13.111379 40 H 2.674216 13.300082 11.371107 10.291482 11.063150 41 H 4.594840 10.879699 8.942901 7.882161 8.945388 42 H 10.896145 4.584378 3.830808 4.536834 6.142230 43 H 10.712070 5.131586 2.761817 4.514552 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213230 0.000000 39 H 8.327084 4.661737 2.451589 0.000000 40 H 6.543064 6.332612 4.960174 4.304857 0.000000 41 H 4.110371 4.801790 4.301775 4.958853 2.479314 42 H 2.671488 7.083292 8.492088 10.401465 8.886583 43 H 3.318041 6.064251 7.698190 9.807388 9.053695 41 42 43 41 H 0.000000 42 H 6.520759 0.000000 43 H 6.682307 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663724110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2500 1704. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2461 1694. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000879 0.000000163 0.000000320 2 9 -0.000001409 -0.000001470 0.000000674 3 9 -0.000001305 -0.000000103 -0.000000656 4 8 0.000000108 -0.000000062 -0.000000013 5 1 -0.000000098 -0.000000386 0.000000373 6 7 -0.000000721 0.000000167 -0.000000609 7 7 -0.000001442 0.000000069 -0.000000836 8 7 -0.000000596 0.000000240 -0.000000503 9 7 0.000000470 0.000000126 0.000000023 10 7 0.000001951 0.000000560 0.000000336 11 6 -0.000001455 0.000000130 -0.000000862 12 6 -0.000000858 0.000000341 -0.000000475 13 6 -0.000000512 0.000000377 -0.000000515 14 6 -0.000000396 0.000000014 -0.000000216 15 6 -0.000000766 -0.000000515 0.000000095 16 6 -0.000000969 -0.000000772 0.000000219 17 6 -0.000001297 -0.000001049 0.000000400 18 6 -0.000001685 -0.000001251 0.000000127 19 6 -0.000001778 -0.000000717 -0.000000138 20 6 -0.000001322 -0.000000344 -0.000000054 21 6 -0.000000217 0.000000082 -0.000000175 22 6 0.000000313 0.000000149 0.000000062 23 6 0.000001206 0.000000211 0.000000385 24 6 0.000000921 0.000000233 0.000000327 25 6 0.000001192 0.000000321 0.000000247 26 6 0.000001717 0.000000435 0.000000445 27 6 0.000001920 0.000000517 0.000000445 28 6 0.000001585 0.000000426 0.000000271 29 6 0.000001010 0.000000325 0.000000186 30 6 0.000000823 0.000000257 0.000000108 31 6 0.000001700 0.000000564 0.000000465 32 1 -0.000001767 0.000000020 -0.000000911 33 1 -0.000000186 0.000000282 -0.000000352 34 1 -0.000000616 -0.000000815 0.000000424 35 1 -0.000002109 -0.000001414 0.000000340 36 1 -0.000000471 0.000000075 -0.000000287 37 1 0.000001652 0.000000245 0.000000584 38 1 0.000002000 0.000000378 0.000000536 39 1 0.000002319 0.000000523 0.000000636 40 1 0.000000747 0.000000363 0.000000046 41 1 0.000000413 0.000000236 -0.000000023 42 1 -0.000000767 0.000000475 -0.000000790 43 1 -0.000000187 0.000000595 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000817 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 0.000000037 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 24 116 DE= 2.50D-11 DEPred=-7.13D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00262 0.00378 0.00431 0.00649 Eigenvalues --- 0.01154 0.01513 0.01538 0.01705 0.01793 Eigenvalues --- 0.01802 0.01840 0.01958 0.02071 0.02074 Eigenvalues --- 0.02080 0.02119 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02197 0.02211 0.02218 0.02279 Eigenvalues --- 0.02409 0.02458 0.02483 0.02515 0.02620 Eigenvalues --- 0.02674 0.04230 0.04697 0.04824 0.05430 Eigenvalues --- 0.05537 0.06392 0.06781 0.07066 0.07491 Eigenvalues --- 0.07616 0.08558 0.09384 0.11737 0.12669 Eigenvalues --- 0.15043 0.15723 0.15804 0.15947 0.15981 Eigenvalues --- 0.16000 0.16008 0.16015 0.16051 0.16131 Eigenvalues --- 0.16214 0.16522 0.18796 0.21127 0.22047 Eigenvalues --- 0.22662 0.22993 0.23170 0.23656 0.23774 Eigenvalues --- 0.23831 0.24291 0.24771 0.24889 0.24975 Eigenvalues --- 0.25071 0.25390 0.25827 0.25920 0.26414 Eigenvalues --- 0.27684 0.28806 0.32227 0.33835 0.34325 Eigenvalues --- 0.34401 0.34827 0.35001 0.35239 0.35334 Eigenvalues --- 0.35369 0.35404 0.35449 0.35591 0.35837 Eigenvalues --- 0.35885 0.36064 0.36306 0.36827 0.40212 Eigenvalues --- 0.40561 0.41144 0.41527 0.42035 0.42503 Eigenvalues --- 0.43295 0.44257 0.45044 0.45707 0.46083 Eigenvalues --- 0.46655 0.46684 0.46935 0.47634 0.48962 Eigenvalues --- 0.49733 0.50848 0.51651 0.52466 0.52748 Eigenvalues --- 0.54182 0.54294 0.54901 0.55824 0.57210 Eigenvalues --- 0.60379 0.66908 1.26958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.86750549D-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= 9.71120912D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004479 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11196 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D4 3.13548 0.00000 0.00000 -0.00001 -0.00001 3.13547 D5 -2.86641 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00001 -0.00001 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33311 D22 -2.41200 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00001 -0.00001 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00001 -0.00001 2.85621 D25 0.77732 -0.00000 0.00000 -0.00001 -0.00001 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 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0.00007 0.06451 D82 -3.07667 0.00000 0.00000 0.00007 0.00007 -3.07661 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.129448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198775 5.352531 7.722977 2 9 0 -0.353012 7.413174 1.487240 3 9 0 2.966465 10.152440 4.811434 4 8 0 2.742681 5.923942 5.048032 5 1 0 1.796854 5.734409 4.989637 6 7 0 5.148899 6.094970 1.614913 7 7 0 4.904320 8.154299 2.517149 8 7 0 4.749818 7.200352 3.460390 9 7 0 1.889742 7.722706 8.747284 10 7 0 -0.115153 9.158089 15.936225 11 6 0 5.141992 7.441098 1.432346 12 6 0 4.893845 5.982651 2.904681 13 6 0 4.426356 7.547100 4.820151 14 6 0 2.929918 7.315456 5.138502 15 6 0 2.021643 8.094504 4.130966 16 6 0 1.198409 7.391236 3.246298 17 6 0 0.432563 8.101844 2.334543 18 6 0 0.407874 9.498276 2.323058 19 6 0 1.253141 10.183152 3.174621 20 6 0 2.054957 9.486352 4.035989 21 6 0 2.579141 7.838790 6.473703 22 6 0 2.214443 7.117886 7.595909 23 6 0 1.759237 5.500523 9.343259 24 6 0 1.640886 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067501 26 6 0 1.061524 6.428832 12.130137 27 6 0 0.705998 6.897849 13.384435 28 6 0 0.550905 8.274385 13.592694 29 6 0 0.755623 9.173217 12.537139 30 6 0 1.110396 8.693787 11.287465 31 6 0 0.183584 8.762081 14.885461 32 1 0 5.323339 7.910838 0.475008 33 1 0 4.805643 5.068001 3.472759 34 1 0 1.178595 6.308540 3.205814 35 1 0 -0.319242 9.997048 1.682640 36 1 0 2.596125 8.916411 6.601153 37 1 0 1.599204 4.618044 9.947929 38 1 0 1.181607 5.359945 11.990866 39 1 0 0.549187 6.204890 14.203650 40 1 0 0.635206 10.238389 12.701891 41 1 0 1.270290 9.380667 10.464039 42 1 0 4.681289 8.595154 4.962327 43 1 0 5.015462 6.929207 5.502413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045728 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947764 4.241020 0.000000 5 H 2.789000 4.439252 4.573701 0.966396 0.000000 6 N 6.823701 5.659062 5.607480 4.195884 4.770217 7 N 6.501579 5.408282 3.607159 4.006563 4.650313 8 N 5.300180 5.475170 3.704118 2.859795 3.634223 9 N 2.600469 7.604866 4.749089 4.200895 4.252278 10 N 9.343124 14.555908 11.586461 11.712372 11.627775 11 C 7.252357 5.495349 4.847941 4.596917 5.172722 12 C 5.556656 5.620057 4.973695 3.037253 3.741660 13 C 4.266690 5.828258 2.986495 2.349751 3.198258 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522425 3.618353 2.364493 2.464193 2.521486 16 C 5.019731 2.345564 3.633170 2.789978 2.478395 17 C 6.301861 1.345108 4.093970 4.176474 3.809930 18 C 7.039436 2.371748 3.628544 5.064847 4.817323 19 C 6.701989 3.619359 2.369721 4.885619 4.835413 20 C 5.541032 4.073389 1.369612 3.766691 3.879837 21 C 2.808353 5.800300 2.875088 2.392890 2.691253 22 C 1.769992 6.632862 4.186568 2.862903 2.980108 23 C 1.685351 8.356845 6.605691 4.426671 4.360063 24 C 2.559463 8.496014 6.070921 4.893696 4.867577 25 C 3.989952 9.716641 7.075312 6.352774 6.303237 26 C 4.677053 10.781517 8.429559 7.296398 7.211774 27 C 6.055451 11.955346 9.444491 8.636676 8.544951 28 C 6.760642 12.169666 9.299061 9.129058 9.056294 29 C 6.313199 11.243980 8.095258 8.401958 8.359088 30 C 5.005410 9.991293 6.892868 7.019039 6.992266 31 C 8.184571 13.476640 10.543412 10.553626 10.473623 32 H 8.297041 5.787334 5.420722 5.614276 6.128198 33 H 4.994103 6.004485 5.570111 2.733117 3.434796 34 H 4.728582 2.553337 4.533217 2.447050 1.973296 35 H 8.024812 2.591471 4.539754 6.106671 5.795185 36 H 3.757341 6.091735 2.206357 3.374690 3.655264 37 H 2.418547 9.121796 7.673495 5.198259 5.086256 38 H 4.387433 10.811890 8.814645 7.138486 7.038179 39 H 6.741422 12.805506 10.470916 9.418900 9.309998 40 H 7.148842 11.607188 8.228090 9.035345 9.006338 41 H 4.959978 9.332152 5.951856 6.591663 6.598602 42 H 4.929368 6.230369 2.321321 3.301655 4.062582 43 H 3.917976 6.721335 3.881375 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934590 6.033584 0.000000 10 N 15.562548 14.362253 13.533186 7.600053 0.000000 11 C 1.358469 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796208 14.317633 13 C 3.592256 2.429190 1.440074 4.678421 12.115597 14 C 4.339256 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948239 4.633144 12.044138 16 C 4.466329 3.853272 3.562973 5.554157 12.879498 17 C 5.175833 4.475792 4.551803 6.587137 13.653623 18 C 5.878884 4.697017 5.042465 6.827830 13.627458 19 C 5.858571 4.228431 4.604944 6.124836 12.875617 20 C 5.189948 3.492866 3.580417 5.033294 12.100940 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839811 4.851540 1.340486 8.896647 23 C 8.459935 7.970562 6.814773 2.304412 7.769062 24 C 8.869256 8.021122 7.003897 1.338563 6.855551 25 C 10.291814 9.329584 8.367541 2.436251 5.384959 26 C 11.286631 10.495422 9.453215 3.715340 4.829049 27 C 12.605777 11.717614 10.720571 4.856419 3.506366 28 C 13.013786 11.901023 11.020345 5.057156 2.591660 29 C 12.168463 10.892662 10.111041 4.213455 3.508884 30 C 10.799149 9.570964 8.760071 2.828939 4.829960 31 C 14.417881 13.252544 12.402489 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585632 14.010033 34 H 4.282510 4.214513 3.689684 5.763115 13.109427 35 H 6.717988 5.601583 6.056176 7.743476 14.279712 36 H 6.272143 4.752649 4.177038 2.555344 9.723837 37 H 9.177189 8.868224 7.660473 3.341390 7.707834 38 H 11.132838 10.555488 9.428056 4.074914 5.627907 39 H 13.403198 12.623062 11.578163 5.820033 3.487771 40 H 12.667376 11.238227 10.562435 4.851952 3.491562 41 H 10.205217 8.824014 8.118620 2.465726 5.649231 42 H 4.204136 2.494593 2.050850 4.783283 11.989545 43 H 3.978242 3.228778 2.077004 4.574817 11.838731 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547363 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341055 3.969517 3.594572 2.565990 1.398191 17 C 4.840379 4.971829 4.736705 3.836324 2.398409 18 C 5.238055 5.729035 5.117691 4.364875 2.800600 19 C 5.067301 5.565232 4.441377 3.859027 2.422322 20 C 4.526787 4.649201 3.162142 2.587253 1.395483 21 C 5.669360 4.641231 2.496301 1.476375 2.421695 22 C 6.831143 5.520468 3.575138 2.567058 3.605105 23 C 8.819944 7.177291 5.635645 4.726992 5.828001 24 C 9.022443 7.606576 5.685371 4.788728 5.745953 25 C 10.386091 9.031816 7.004750 6.157928 7.020549 26 C 11.494244 9.999740 8.124562 7.291088 8.226970 27 C 12.760313 11.322583 9.359996 8.550767 9.422823 28 C 13.024842 11.762091 9.617981 8.834739 9.577042 29 C 12.064696 10.958505 8.698875 7.932128 8.569141 30 C 10.721304 9.588316 7.357759 6.558978 7.239129 31 C 14.398511 13.170076 10.990349 10.229286 10.930842 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147698 1.080313 2.846972 3.368100 4.164565 34 H 4.487359 3.741653 3.832501 2.795764 2.180895 35 H 6.034948 6.692163 6.194104 5.448941 3.885063 36 H 5.947651 5.248845 2.897711 2.194042 2.665968 37 H 9.645524 7.894565 6.547233 5.672515 6.789793 38 H 11.467266 9.835001 8.168916 7.337269 8.364300 39 H 13.628215 12.107524 10.241289 9.438121 10.353633 40 H 12.455465 11.499245 9.150829 8.426986 8.943110 41 H 10.016161 9.045472 6.721324 5.948177 6.505887 42 H 3.742307 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767485 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432476 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538767 4.670080 4.969522 4.258902 2.988591 22 C 4.475060 5.641387 6.060768 5.465138 4.278796 23 C 6.407984 7.592697 8.190936 7.761136 6.643899 24 C 6.518130 7.594736 7.960639 7.363574 6.287382 25 C 7.821838 8.807595 9.052860 8.396693 7.400258 26 C 8.936865 9.957321 10.296968 9.712513 8.709224 27 C 10.162072 11.118655 11.366845 10.739314 9.793542 28 C 10.404188 11.260095 11.336801 10.614742 9.749956 29 C 9.470546 10.263780 10.225167 9.429964 8.605572 30 C 8.146456 8.998037 9.027809 8.249655 7.355560 31 C 11.763470 12.570739 12.585956 11.845133 11.033479 32 H 4.996507 5.235842 5.486077 5.386821 5.083813 33 H 4.296608 5.442754 6.347402 6.234895 5.235009 34 H 1.083633 2.128760 3.398189 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941424 4.852678 4.840362 3.892218 2.682865 37 H 7.263821 8.453495 9.130969 8.773134 7.671973 38 H 8.977411 10.065966 10.544713 10.049608 9.003891 39 H 11.040492 12.020305 12.329429 11.745705 10.789655 40 H 9.890992 10.587152 10.407671 9.547448 8.813575 41 H 7.487242 8.271994 8.187379 7.333477 6.476628 42 H 4.065050 5.019989 5.103278 4.179693 2.924032 43 H 4.457961 5.693281 6.159405 5.491978 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415088 6.329793 5.216519 4.263923 2.793300 29 C 6.470794 5.546918 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477545 1.401569 31 C 8.794820 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856891 10.014249 11.358257 33 H 4.651907 5.283626 6.628003 7.230446 8.675838 34 H 3.870697 4.582680 6.217578 6.558860 7.926770 35 H 6.001082 7.048111 9.122713 8.859013 9.887628 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487081 1.081669 2.237860 2.942132 38 H 6.207807 4.844869 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915338 4.624227 3.405289 41 H 4.473619 3.773298 4.068259 2.667122 2.148737 42 H 2.697289 3.899154 6.108002 5.916492 7.110848 43 H 2.776040 3.502003 5.234141 5.407101 6.721353 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498058 13.747700 13.963594 12.959654 11.630611 33 H 9.529978 10.881026 11.436642 10.743297 9.373942 34 H 8.925902 10.206613 10.589892 9.770307 8.426573 35 H 11.126045 12.148586 12.065409 10.938655 9.797704 36 H 6.254016 7.325304 7.312781 6.220074 4.921226 37 H 2.886189 4.219585 5.268023 5.307093 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317040 9.466556 9.573202 8.551186 7.264184 43 H 7.733740 8.983247 9.337795 8.524621 7.199313 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855327 4.163681 0.000000 34 H 11.975979 5.215703 3.842613 0.000000 35 H 13.269983 6.135908 7.332426 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509846 5.818841 37 H 6.599716 10.698033 7.239581 6.963535 10.046349 38 H 4.577036 12.501039 9.261588 8.836119 11.402403 39 H 2.671658 14.634834 11.600083 11.016319 13.111457 40 H 2.674216 13.300103 11.371118 10.291476 11.063141 41 H 4.594840 10.879722 8.942919 7.882145 8.945362 42 H 10.896138 4.584381 3.830807 4.536829 6.142228 43 H 10.712052 5.131587 2.761812 4.514548 7.243022 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610470 2.213232 0.000000 39 H 8.327079 4.661735 2.451590 0.000000 40 H 6.543075 6.332604 4.960174 4.304857 0.000000 41 H 4.110385 4.801784 4.301775 4.958854 2.479314 42 H 2.671492 7.083282 8.492038 10.401426 8.886611 43 H 3.318041 6.064232 7.698120 9.807332 9.053718 41 42 43 41 H 0.000000 42 H 6.520796 0.000000 43 H 6.682343 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5658496862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000062 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3200 998. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000797 0.000000110 0.000000372 2 9 -0.000001334 -0.000001488 0.000000633 3 9 -0.000001326 -0.000000108 -0.000000522 4 8 -0.000000065 -0.000000160 0.000000088 5 1 0.000000122 -0.000000326 0.000000345 6 7 -0.000001180 0.000000098 -0.000000671 7 7 -0.000001220 0.000000242 -0.000000842 8 7 -0.000000936 0.000000218 -0.000000807 9 7 0.000000471 0.000000206 -0.000000062 10 7 0.000001909 0.000000591 0.000000418 11 6 -0.000001335 0.000000212 -0.000000662 12 6 -0.000000342 0.000000223 -0.000000368 13 6 -0.000000712 0.000000276 -0.000000544 14 6 -0.000000444 0.000000215 -0.000000186 15 6 -0.000000821 -0.000000637 0.000000088 16 6 -0.000000844 -0.000000662 0.000000266 17 6 -0.000001407 -0.000001122 0.000000391 18 6 -0.000001768 -0.000001093 0.000000284 19 6 -0.000001734 -0.000000813 -0.000000082 20 6 -0.000001216 -0.000000350 -0.000000398 21 6 -0.000000154 -0.000000029 -0.000000319 22 6 0.000000295 0.000000118 0.000000227 23 6 0.000001335 0.000000243 0.000000231 24 6 0.000000904 0.000000188 0.000000412 25 6 0.000001157 0.000000385 0.000000241 26 6 0.000001726 0.000000357 0.000000336 27 6 0.000001852 0.000000527 0.000000590 28 6 0.000001575 0.000000386 0.000000298 29 6 0.000001012 0.000000428 0.000000216 30 6 0.000000882 0.000000176 0.000000055 31 6 0.000001767 0.000000514 0.000000350 32 1 -0.000001792 0.000000023 -0.000000871 33 1 -0.000000183 0.000000292 -0.000000307 34 1 -0.000000636 -0.000000780 0.000000485 35 1 -0.000002076 -0.000001462 0.000000326 36 1 -0.000000474 0.000000127 -0.000000283 37 1 0.000001655 0.000000231 0.000000527 38 1 0.000001950 0.000000429 0.000000586 39 1 0.000002312 0.000000542 0.000000595 40 1 0.000000772 0.000000334 0.000000038 41 1 0.000000425 0.000000240 -0.000000009 42 1 -0.000000772 0.000000457 -0.000000822 43 1 -0.000000147 0.000000643 -0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000040 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 24 117 DE= -2.09D-11 DEPred=-1.13D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00115 0.00274 0.00350 0.00427 0.00653 Eigenvalues --- 0.01153 0.01514 0.01539 0.01707 0.01798 Eigenvalues --- 0.01817 0.01840 0.01950 0.02070 0.02074 Eigenvalues --- 0.02079 0.02121 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02199 0.02211 0.02218 0.02281 Eigenvalues --- 0.02418 0.02463 0.02494 0.02518 0.02623 Eigenvalues --- 0.02680 0.04215 0.04663 0.04823 0.05350 Eigenvalues --- 0.05537 0.06380 0.06772 0.07158 0.07518 Eigenvalues --- 0.07583 0.08558 0.09392 0.11716 0.12688 Eigenvalues --- 0.15106 0.15721 0.15815 0.15947 0.15975 Eigenvalues --- 0.16000 0.16008 0.16017 0.16047 0.16127 Eigenvalues --- 0.16212 0.16506 0.18746 0.21141 0.22047 Eigenvalues --- 0.22661 0.23000 0.23175 0.23655 0.23748 Eigenvalues --- 0.23837 0.24281 0.24783 0.24889 0.24969 Eigenvalues --- 0.25053 0.25418 0.25829 0.25909 0.26445 Eigenvalues --- 0.27710 0.28798 0.32251 0.33754 0.34288 Eigenvalues --- 0.34394 0.34827 0.35002 0.35236 0.35335 Eigenvalues --- 0.35370 0.35410 0.35449 0.35589 0.35837 Eigenvalues --- 0.35879 0.36071 0.36207 0.36826 0.40262 Eigenvalues --- 0.40511 0.41147 0.41563 0.42045 0.42505 Eigenvalues --- 0.43300 0.44248 0.45047 0.45711 0.46039 Eigenvalues --- 0.46674 0.46685 0.46947 0.47645 0.48949 Eigenvalues --- 0.49751 0.50845 0.51655 0.52468 0.52705 Eigenvalues --- 0.54212 0.54300 0.54874 0.55826 0.57205 Eigenvalues --- 0.60401 0.66702 1.26965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.35737070D-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= 1.15276752D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004145 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00001 0.00001 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86641 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 -0.00000 0.00000 0.00001 0.00001 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 0.00001 0.00001 1.78222 D21 -0.33311 0.00000 0.00000 0.00001 0.00001 -0.33311 D22 -2.41201 0.00000 0.00000 0.00001 0.00001 -2.41200 D23 -1.31165 -0.00000 0.00000 0.00001 0.00001 -1.31164 D24 2.85621 -0.00000 0.00000 0.00001 0.00001 2.85622 D25 0.77732 0.00000 0.00000 0.00001 0.00001 0.77732 D26 0.00928 -0.00000 0.00000 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D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03484 -0.00000 0.00000 -0.00001 -0.00001 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19520 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07522 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05920 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10805 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03884 D69 3.05640 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00482 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00006 -0.00006 -3.08792 D80 0.05421 -0.00000 0.00000 -0.00006 -0.00006 0.05415 D81 0.06451 -0.00000 0.00000 -0.00006 -0.00006 0.06445 D82 -3.07661 -0.00000 0.00000 -0.00006 -0.00006 -3.07667 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00001 0.00001 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.185724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198795 5.352529 7.722981 2 9 0 -0.353028 7.413141 1.487269 3 9 0 2.966457 10.152437 4.811429 4 8 0 2.742708 5.923938 5.048039 5 1 0 1.796883 5.734398 4.989639 6 7 0 5.148894 6.094993 1.614898 7 7 0 4.904318 8.154319 2.517141 8 7 0 4.749822 7.200368 3.460380 9 7 0 1.889753 7.722704 8.747285 10 7 0 -0.115171 9.158099 15.936214 11 6 0 5.141984 7.441122 1.432335 12 6 0 4.893850 5.982669 2.904667 13 6 0 4.426366 7.547112 4.820144 14 6 0 2.929933 7.315455 5.138505 15 6 0 2.021645 8.094493 4.130973 16 6 0 1.198407 7.391217 3.246314 17 6 0 0.432548 8.101818 2.334564 18 6 0 0.407850 9.498250 2.323076 19 6 0 1.253120 10.183134 3.174630 20 6 0 2.054948 9.486341 4.035991 21 6 0 2.579157 7.838788 6.473705 22 6 0 2.214460 7.117884 7.595912 23 6 0 1.759251 5.500522 9.343261 24 6 0 1.640893 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061452 6.428829 12.130119 27 6 0 0.705922 6.897849 13.384414 28 6 0 0.550896 8.274391 13.592688 29 6 0 0.755686 9.173225 12.537149 30 6 0 1.110463 8.693792 11.287477 31 6 0 0.183570 8.762089 14.885453 32 1 0 5.323324 7.910865 0.474998 33 1 0 4.805653 5.068018 3.472743 34 1 0 1.178599 6.308521 3.205833 35 1 0 -0.319276 9.997015 1.682665 36 1 0 2.596137 8.916409 6.601155 37 1 0 1.599222 4.618041 9.947931 38 1 0 1.181477 5.359938 11.990837 39 1 0 0.549054 6.204888 14.203616 40 1 0 0.635321 10.238402 12.701912 41 1 0 1.270411 9.380674 10.464064 42 1 0 4.681291 8.595168 4.962319 43 1 0 5.015482 6.929224 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788847 4.947766 4.241020 0.000000 5 H 2.788998 4.439245 4.573700 0.966396 0.000000 6 N 6.823710 5.659058 5.607467 4.195884 4.770208 7 N 6.501588 5.408296 3.607150 4.006569 4.650314 8 N 5.300190 5.475172 3.704110 2.859797 3.634219 9 N 2.600468 7.604849 4.749090 4.200895 4.252280 10 N 9.343126 14.555875 11.586457 11.712371 11.627776 11 C 7.252365 5.495357 4.847929 4.596921 5.172719 12 C 5.556667 5.620052 4.973685 3.037252 3.741651 13 C 4.266699 5.828260 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521483 16 C 5.019718 2.345564 3.633169 2.789979 2.478388 17 C 6.301846 1.345108 4.093970 4.176475 3.809923 18 C 7.039422 2.371748 3.628544 5.064848 4.817318 19 C 6.701980 3.619359 2.369721 4.885620 4.835410 20 C 5.541027 4.073389 1.369611 3.766692 3.879835 21 C 2.808353 5.800296 2.875089 2.392890 2.691257 22 C 1.769991 6.632849 4.186568 2.862902 2.980110 23 C 1.685351 8.356820 6.605692 4.426670 4.360061 24 C 2.559463 8.495990 6.070922 4.893695 4.867578 25 C 3.989952 9.716613 7.075312 6.352773 6.303238 26 C 4.677055 10.781460 8.429563 7.296397 7.211764 27 C 6.055453 11.955290 9.444493 8.636675 8.544943 28 C 6.760644 12.169634 9.299059 9.129058 9.056295 29 C 6.313200 11.243976 8.095252 8.401958 8.359098 30 C 5.005410 9.991294 6.892863 7.019039 6.992277 31 C 8.184573 13.476607 10.543410 10.553625 10.473625 32 H 8.297049 5.787347 5.420710 5.614281 6.128196 33 H 4.994114 6.004473 5.570102 2.733111 3.434782 34 H 4.728567 2.553336 4.533218 2.447052 1.973286 35 H 8.024796 2.591471 4.539754 6.106672 5.795180 36 H 3.757341 6.091734 2.206359 3.374690 3.655268 37 H 2.418546 9.121769 7.673495 5.198257 5.086254 38 H 4.387435 10.811813 8.814653 7.138487 7.038161 39 H 6.741424 12.805433 10.470920 9.418899 9.309984 40 H 7.148843 11.607202 8.228080 9.035344 9.006354 41 H 4.959978 9.332181 5.951846 6.591662 6.598623 42 H 4.929376 6.230372 2.321316 3.301655 4.062581 43 H 3.917992 6.721337 3.881372 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934593 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600051 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317642 13 C 3.592255 2.429189 1.440074 4.678426 12.115604 14 C 4.339253 3.387246 2.478173 3.777714 11.369192 15 C 4.484230 3.304215 2.948237 4.633137 12.044126 16 C 4.466325 3.853283 3.562975 5.554144 12.879477 17 C 5.175827 4.475803 4.551805 6.587121 13.653594 18 C 5.878875 4.697024 5.042464 6.827815 13.627427 19 C 5.858559 4.228431 4.604939 6.124826 12.875595 20 C 5.189936 3.492863 3.580411 5.033288 12.100928 21 C 5.766487 4.600036 3.768221 2.378638 9.926685 22 C 6.740158 5.839815 4.851544 1.340486 8.896646 23 C 8.459945 7.970571 6.814784 2.304412 7.769064 24 C 8.869264 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329590 8.367549 2.436251 5.384959 26 C 11.286652 10.495441 9.453238 3.715342 4.829049 27 C 12.605796 11.717631 10.720592 4.856420 3.506366 28 C 13.013793 11.901026 11.020352 5.057156 2.591660 29 C 12.168457 10.892652 10.111034 4.213453 3.508884 30 C 10.799142 9.570954 8.760062 2.828936 4.829961 31 C 14.417887 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121893 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010045 34 H 4.282512 4.214528 3.689691 5.763102 13.109407 35 H 6.717980 5.601590 6.056175 7.743459 14.279675 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177200 8.868233 7.660483 3.341391 7.707840 38 H 11.132871 10.555521 9.428094 4.074917 5.627906 39 H 13.403225 12.623086 11.578193 5.820034 3.487771 40 H 12.667361 11.238206 10.562417 4.851948 3.491562 41 H 10.205198 8.823990 8.118597 2.465721 5.649231 42 H 4.204135 2.494590 2.050849 4.783289 11.989551 43 H 3.978244 3.228776 2.077004 4.574829 11.838747 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259343 1.547362 0.000000 15 C 4.176847 3.770038 2.560716 1.564291 0.000000 16 C 4.341061 3.969512 3.594574 2.565990 1.398191 17 C 4.840384 4.971823 4.736707 3.836324 2.398409 18 C 5.238055 5.729027 5.117691 4.364875 2.800600 19 C 5.067296 5.565222 4.441376 3.859027 2.422322 20 C 4.526780 4.649190 3.162140 2.587253 1.395483 21 C 5.669359 4.641229 2.496301 1.476375 2.421694 22 C 6.831146 5.520473 3.575143 2.567058 3.605099 23 C 8.819952 7.177302 5.635656 4.726992 5.827991 24 C 9.022449 7.606585 5.685380 4.788728 5.745945 25 C 10.386096 9.031826 7.004759 6.157927 7.020539 26 C 11.494262 9.999765 8.124588 7.291091 8.226953 27 C 12.760329 11.322606 9.360020 8.550769 9.422805 28 C 13.024845 11.762101 9.617989 8.834737 9.577030 29 C 12.064687 10.958501 8.698867 7.932124 8.569137 30 C 10.721295 9.588311 7.357750 6.558974 7.239127 31 C 14.398514 13.170085 10.990356 10.229284 10.930830 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368094 4.164555 34 H 4.487371 3.741653 3.832505 2.795766 2.180895 35 H 6.034949 6.692155 6.194104 5.448941 3.885063 36 H 5.947647 5.248841 2.897708 2.194042 2.665968 37 H 9.645533 7.894577 6.547243 5.672514 6.789783 38 H 11.467297 9.835039 8.168958 7.337275 8.364278 39 H 13.628239 12.107555 10.241321 9.438125 10.353612 40 H 12.455446 11.499231 9.150810 8.426980 8.943111 41 H 10.016140 9.045453 6.721297 5.948170 6.505894 42 H 3.742305 3.332306 1.087945 2.176227 2.831172 43 H 4.104081 2.767487 1.092849 2.152002 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969518 4.258900 2.988591 22 C 4.475050 5.641375 6.060757 5.465131 4.278792 23 C 6.407966 7.592675 8.190916 7.761123 6.643892 24 C 6.518113 7.594716 7.960619 7.363560 6.287375 25 C 7.821820 8.807571 9.052836 8.396676 7.400250 26 C 8.936831 9.957275 10.296923 9.712483 8.709209 27 C 10.162038 11.118609 11.366799 10.739283 9.793527 28 C 10.404168 11.260068 11.336773 10.614723 9.749946 29 C 9.470542 10.263775 10.225160 9.429958 8.605568 30 C 8.146455 8.998036 9.027807 8.249653 7.355558 31 C 11.763449 12.570711 12.585926 11.845112 11.033468 32 H 4.996515 5.235851 5.486080 5.386816 5.083806 33 H 4.296597 5.442742 6.347390 6.234884 5.234998 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941423 4.852677 4.840361 3.892218 2.682866 37 H 7.263802 8.453472 9.130948 8.773121 7.671966 38 H 8.977364 10.065904 10.544654 10.049570 9.003873 39 H 11.040448 12.020246 12.329371 11.745666 10.789636 40 H 9.890998 10.587162 10.407679 9.547451 8.813575 41 H 7.487258 8.272017 8.187400 7.333491 6.476633 42 H 4.065053 5.019991 5.103279 4.179692 2.924030 43 H 4.457963 5.693282 6.159406 5.491978 4.177794 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019149 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470789 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810331 9.856899 10.014254 11.358261 33 H 4.651905 5.283630 6.628016 7.230457 8.675849 34 H 3.870694 4.582670 6.217559 6.558842 7.926752 35 H 6.001077 7.048099 9.122689 8.858990 9.887600 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652631 3.404389 40 H 6.951777 6.188905 5.915341 4.624226 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899159 6.108012 5.916501 7.110857 43 H 2.776043 3.502014 5.234160 5.407119 6.721370 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959643 11.630601 33 H 9.530005 10.881052 11.436654 10.743295 9.373939 34 H 8.925866 10.206579 10.589873 9.770304 8.426573 35 H 11.125991 12.148531 12.065375 10.938647 9.797702 36 H 6.254019 7.325306 7.312778 6.220067 4.921219 37 H 2.886191 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874470 3.395563 2.146079 1.084159 42 H 8.317068 9.466581 9.573209 8.551174 7.264170 43 H 7.733782 8.983285 9.337812 8.524615 7.199303 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855339 4.163681 0.000000 34 H 11.975959 5.215717 3.842604 0.000000 35 H 13.269948 6.135912 7.332413 4.262471 0.000000 36 H 8.629825 6.780742 5.429459 4.509845 5.818839 37 H 6.599721 10.698041 7.239595 6.963515 10.046324 38 H 4.577035 12.501067 9.261630 8.836069 11.402331 39 H 2.671658 14.634855 11.600118 11.016274 13.111386 40 H 2.674216 13.300083 11.371107 10.291483 11.063152 41 H 4.594840 10.879701 8.942902 7.882162 8.945388 42 H 10.896144 4.584379 3.830808 4.536833 6.142229 43 H 10.712069 5.131586 2.761816 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801789 4.301775 4.958853 2.479314 42 H 2.671488 7.083292 8.492084 10.401462 8.886585 43 H 3.318040 6.064250 7.698185 9.807384 9.053696 41 42 43 41 H 0.000000 42 H 6.520761 0.000000 43 H 6.682309 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663403189 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000058 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2907 2719. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000869 0.000000136 0.000000331 2 9 -0.000001401 -0.000001470 0.000000680 3 9 -0.000001297 -0.000000095 -0.000000632 4 8 0.000000052 -0.000000132 -0.000000013 5 1 -0.000000051 -0.000000381 0.000000377 6 7 -0.000000745 0.000000138 -0.000000602 7 7 -0.000001435 0.000000071 -0.000000844 8 7 -0.000000627 0.000000231 -0.000000492 9 7 0.000000472 0.000000113 -0.000000009 10 7 0.000001944 0.000000568 0.000000360 11 6 -0.000001440 0.000000158 -0.000000857 12 6 -0.000000827 0.000000335 -0.000000501 13 6 -0.000000515 0.000000369 -0.000000506 14 6 -0.000000361 0.000000093 -0.000000225 15 6 -0.000000763 -0.000000535 0.000000130 16 6 -0.000000974 -0.000000755 0.000000205 17 6 -0.000001312 -0.000001106 0.000000370 18 6 -0.000001698 -0.000001222 0.000000141 19 6 -0.000001729 -0.000000685 -0.000000087 20 6 -0.000001353 -0.000000347 -0.000000139 21 6 -0.000000234 0.000000065 -0.000000161 22 6 0.000000314 0.000000192 0.000000081 23 6 0.000001218 0.000000233 0.000000366 24 6 0.000000921 0.000000215 0.000000333 25 6 0.000001188 0.000000313 0.000000254 26 6 0.000001722 0.000000417 0.000000438 27 6 0.000001917 0.000000507 0.000000463 28 6 0.000001581 0.000000434 0.000000284 29 6 0.000001009 0.000000343 0.000000179 30 6 0.000000818 0.000000269 0.000000117 31 6 0.000001715 0.000000545 0.000000416 32 1 -0.000001770 0.000000019 -0.000000909 33 1 -0.000000186 0.000000297 -0.000000348 34 1 -0.000000613 -0.000000815 0.000000442 35 1 -0.000002114 -0.000001420 0.000000333 36 1 -0.000000469 0.000000071 -0.000000295 37 1 0.000001653 0.000000249 0.000000577 38 1 0.000001998 0.000000393 0.000000543 39 1 0.000002322 0.000000525 0.000000628 40 1 0.000000749 0.000000354 0.000000041 41 1 0.000000411 0.000000234 -0.000000019 42 1 -0.000000763 0.000000467 -0.000000790 43 1 -0.000000199 0.000000609 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000035 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 24 118 DE= 4.55D-13 DEPred=-1.19D-11 R=-3.84D-02 Trust test=-3.84D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00262 0.00380 0.00432 0.00648 Eigenvalues --- 0.01152 0.01513 0.01539 0.01704 0.01796 Eigenvalues --- 0.01808 0.01840 0.01958 0.02070 0.02074 Eigenvalues --- 0.02079 0.02118 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02279 Eigenvalues --- 0.02412 0.02459 0.02487 0.02515 0.02621 Eigenvalues --- 0.02679 0.04246 0.04708 0.04832 0.05455 Eigenvalues --- 0.05543 0.06369 0.06782 0.07076 0.07489 Eigenvalues --- 0.07620 0.08558 0.09390 0.11719 0.12668 Eigenvalues --- 0.15031 0.15719 0.15813 0.15945 0.15982 Eigenvalues --- 0.16000 0.16008 0.16016 0.16051 0.16131 Eigenvalues --- 0.16213 0.16526 0.18800 0.21083 0.22047 Eigenvalues --- 0.22663 0.22995 0.23174 0.23659 0.23783 Eigenvalues --- 0.23831 0.24299 0.24782 0.24888 0.24977 Eigenvalues --- 0.25075 0.25399 0.25831 0.25921 0.26431 Eigenvalues --- 0.27695 0.28812 0.32240 0.33848 0.34334 Eigenvalues --- 0.34401 0.34829 0.35001 0.35239 0.35334 Eigenvalues --- 0.35369 0.35404 0.35449 0.35591 0.35837 Eigenvalues --- 0.35887 0.36070 0.36324 0.36829 0.40196 Eigenvalues --- 0.40577 0.41162 0.41534 0.42038 0.42503 Eigenvalues --- 0.43296 0.44256 0.45066 0.45707 0.46097 Eigenvalues --- 0.46655 0.46684 0.46941 0.47636 0.48975 Eigenvalues --- 0.49735 0.50849 0.51654 0.52466 0.52818 Eigenvalues --- 0.54168 0.54298 0.54878 0.55828 0.57208 Eigenvalues --- 0.60370 0.66946 1.26959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.80140986D-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= 1.15593037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003769 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 -0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 -0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 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2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86641 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00001 -0.00001 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78222 -0.00000 0.00000 -0.00001 -0.00001 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00001 -0.00001 -0.33311 D22 -2.41200 -0.00000 0.00000 -0.00001 -0.00001 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00001 -0.00001 2.85621 D25 0.77732 -0.00000 0.00000 -0.00001 -0.00001 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00061 D42 -1.08220 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10805 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03884 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08792 0.00000 0.00000 0.00005 0.00005 -3.08786 D80 0.05415 0.00000 0.00000 0.00005 0.00005 0.05420 D81 0.06445 0.00000 0.00000 0.00006 0.00006 0.06451 D82 -3.07667 0.00000 0.00000 0.00005 0.00005 -3.07661 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.669903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198777 5.352531 7.722977 2 9 0 -0.353013 7.413171 1.487242 3 9 0 2.966464 10.152439 4.811434 4 8 0 2.742683 5.923941 5.048033 5 1 0 1.796856 5.734408 4.989637 6 7 0 5.148898 6.094972 1.614912 7 7 0 4.904321 8.154301 2.517148 8 7 0 4.749818 7.200354 3.460389 9 7 0 1.889743 7.722706 8.747284 10 7 0 -0.115155 9.158089 15.936224 11 6 0 5.141991 7.441101 1.432345 12 6 0 4.893845 5.982652 2.904680 13 6 0 4.426356 7.547101 4.820151 14 6 0 2.929919 7.315456 5.138502 15 6 0 2.021643 8.094503 4.130966 16 6 0 1.198408 7.391234 3.246299 17 6 0 0.432561 8.101842 2.334544 18 6 0 0.407872 9.498274 2.323059 19 6 0 1.253140 10.183151 3.174622 20 6 0 2.054956 9.486351 4.035988 21 6 0 2.579142 7.838790 6.473703 22 6 0 2.214445 7.117886 7.595909 23 6 0 1.759239 5.500523 9.343259 24 6 0 1.640887 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061518 6.428832 12.130136 27 6 0 0.705991 6.897849 13.384433 28 6 0 0.550904 8.274386 13.592693 29 6 0 0.755629 9.173218 12.537140 30 6 0 1.110402 8.693787 11.287466 31 6 0 0.183582 8.762081 14.885461 32 1 0 5.323339 7.910840 0.475008 33 1 0 4.805642 5.068003 3.472757 34 1 0 1.178595 6.308538 3.205816 35 1 0 -0.319245 9.997045 1.682642 36 1 0 2.596125 8.916411 6.601153 37 1 0 1.599207 4.618044 9.947930 38 1 0 1.181595 5.359944 11.990864 39 1 0 0.549175 6.204890 14.203647 40 1 0 0.635216 10.238390 12.701893 41 1 0 1.270301 9.380667 10.464042 42 1 0 4.681289 8.595156 4.962326 43 1 0 5.015463 6.929209 5.502412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947764 4.241020 0.000000 5 H 2.789000 4.439251 4.573701 0.966396 0.000000 6 N 6.823701 5.659061 5.607478 4.195884 4.770216 7 N 6.501580 5.408285 3.607158 4.006564 4.650314 8 N 5.300180 5.475170 3.704117 2.859795 3.634223 9 N 2.600469 7.604865 4.749090 4.200895 4.252278 10 N 9.343125 14.555905 11.586461 11.712372 11.627775 11 C 7.252357 5.495350 4.847939 4.596917 5.172722 12 C 5.556657 5.620056 4.973694 3.037253 3.741658 13 C 4.266691 5.828258 2.986495 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522425 3.618353 2.364493 2.464193 2.521486 16 C 5.019730 2.345564 3.633170 2.789978 2.478394 17 C 6.301860 1.345108 4.093970 4.176474 3.809929 18 C 7.039435 2.371748 3.628544 5.064847 4.817323 19 C 6.701989 3.619359 2.369721 4.885619 4.835413 20 C 5.541032 4.073389 1.369612 3.766691 3.879837 21 C 2.808353 5.800299 2.875088 2.392890 2.691253 22 C 1.769992 6.632861 4.186568 2.862903 2.980108 23 C 1.685351 8.356843 6.605691 4.426671 4.360062 24 C 2.559463 8.496012 6.070922 4.893695 4.867577 25 C 3.989952 9.716639 7.075312 6.352773 6.303237 26 C 4.677053 10.781512 8.429560 7.296397 7.211773 27 C 6.055452 11.955341 9.444491 8.636676 8.544950 28 C 6.760642 12.169663 9.299061 9.129058 9.056294 29 C 6.313199 11.243980 8.095258 8.401958 8.359089 30 C 5.005410 9.991293 6.892868 7.019039 6.992267 31 C 8.184572 13.476637 10.543413 10.553626 10.473623 32 H 8.297041 5.787336 5.420721 5.614277 6.128198 33 H 4.994103 6.004482 5.570110 2.733116 3.434794 34 H 4.728580 2.553337 4.533217 2.447050 1.973294 35 H 8.024811 2.591471 4.539754 6.106671 5.795185 36 H 3.757341 6.091734 2.206358 3.374690 3.655264 37 H 2.418547 9.121794 7.673495 5.198259 5.086256 38 H 4.387433 10.811883 8.814646 7.138486 7.038178 39 H 6.741422 12.805500 10.470917 9.418900 9.309996 40 H 7.148842 11.607189 8.228089 9.035345 9.006340 41 H 4.959978 9.332155 5.951855 6.591662 6.598604 42 H 4.929369 6.230369 2.321320 3.301655 4.062582 43 H 3.917977 6.721335 3.881374 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033584 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358469 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346237 6.796208 14.317633 13 C 3.592256 2.429190 1.440074 4.678421 12.115597 14 C 4.339255 3.387244 2.478173 3.777714 11.369194 15 C 4.484236 3.304212 2.948239 4.633144 12.044137 16 C 4.466328 3.853274 3.562973 5.554156 12.879496 17 C 5.175831 4.475794 4.551803 6.587135 13.653620 18 C 5.878882 4.697019 5.042464 6.827829 13.627455 19 C 5.858569 4.228431 4.604943 6.124836 12.875615 20 C 5.189946 3.492866 3.580416 5.033294 12.100940 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851540 1.340486 8.896646 23 C 8.459936 7.970562 6.814774 2.304412 7.769062 24 C 8.869257 8.021123 7.003898 1.338563 6.855551 25 C 10.291815 9.329585 8.367542 2.436251 5.384959 26 C 11.286633 10.495423 9.453217 3.715340 4.829049 27 C 12.605779 11.717616 10.720573 4.856419 3.506366 28 C 13.013787 11.901023 11.020345 5.057156 2.591660 29 C 12.168462 10.892661 10.111040 4.213455 3.508884 30 C 10.799148 9.570963 8.760070 2.828939 4.829960 31 C 14.417881 13.252544 12.402490 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585632 14.010034 34 H 4.282510 4.214515 3.689685 5.763113 13.109425 35 H 6.717986 5.601584 6.056176 7.743475 14.279709 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177190 8.868224 7.660473 3.341390 7.707835 38 H 11.132841 10.555492 9.428060 4.074914 5.627907 39 H 13.403200 12.623064 11.578166 5.820033 3.487771 40 H 12.667375 11.238225 10.562433 4.851952 3.491562 41 H 10.205215 8.824012 8.118618 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989546 43 H 3.978243 3.228777 2.077004 4.574818 11.838732 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560716 1.564291 0.000000 16 C 4.341056 3.969516 3.594572 2.565990 1.398191 17 C 4.840380 4.971827 4.736705 3.836324 2.398409 18 C 5.238055 5.729033 5.117691 4.364875 2.800600 19 C 5.067301 5.565230 4.441377 3.859027 2.422322 20 C 4.526786 4.649199 3.162142 2.587253 1.395483 21 C 5.669360 4.641230 2.496301 1.476375 2.421695 22 C 6.831143 5.520468 3.575138 2.567058 3.605105 23 C 8.819944 7.177291 5.635646 4.726992 5.828000 24 C 9.022444 7.606576 5.685371 4.788728 5.745953 25 C 10.386091 9.031816 7.004750 6.157928 7.020548 26 C 11.494245 9.999742 8.124565 7.291088 8.226969 27 C 12.760314 11.322585 9.359998 8.550767 9.422821 28 C 13.024842 11.762092 9.617982 8.834739 9.577041 29 C 12.064695 10.958505 8.698874 7.932128 8.569141 30 C 10.721303 9.588316 7.357758 6.558978 7.239129 31 C 14.398511 13.170076 10.990349 10.229286 10.930841 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147698 1.080313 2.846972 3.368098 4.164563 34 H 4.487361 3.741653 3.832502 2.795765 2.180895 35 H 6.034948 6.692161 6.194103 5.448941 3.885063 36 H 5.947651 5.248845 2.897710 2.194042 2.665968 37 H 9.645525 7.894565 6.547233 5.672515 6.789792 38 H 11.467269 9.835004 8.168920 7.337269 8.364298 39 H 13.628218 12.107526 10.241292 9.438122 10.353632 40 H 12.455463 11.499244 9.150827 8.426985 8.943110 41 H 10.016159 9.045470 6.721321 5.948176 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767485 1.092848 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432476 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670079 4.969522 4.258902 2.988592 22 C 4.475059 5.641386 6.060767 5.465138 4.278796 23 C 6.407982 7.592695 8.190935 7.761136 6.643899 24 C 6.518128 7.594735 7.960638 7.363573 6.287382 25 C 7.821836 8.807593 9.052859 8.396692 7.400258 26 C 8.936862 9.957317 10.296965 9.712511 8.709223 27 C 10.162069 11.118651 11.366841 10.739312 9.793542 28 C 10.404186 11.260093 11.336799 10.614741 9.749956 29 C 9.470546 10.263780 10.225167 9.429964 8.605572 30 C 8.146456 8.998037 9.027809 8.249656 7.355560 31 C 11.763468 12.570736 12.585953 11.845131 11.033479 32 H 4.996509 5.235844 5.486078 5.386820 5.083812 33 H 4.296605 5.442751 6.347400 6.234893 5.235007 34 H 1.083633 2.128760 3.398189 3.875455 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381697 36 H 3.941424 4.852678 4.840362 3.892218 2.682865 37 H 7.263819 8.453493 9.130968 8.773134 7.671973 38 H 8.977406 10.065960 10.544708 10.049605 9.003890 39 H 11.040488 12.020300 12.329424 11.745702 10.789654 40 H 9.890992 10.587154 10.407672 9.547449 8.813576 41 H 7.487244 8.271997 8.187381 7.333479 6.476629 42 H 4.065051 5.019989 5.103278 4.179692 2.924031 43 H 4.457961 5.693281 6.159405 5.491978 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216519 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162928 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810329 9.856892 10.014249 11.358257 33 H 4.651906 5.283626 6.628004 7.230446 8.675838 34 H 3.870696 4.582679 6.217576 6.558858 7.926768 35 H 6.001081 7.048111 9.122711 8.859012 9.887626 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058038 4.652630 3.404389 40 H 6.951783 6.188908 5.915339 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697289 3.899155 6.108003 5.916493 7.110849 43 H 2.776041 3.502004 5.234142 5.407102 6.721354 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498059 13.747702 13.963595 12.959653 11.630610 33 H 9.529980 10.881028 11.436642 10.743296 9.373941 34 H 8.925899 10.206610 10.589890 9.770307 8.426573 35 H 11.126040 12.148581 12.065406 10.938655 9.797705 36 H 6.254016 7.325304 7.312781 6.220073 4.921226 37 H 2.886189 4.219585 5.268024 5.307094 4.317982 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317043 9.466558 9.573203 8.551185 7.264183 43 H 7.733743 8.983250 9.337796 8.524620 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855327 4.163681 0.000000 34 H 11.975977 5.215706 3.842611 0.000000 35 H 13.269981 6.135909 7.332423 4.262471 0.000000 36 H 8.629828 6.780747 5.429463 4.509846 5.818840 37 H 6.599716 10.698033 7.239582 6.963533 10.046347 38 H 4.577036 12.501042 9.261592 8.836114 11.402397 39 H 2.671658 14.634836 11.600086 11.016315 13.111451 40 H 2.674216 13.300102 11.371117 10.291476 11.063143 41 H 4.594840 10.879720 8.942917 7.882146 8.945365 42 H 10.896138 4.584380 3.830807 4.536829 6.142228 43 H 10.712054 5.131587 2.761813 4.514548 7.243022 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213232 0.000000 39 H 8.327080 4.661735 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110383 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083282 8.492043 10.401430 8.886609 43 H 3.318042 6.064232 7.698126 9.807336 9.053716 41 42 43 41 H 0.000000 42 H 6.520793 0.000000 43 H 6.682339 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659079685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000052 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2848 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3205 1144. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.49D-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 0.000000820 0.000000130 0.000000363 2 9 -0.000001350 -0.000001485 0.000000637 3 9 -0.000001318 -0.000000106 -0.000000548 4 8 -0.000000016 -0.000000114 0.000000078 5 1 0.000000067 -0.000000341 0.000000347 6 7 -0.000001077 0.000000129 -0.000000675 7 7 -0.000001264 0.000000195 -0.000000833 8 7 -0.000000857 0.000000238 -0.000000762 9 7 0.000000476 0.000000208 -0.000000046 10 7 0.000001920 0.000000583 0.000000396 11 6 -0.000001367 0.000000189 -0.000000702 12 6 -0.000000458 0.000000250 -0.000000366 13 6 -0.000000679 0.000000290 -0.000000544 14 6 -0.000000443 0.000000169 -0.000000205 15 6 -0.000000821 -0.000000631 0.000000076 16 6 -0.000000855 -0.000000677 0.000000270 17 6 -0.000001374 -0.000001079 0.000000409 18 6 -0.000001744 -0.000001123 0.000000260 19 6 -0.000001775 -0.000000822 -0.000000126 20 6 -0.000001229 -0.000000352 -0.000000312 21 6 -0.000000156 -0.000000005 -0.000000314 22 6 0.000000287 0.000000102 0.000000201 23 6 0.000001302 0.000000222 0.000000258 24 6 0.000000907 0.000000195 0.000000403 25 6 0.000001164 0.000000385 0.000000239 26 6 0.000001719 0.000000372 0.000000365 27 6 0.000001860 0.000000544 0.000000566 28 6 0.000001577 0.000000388 0.000000298 29 6 0.000001012 0.000000397 0.000000225 30 6 0.000000876 0.000000188 0.000000058 31 6 0.000001753 0.000000523 0.000000368 32 1 -0.000001786 0.000000022 -0.000000878 33 1 -0.000000184 0.000000281 -0.000000314 34 1 -0.000000635 -0.000000782 0.000000468 35 1 -0.000002076 -0.000001455 0.000000336 36 1 -0.000000473 0.000000122 -0.000000279 37 1 0.000001654 0.000000229 0.000000542 38 1 0.000001959 0.000000412 0.000000572 39 1 0.000002311 0.000000537 0.000000600 40 1 0.000000770 0.000000342 0.000000039 41 1 0.000000426 0.000000240 -0.000000013 42 1 -0.000000772 0.000000460 -0.000000815 43 1 -0.000000147 0.000000629 -0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000032 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 24 119 DE= -5.91D-12 DEPred=-9.67D-12 R= 6.11D-01 Trust test= 6.11D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00129 0.00279 0.00356 0.00427 0.00655 Eigenvalues --- 0.01153 0.01517 0.01541 0.01708 0.01798 Eigenvalues --- 0.01817 0.01840 0.01950 0.02070 0.02074 Eigenvalues --- 0.02079 0.02121 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02199 0.02211 0.02218 0.02281 Eigenvalues --- 0.02418 0.02463 0.02495 0.02517 0.02623 Eigenvalues --- 0.02682 0.04218 0.04691 0.04823 0.05397 Eigenvalues --- 0.05543 0.06373 0.06775 0.07175 0.07537 Eigenvalues --- 0.07592 0.08558 0.09391 0.11724 0.12694 Eigenvalues --- 0.15133 0.15723 0.15818 0.15945 0.15979 Eigenvalues --- 0.16000 0.16008 0.16017 0.16050 0.16127 Eigenvalues --- 0.16207 0.16512 0.18756 0.21126 0.22047 Eigenvalues --- 0.22663 0.22999 0.23174 0.23665 0.23763 Eigenvalues --- 0.23834 0.24292 0.24787 0.24889 0.24973 Eigenvalues --- 0.25056 0.25417 0.25829 0.25912 0.26452 Eigenvalues --- 0.27713 0.28816 0.32252 0.33774 0.34292 Eigenvalues --- 0.34394 0.34829 0.35002 0.35236 0.35335 Eigenvalues --- 0.35369 0.35411 0.35449 0.35592 0.35837 Eigenvalues --- 0.35881 0.36070 0.36242 0.36830 0.40283 Eigenvalues --- 0.40524 0.41158 0.41586 0.42046 0.42505 Eigenvalues --- 0.43308 0.44286 0.45075 0.45712 0.46065 Eigenvalues --- 0.46681 0.46684 0.46951 0.47668 0.48965 Eigenvalues --- 0.49745 0.50849 0.51650 0.52469 0.52824 Eigenvalues --- 0.54231 0.54324 0.54868 0.55829 0.57203 Eigenvalues --- 0.60397 0.66772 1.26981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.51429686D-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= 1.28526044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003124 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72134 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00001 0.00001 1.30230 D8 0.00243 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D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07522 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05920 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10805 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00004 -0.00004 -3.08791 D80 0.05420 -0.00000 0.00000 -0.00004 -0.00004 0.05416 D81 0.06451 -0.00000 0.00000 -0.00005 -0.00005 0.06446 D82 -3.07661 -0.00000 0.00000 -0.00004 -0.00004 -3.07666 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-7.394618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198792 5.352530 7.722980 2 9 0 -0.353026 7.413147 1.487265 3 9 0 2.966459 10.152437 4.811430 4 8 0 2.742704 5.923939 5.048037 5 1 0 1.796879 5.734400 4.989639 6 7 0 5.148896 6.094989 1.614900 7 7 0 4.904317 8.154315 2.517142 8 7 0 4.749822 7.200366 3.460382 9 7 0 1.889751 7.722705 8.747284 10 7 0 -0.115168 9.158097 15.936216 11 6 0 5.141984 7.441118 1.432336 12 6 0 4.893851 5.982666 2.904670 13 6 0 4.426365 7.547109 4.820145 14 6 0 2.929931 7.315455 5.138504 15 6 0 2.021645 8.094494 4.130972 16 6 0 1.198407 7.391220 3.246312 17 6 0 0.432550 8.101823 2.334561 18 6 0 0.407853 9.498255 2.323075 19 6 0 1.253122 10.183137 3.174631 20 6 0 2.054950 9.486343 4.035992 21 6 0 2.579155 7.838788 6.473705 22 6 0 2.214457 7.117884 7.595911 23 6 0 1.759248 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061463 6.428830 12.130122 27 6 0 0.705934 6.897849 13.384417 28 6 0 0.550897 8.274390 13.592688 29 6 0 0.755676 9.173224 12.537147 30 6 0 1.110452 8.693791 11.287475 31 6 0 0.183572 8.762088 14.885454 32 1 0 5.323324 7.910859 0.474999 33 1 0 4.805655 5.068015 3.472747 34 1 0 1.178598 6.308525 3.205830 35 1 0 -0.319273 9.997021 1.682664 36 1 0 2.596135 8.916409 6.601155 37 1 0 1.599219 4.618042 9.947930 38 1 0 1.181497 5.359939 11.990841 39 1 0 0.549075 6.204888 14.203621 40 1 0 0.635303 10.238400 12.701908 41 1 0 1.270392 9.380673 10.464060 42 1 0 4.681292 8.595166 4.962320 43 1 0 5.015479 6.929221 5.502403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045712 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823709 5.659061 5.607470 4.195884 4.770210 7 N 6.501586 5.408292 3.607151 4.006567 4.650313 8 N 5.300188 5.475173 3.704111 2.859796 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252279 10 N 9.343126 14.555879 11.586458 11.712372 11.627776 11 C 7.252364 5.495355 4.847931 4.596919 5.172719 12 C 5.556665 5.620056 4.973687 3.037253 3.741654 13 C 4.266698 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522419 3.618353 2.364493 2.464193 2.521483 16 C 5.019720 2.345564 3.633169 2.789979 2.478389 17 C 6.301848 1.345108 4.093970 4.176475 3.809924 18 C 7.039423 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835410 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875089 2.392890 2.691256 22 C 1.769991 6.632850 4.186568 2.862903 2.980110 23 C 1.685351 8.356823 6.605692 4.426670 4.360061 24 C 2.559463 8.495993 6.070922 4.893695 4.867578 25 C 3.989952 9.716617 7.075312 6.352773 6.303237 26 C 4.677054 10.781469 8.429562 7.296397 7.211766 27 C 6.055453 11.955298 9.444492 8.636676 8.544944 28 C 6.760643 12.169638 9.299059 9.129058 9.056295 29 C 6.313200 11.243975 8.095253 8.401958 8.359096 30 C 5.005410 9.991293 6.892864 7.019039 6.992275 31 C 8.184573 13.476611 10.543410 10.553626 10.473624 32 H 8.297047 5.787344 5.420712 5.614279 6.128195 33 H 4.994113 6.004478 5.570104 2.733113 3.434787 34 H 4.728570 2.553336 4.533218 2.447052 1.973288 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655267 37 H 2.418546 9.121772 7.673495 5.198258 5.086254 38 H 4.387435 10.811824 8.814651 7.138487 7.038164 39 H 6.741424 12.805444 10.470919 9.418899 9.309986 40 H 7.148842 11.607199 8.228081 9.035345 9.006351 41 H 4.959978 9.332175 5.951847 6.591663 6.598619 42 H 4.929375 6.230372 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562554 14.362254 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484232 3.304213 2.948238 4.633138 12.044127 16 C 4.466327 3.853280 3.562975 5.554146 12.879480 17 C 5.175830 4.475801 4.551805 6.587123 13.653597 18 C 5.878879 4.697023 5.042465 6.827816 13.627430 19 C 5.858564 4.228431 4.604942 6.124826 12.875596 20 C 5.189939 3.492864 3.580412 5.033288 12.100929 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459944 7.970569 6.814782 2.304412 7.769064 24 C 8.869263 8.021127 7.003905 1.338563 6.855551 25 C 10.291821 9.329589 8.367548 2.436251 5.384959 26 C 11.286649 10.495438 9.453235 3.715341 4.829049 27 C 12.605793 11.717628 10.720589 4.856419 3.506366 28 C 13.013792 11.901026 11.020351 5.057156 2.591660 29 C 12.168458 10.892653 10.111035 4.213453 3.508884 30 C 10.799143 9.570955 8.760063 2.828936 4.829961 31 C 14.417886 13.252545 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010044 34 H 4.282513 4.214524 3.689690 5.763104 13.109410 35 H 6.717985 5.601590 6.056177 7.743459 14.279677 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177199 8.868231 7.660482 3.341391 7.707839 38 H 11.132866 10.555516 9.428088 4.074917 5.627906 39 H 13.403221 12.623082 11.578188 5.820033 3.487771 40 H 12.667364 11.238209 10.562420 4.851949 3.491562 41 H 10.205201 8.823994 8.118601 2.465721 5.649231 42 H 4.204136 2.494591 2.050849 4.783288 11.989550 43 H 3.978244 3.228777 2.077004 4.574828 11.838745 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176847 3.770040 2.560716 1.564291 0.000000 16 C 4.341059 3.969515 3.594574 2.565990 1.398191 17 C 4.840383 4.971826 4.736707 3.836324 2.398409 18 C 5.238056 5.729031 5.117692 4.364875 2.800600 19 C 5.067298 5.565226 4.441377 3.859027 2.422322 20 C 4.526781 4.649194 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819951 7.177301 5.635654 4.726992 5.827992 24 C 9.022448 7.606584 5.685379 4.788728 5.745946 25 C 10.386095 9.031824 7.004757 6.157928 7.020540 26 C 11.494259 9.999761 8.124584 7.291090 8.226955 27 C 12.760326 11.322602 9.360016 8.550769 9.422808 28 C 13.024845 11.762100 9.617988 8.834738 9.577032 29 C 12.064688 10.958502 8.698869 7.932125 8.569137 30 C 10.721296 9.588312 7.357751 6.558975 7.239127 31 C 14.398513 13.170084 10.990355 10.229285 10.930831 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164558 34 H 4.487368 3.741655 3.832505 2.795766 2.180895 35 H 6.034951 6.692160 6.194105 5.448940 3.885063 36 H 5.947648 5.248842 2.897709 2.194042 2.665968 37 H 9.645532 7.894575 6.547242 5.672514 6.789784 38 H 11.467292 9.835033 8.168951 7.337274 8.364281 39 H 13.628235 12.107550 10.241316 9.438124 10.353615 40 H 12.455449 11.499234 9.150813 8.426981 8.943110 41 H 10.016143 9.045457 6.721301 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767486 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969518 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407969 7.592678 8.190918 7.761124 6.643892 24 C 6.518115 7.594718 7.960620 7.363561 6.287375 25 C 7.821822 8.807574 9.052838 8.396677 7.400250 26 C 8.936836 9.957281 10.296929 9.712486 8.709210 27 C 10.162043 11.118615 11.366804 10.739286 9.793528 28 C 10.404170 11.260071 11.336776 10.614724 9.749946 29 C 9.470542 10.263774 10.225159 9.429957 8.605567 30 C 8.146455 8.998035 9.027805 8.249651 7.355557 31 C 11.763452 12.570714 12.585928 11.845113 11.033468 32 H 4.996513 5.235849 5.486080 5.386818 5.083807 33 H 4.296602 5.442747 6.347395 6.234888 5.235002 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941423 4.852677 4.840360 3.892217 2.682865 37 H 7.263805 8.453475 9.130950 8.773122 7.671966 38 H 8.977371 10.065913 10.544661 10.049574 9.003875 39 H 11.040455 12.020255 12.329379 11.745671 10.789638 40 H 9.890996 10.587159 10.407675 9.547448 8.813574 41 H 7.487255 8.272012 8.187394 7.333486 6.476631 42 H 4.065053 5.019991 5.103280 4.179693 2.924031 43 H 4.457963 5.693282 6.159406 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856898 10.014253 11.358260 33 H 4.651906 5.283630 6.628015 7.230456 8.675848 34 H 3.870694 4.582672 6.217562 6.558845 7.926754 35 H 6.001077 7.048099 9.122691 8.858991 9.887601 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188905 5.915341 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697289 3.899158 6.108011 5.916500 7.110856 43 H 2.776043 3.502013 5.234157 5.407116 6.721368 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498071 13.747712 13.963595 12.959645 11.630602 33 H 9.530002 10.881049 11.436652 10.743296 9.373940 34 H 8.925872 10.206584 10.589876 9.770304 8.426572 35 H 11.125996 12.148537 12.065377 10.938645 9.797699 36 H 6.254019 7.325305 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317064 9.466577 9.573208 8.551176 7.264173 43 H 7.733776 8.983279 9.337809 8.524617 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855338 4.163681 0.000000 34 H 11.975962 5.215714 3.842609 0.000000 35 H 13.269950 6.135913 7.332419 4.262470 0.000000 36 H 8.629826 6.780743 5.429461 4.509845 5.818838 37 H 6.599721 10.698039 7.239593 6.963518 10.046326 38 H 4.577035 12.501063 9.261624 8.836077 11.402340 39 H 2.671658 14.634851 11.600113 11.016281 13.111394 40 H 2.674216 13.300086 11.371109 10.291481 11.063147 41 H 4.594840 10.879704 8.942905 7.882159 8.945380 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712066 5.131587 2.761814 4.514551 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327082 4.661737 2.451590 0.000000 40 H 6.543066 6.332610 4.960174 4.304857 0.000000 41 H 4.110374 4.801789 4.301775 4.958854 2.479314 42 H 2.671489 7.083290 8.492077 10.401456 8.886589 43 H 3.318041 6.064247 7.698175 9.807376 9.053700 41 42 43 41 H 0.000000 42 H 6.520767 0.000000 43 H 6.682315 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662705786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000042 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2028 745. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000867 0.000000112 0.000000311 2 9 -0.000001387 -0.000001466 0.000000692 3 9 -0.000001287 -0.000000068 -0.000000590 4 8 -0.000000008 -0.000000148 0.000000022 5 1 0.000000012 -0.000000372 0.000000365 6 7 -0.000000863 0.000000117 -0.000000568 7 7 -0.000001372 0.000000136 -0.000000822 8 7 -0.000000727 0.000000245 -0.000000543 9 7 0.000000456 0.000000126 0.000000019 10 7 0.000001926 0.000000578 0.000000386 11 6 -0.000001413 0.000000144 -0.000000811 12 6 -0.000000696 0.000000276 -0.000000530 13 6 -0.000000512 0.000000377 -0.000000550 14 6 -0.000000346 0.000000049 -0.000000182 15 6 -0.000000823 -0.000000447 0.000000050 16 6 -0.000000951 -0.000000773 0.000000235 17 6 -0.000001343 -0.000001160 0.000000357 18 6 -0.000001736 -0.000001168 0.000000163 19 6 -0.000001686 -0.000000697 -0.000000064 20 6 -0.000001354 -0.000000399 -0.000000209 21 6 -0.000000226 0.000000062 -0.000000119 22 6 0.000000319 0.000000182 0.000000051 23 6 0.000001226 0.000000239 0.000000391 24 6 0.000000947 0.000000219 0.000000269 25 6 0.000001178 0.000000295 0.000000271 26 6 0.000001716 0.000000400 0.000000449 27 6 0.000001914 0.000000470 0.000000466 28 6 0.000001564 0.000000457 0.000000319 29 6 0.000001016 0.000000358 0.000000154 30 6 0.000000817 0.000000303 0.000000137 31 6 0.000001750 0.000000520 0.000000358 32 1 -0.000001778 0.000000026 -0.000000891 33 1 -0.000000182 0.000000305 -0.000000352 34 1 -0.000000604 -0.000000804 0.000000444 35 1 -0.000002095 -0.000001423 0.000000320 36 1 -0.000000464 0.000000069 -0.000000303 37 1 0.000001654 0.000000258 0.000000562 38 1 0.000001990 0.000000412 0.000000556 39 1 0.000002321 0.000000529 0.000000619 40 1 0.000000754 0.000000349 0.000000038 41 1 0.000000412 0.000000229 -0.000000013 42 1 -0.000000783 0.000000458 -0.000000795 43 1 -0.000000202 0.000000626 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000020 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 24 120 DE= 1.05D-11 DEPred=-7.39D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00125 0.00273 0.00379 0.00431 0.00653 Eigenvalues --- 0.01151 0.01514 0.01541 0.01707 0.01798 Eigenvalues --- 0.01823 0.01839 0.01957 0.02070 0.02074 Eigenvalues --- 0.02078 0.02119 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02279 Eigenvalues --- 0.02414 0.02462 0.02491 0.02516 0.02622 Eigenvalues --- 0.02680 0.04240 0.04722 0.04806 0.05465 Eigenvalues --- 0.05547 0.06351 0.06783 0.07153 0.07480 Eigenvalues --- 0.07616 0.08558 0.09392 0.11747 0.12682 Eigenvalues --- 0.15097 0.15722 0.15815 0.15944 0.15982 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16130 Eigenvalues --- 0.16212 0.16527 0.18812 0.21094 0.22047 Eigenvalues --- 0.22663 0.22996 0.23180 0.23662 0.23784 Eigenvalues --- 0.23827 0.24304 0.24791 0.24888 0.24979 Eigenvalues --- 0.25076 0.25410 0.25830 0.25919 0.26438 Eigenvalues --- 0.27703 0.28830 0.32246 0.33838 0.34332 Eigenvalues --- 0.34397 0.34830 0.35001 0.35239 0.35335 Eigenvalues --- 0.35369 0.35406 0.35449 0.35592 0.35837 Eigenvalues --- 0.35887 0.36073 0.36321 0.36833 0.40208 Eigenvalues --- 0.40572 0.41163 0.41565 0.42039 0.42504 Eigenvalues --- 0.43289 0.44267 0.45078 0.45709 0.46107 Eigenvalues --- 0.46666 0.46684 0.46948 0.47645 0.48984 Eigenvalues --- 0.49735 0.50856 0.51659 0.52468 0.52903 Eigenvalues --- 0.54186 0.54299 0.54864 0.55826 0.57206 Eigenvalues --- 0.60369 0.66937 1.26966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-7.12232496D-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= 1.24500999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72134 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 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D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10805 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08791 0.00000 0.00000 0.00004 0.00004 -3.08787 D80 0.05416 0.00000 0.00000 0.00003 0.00003 0.05419 D81 0.06446 0.00000 0.00000 0.00004 0.00004 0.06450 D82 -3.07666 0.00000 0.00000 0.00004 0.00004 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-4.436533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198781 5.352531 7.722978 2 9 0 -0.353018 7.413167 1.487249 3 9 0 2.966465 10.152439 4.811432 4 8 0 2.742688 5.923941 5.048034 5 1 0 1.796862 5.734407 4.989638 6 7 0 5.148898 6.094975 1.614909 7 7 0 4.904320 8.154303 2.517146 8 7 0 4.749819 7.200355 3.460387 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115159 9.158091 15.936221 11 6 0 5.141990 7.441103 1.432343 12 6 0 4.893846 5.982655 2.904677 13 6 0 4.426359 7.547102 4.820149 14 6 0 2.929923 7.315456 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391232 3.246303 17 6 0 0.432558 8.101839 2.334550 18 6 0 0.407868 9.498271 2.323065 19 6 0 1.253136 10.183148 3.174625 20 6 0 2.054956 9.486349 4.035990 21 6 0 2.579146 7.838789 6.473703 22 6 0 2.214448 7.117886 7.595909 23 6 0 1.759242 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061507 6.428832 12.130133 27 6 0 0.705980 6.897849 13.384429 28 6 0 0.550902 8.274387 13.592692 29 6 0 0.755637 9.173219 12.537140 30 6 0 1.110411 8.693788 11.287467 31 6 0 0.183579 8.762083 14.885458 32 1 0 5.323335 7.910843 0.475005 33 1 0 4.805645 5.068005 3.472755 34 1 0 1.178594 6.308536 3.205820 35 1 0 -0.319252 9.997041 1.682650 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599210 4.618043 9.947930 38 1 0 1.181577 5.359943 11.990859 39 1 0 0.549155 6.204890 14.203641 40 1 0 0.635231 10.238392 12.701895 41 1 0 1.270318 9.380668 10.464044 42 1 0 4.681291 8.595157 4.962325 43 1 0 5.015467 6.929211 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045723 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823703 5.659063 5.607476 4.195884 4.770215 7 N 6.501581 5.408287 3.607156 4.006564 4.650313 8 N 5.300182 5.475171 3.704115 2.859795 3.634222 9 N 2.600469 7.604860 4.749090 4.200895 4.252278 10 N 9.343125 14.555897 11.586460 11.712372 11.627774 11 C 7.252358 5.495352 4.847937 4.596917 5.172721 12 C 5.556659 5.620058 4.973692 3.037253 3.741658 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019728 2.345564 3.633169 2.789978 2.478393 17 C 6.301857 1.345108 4.093970 4.176474 3.809928 18 C 7.039432 2.371748 3.628544 5.064847 4.817322 19 C 6.701987 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369612 3.766691 3.879837 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769992 6.632857 4.186568 2.862903 2.980108 23 C 1.685351 8.356838 6.605692 4.426671 4.360062 24 C 2.559463 8.496006 6.070922 4.893696 4.867577 25 C 3.989952 9.716632 7.075312 6.352774 6.303237 26 C 4.677054 10.781501 8.429561 7.296397 7.211771 27 C 6.055452 11.955330 9.444492 8.636676 8.544949 28 C 6.760643 12.169655 9.299061 9.129058 9.056293 29 C 6.313199 11.243975 8.095257 8.401958 8.359089 30 C 5.005410 9.991290 6.892868 7.019039 6.992268 31 C 8.184572 13.476629 10.543412 10.553626 10.473623 32 H 8.297042 5.787339 5.420719 5.614277 6.128197 33 H 4.994105 6.004483 5.570108 2.733115 3.434793 34 H 4.728577 2.553337 4.533217 2.447050 1.973293 35 H 8.024807 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418547 9.121788 7.673495 5.198259 5.086255 38 H 4.387433 10.811870 8.814647 7.138487 7.038175 39 H 6.741423 12.805486 10.470918 9.418900 9.309994 40 H 7.148842 11.607187 8.228088 9.035345 9.006341 41 H 4.959978 9.332156 5.951854 6.591663 6.598606 42 H 4.929370 6.230370 2.321319 3.301655 4.062582 43 H 3.917979 6.721336 3.881373 2.526371 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562550 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796209 14.317635 13 C 3.592256 2.429190 1.440074 4.678422 12.115599 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484236 3.304212 2.948239 4.633142 12.044134 16 C 4.466330 3.853276 3.562975 5.554153 12.879491 17 C 5.175833 4.475796 4.551805 6.587131 13.653613 18 C 5.878884 4.697020 5.042466 6.827824 13.627447 19 C 5.858569 4.228432 4.604943 6.124833 12.875609 20 C 5.189945 3.492865 3.580415 5.033292 12.100937 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970564 6.814776 2.304412 7.769062 24 C 8.869258 8.021124 7.003899 1.338563 6.855551 25 C 10.291816 9.329586 8.367543 2.436251 5.384959 26 C 11.286636 10.495426 9.453221 3.715341 4.829049 27 C 12.605782 11.717618 10.720576 4.856419 3.506366 28 C 13.013788 11.901024 11.020347 5.057156 2.591660 29 C 12.168462 10.892660 10.111040 4.213455 3.508884 30 C 10.799147 9.570962 8.760069 2.828938 4.829960 31 C 14.417883 13.252545 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585633 14.010036 34 H 4.282513 4.214518 3.689687 5.763110 13.109420 35 H 6.717988 5.601587 6.056177 7.743470 14.279699 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868226 7.660475 3.341390 7.707836 38 H 11.132846 10.555496 9.428066 4.074915 5.627906 39 H 13.403204 12.623068 11.578171 5.820033 3.487771 40 H 12.667373 11.238223 10.562432 4.851951 3.491562 41 H 10.205213 8.824009 8.118615 2.465724 5.649231 42 H 4.204136 2.494592 2.050850 4.783285 11.989547 43 H 3.978243 3.228777 2.077004 4.574821 11.838736 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969517 3.594573 2.565990 1.398191 17 C 4.840382 4.971829 4.736706 3.836324 2.398409 18 C 5.238056 5.729034 5.117691 4.364875 2.800600 19 C 5.067301 5.565230 4.441377 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635648 4.726992 5.827998 24 C 9.022445 7.606578 5.685373 4.788728 5.745951 25 C 10.386092 9.031818 7.004752 6.157928 7.020546 26 C 11.494248 9.999746 8.124569 7.291089 8.226965 27 C 12.760317 11.322589 9.360002 8.550768 9.422818 28 C 13.024843 11.762094 9.617984 8.834738 9.577038 29 C 12.064694 10.958505 8.698874 7.932127 8.569139 30 C 10.721302 9.588315 7.357758 6.558977 7.239128 31 C 14.398512 13.170078 10.990351 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487364 3.741655 3.832503 2.795765 2.180895 35 H 6.034951 6.692163 6.194104 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645526 7.894568 6.547235 5.672514 6.789790 38 H 11.467274 9.835010 8.168926 7.337270 8.364294 39 H 13.628221 12.107531 10.241297 9.438122 10.353627 40 H 12.455461 11.499242 9.150825 8.426984 8.943109 41 H 10.016157 9.045468 6.721318 5.948175 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969520 4.258901 2.988591 22 C 4.475056 5.641383 6.060764 5.465136 4.278795 23 C 6.407979 7.592690 8.190930 7.761132 6.643897 24 C 6.518124 7.594730 7.960632 7.363570 6.287380 25 C 7.821832 8.807587 9.052852 8.396687 7.400256 26 C 8.936855 9.957308 10.296955 9.712504 8.709220 27 C 10.162062 11.118642 11.366831 10.739305 9.793538 28 C 10.404181 11.260086 11.336792 10.614736 9.749953 29 C 9.470543 10.263776 10.225162 9.429961 8.605570 30 C 8.146454 8.998034 9.027806 8.249653 7.355559 31 C 11.763462 12.570729 12.585945 11.845126 11.033476 32 H 4.996510 5.235846 5.486080 5.386821 5.083811 33 H 4.296606 5.442752 6.347400 6.234893 5.235007 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941423 4.852677 4.840361 3.892217 2.682865 37 H 7.263815 8.453488 9.130963 8.773130 7.671971 38 H 8.977398 10.065949 10.544697 10.049598 9.003886 39 H 11.040480 12.020289 12.329413 11.745694 10.789650 40 H 9.890991 10.587152 10.407670 9.547446 8.813575 41 H 7.487244 8.271997 8.187381 7.333478 6.476628 42 H 4.065052 5.019990 5.103279 4.179693 2.924031 43 H 4.457962 5.693281 6.159406 5.491978 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596980 7.810329 9.856893 10.014250 11.358258 33 H 4.651906 5.283627 6.628006 7.230448 8.675840 34 H 3.870695 4.582676 6.217572 6.558854 7.926764 35 H 6.001079 7.048107 9.122705 8.859005 9.887618 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058038 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776041 3.502006 5.234145 5.407106 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747704 13.963595 12.959651 11.630609 33 H 9.529985 10.881033 11.436645 10.743297 9.373941 34 H 8.925892 10.206603 10.589885 9.770304 8.426571 35 H 11.126029 12.148569 12.065397 10.938649 9.797700 36 H 6.254017 7.325304 7.312780 6.220072 4.921225 37 H 2.886189 4.219586 5.268025 5.307094 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317047 9.466562 9.573205 8.551184 7.264182 43 H 7.733750 8.983257 9.337800 8.524621 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855330 4.163681 0.000000 34 H 11.975972 5.215708 3.842613 0.000000 35 H 13.269971 6.135912 7.332424 4.262471 0.000000 36 H 8.629828 6.780746 5.429463 4.509845 5.818839 37 H 6.599717 10.698034 7.239584 6.963528 10.046341 38 H 4.577036 12.501046 9.261598 8.836105 11.402383 39 H 2.671658 14.634839 11.600092 11.016306 13.111437 40 H 2.674216 13.300099 11.371116 10.291474 11.063139 41 H 4.594840 10.879717 8.942915 7.882146 8.945364 42 H 10.896140 4.584380 3.830807 4.536831 6.142229 43 H 10.712057 5.131587 2.761813 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661735 2.451590 0.000000 40 H 6.543073 6.332606 4.960174 4.304857 0.000000 41 H 4.110382 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492050 10.401435 8.886606 43 H 3.318042 6.064236 7.698136 9.807345 9.053714 41 42 43 41 H 0.000000 42 H 6.520789 0.000000 43 H 6.682336 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659990005 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2848 1377. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000829 0.000000139 0.000000332 2 9 -0.000001365 -0.000001480 0.000000655 3 9 -0.000001304 -0.000000084 -0.000000559 4 8 0.000000003 -0.000000078 0.000000090 5 1 0.000000037 -0.000000357 0.000000348 6 7 -0.000001019 0.000000148 -0.000000648 7 7 -0.000001297 0.000000181 -0.000000816 8 7 -0.000000815 0.000000261 -0.000000703 9 7 0.000000461 0.000000202 0.000000004 10 7 0.000001924 0.000000578 0.000000384 11 6 -0.000001377 0.000000145 -0.000000738 12 6 -0.000000530 0.000000253 -0.000000406 13 6 -0.000000617 0.000000319 -0.000000563 14 6 -0.000000440 0.000000076 -0.000000196 15 6 -0.000000845 -0.000000553 0.000000018 16 6 -0.000000869 -0.000000722 0.000000282 17 6 -0.000001355 -0.000001065 0.000000411 18 6 -0.000001745 -0.000001136 0.000000235 19 6 -0.000001783 -0.000000815 -0.000000150 20 6 -0.000001252 -0.000000383 -0.000000252 21 6 -0.000000157 0.000000022 -0.000000248 22 6 0.000000304 0.000000081 0.000000134 23 6 0.000001281 0.000000207 0.000000314 24 6 0.000000921 0.000000219 0.000000334 25 6 0.000001169 0.000000361 0.000000250 26 6 0.000001711 0.000000385 0.000000406 27 6 0.000001875 0.000000521 0.000000528 28 6 0.000001570 0.000000409 0.000000313 29 6 0.000001017 0.000000375 0.000000202 30 6 0.000000861 0.000000231 0.000000082 31 6 0.000001752 0.000000525 0.000000371 32 1 -0.000001785 0.000000025 -0.000000877 33 1 -0.000000180 0.000000280 -0.000000330 34 1 -0.000000624 -0.000000784 0.000000446 35 1 -0.000002067 -0.000001445 0.000000336 36 1 -0.000000471 0.000000108 -0.000000283 37 1 0.000001655 0.000000236 0.000000551 38 1 0.000001967 0.000000405 0.000000565 39 1 0.000002312 0.000000535 0.000000605 40 1 0.000000766 0.000000349 0.000000040 41 1 0.000000424 0.000000236 -0.000000012 42 1 -0.000000787 0.000000462 -0.000000807 43 1 -0.000000155 0.000000626 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000020 Search for a local minimum. Step number 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 24 121 DE= 2.23D-11 DEPred=-4.44D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00279 0.00367 0.00430 0.00654 Eigenvalues --- 0.01153 0.01516 0.01542 0.01709 0.01798 Eigenvalues --- 0.01824 0.01840 0.01954 0.02070 0.02074 Eigenvalues --- 0.02079 0.02121 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02199 0.02211 0.02218 0.02281 Eigenvalues --- 0.02417 0.02464 0.02497 0.02517 0.02624 Eigenvalues --- 0.02691 0.04235 0.04717 0.04788 0.05425 Eigenvalues --- 0.05543 0.06363 0.06777 0.07183 0.07496 Eigenvalues --- 0.07601 0.08558 0.09391 0.11755 0.12694 Eigenvalues --- 0.15140 0.15711 0.15811 0.15944 0.15979 Eigenvalues --- 0.16000 0.16008 0.16016 0.16051 0.16130 Eigenvalues --- 0.16202 0.16521 0.18790 0.21147 0.22047 Eigenvalues --- 0.22663 0.22999 0.23176 0.23662 0.23765 Eigenvalues --- 0.23831 0.24292 0.24787 0.24888 0.24974 Eigenvalues --- 0.25063 0.25418 0.25837 0.25917 0.26442 Eigenvalues --- 0.27706 0.28830 0.32244 0.33817 0.34296 Eigenvalues --- 0.34396 0.34831 0.35002 0.35236 0.35335 Eigenvalues --- 0.35369 0.35410 0.35449 0.35591 0.35837 Eigenvalues --- 0.35882 0.36073 0.36254 0.36834 0.40247 Eigenvalues --- 0.40551 0.41141 0.41588 0.42042 0.42505 Eigenvalues --- 0.43305 0.44279 0.45065 0.45712 0.46077 Eigenvalues --- 0.46677 0.46684 0.46943 0.47670 0.48956 Eigenvalues --- 0.49747 0.50861 0.51650 0.52469 0.52778 Eigenvalues --- 0.54231 0.54307 0.54871 0.55832 0.57205 Eigenvalues --- 0.60386 0.66853 1.26974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.25956031D-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= 1.35682380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002086 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 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0.00928 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 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0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00003 -0.00003 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00003 -0.00003 0.05416 D81 0.06450 -0.00000 0.00000 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0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.384745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353026 7.413151 1.487264 3 9 0 2.966461 10.152437 4.811430 4 8 0 2.742702 5.923939 5.048036 5 1 0 1.796876 5.734401 4.989639 6 7 0 5.148898 6.094986 1.614902 7 7 0 4.904317 8.154313 2.517142 8 7 0 4.749822 7.200363 3.460382 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158096 15.936216 11 6 0 5.141985 7.441114 1.432337 12 6 0 4.893852 5.982664 2.904671 13 6 0 4.426365 7.547108 4.820146 14 6 0 2.929930 7.315455 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246311 17 6 0 0.432550 8.101826 2.334561 18 6 0 0.407854 9.498258 2.323075 19 6 0 1.253124 10.183140 3.174631 20 6 0 2.054951 9.486344 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214456 7.117884 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061471 6.428830 12.130123 27 6 0 0.705941 6.897849 13.384419 28 6 0 0.550897 8.274389 13.592688 29 6 0 0.755669 9.173223 12.537145 30 6 0 1.110445 8.693790 11.287473 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323325 7.910856 0.474999 33 1 0 4.805656 5.068013 3.472749 34 1 0 1.178597 6.308527 3.205829 35 1 0 -0.319272 9.997025 1.682665 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181511 5.359940 11.990844 39 1 0 0.549088 6.204889 14.203624 40 1 0 0.635289 10.238399 12.701905 41 1 0 1.270379 9.380672 10.464056 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015478 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045713 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823708 5.659064 5.607471 4.195884 4.770212 7 N 6.501585 5.408291 3.607152 4.006566 4.650312 8 N 5.300187 5.475174 3.704112 2.859796 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252279 10 N 9.343125 14.555880 11.586458 11.712372 11.627775 11 C 7.252363 5.495356 4.847932 4.596918 5.172719 12 C 5.556665 5.620059 4.973688 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364493 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301848 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875089 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605692 4.426671 4.360061 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716617 7.075312 6.352774 6.303237 26 C 4.677054 10.781472 8.429562 7.296397 7.211766 27 C 6.055453 11.955302 9.444492 8.636676 8.544945 28 C 6.760643 12.169639 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892864 7.019039 6.992273 31 C 8.184572 13.476612 10.543410 10.553626 10.473623 32 H 8.297046 5.787344 5.420713 5.614278 6.128195 33 H 4.994112 6.004483 5.570105 2.733115 3.434790 34 H 4.728570 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121774 7.673495 5.198258 5.086254 38 H 4.387435 10.811830 8.814651 7.138487 7.038165 39 H 6.741423 12.805449 10.470919 9.418900 9.309987 40 H 7.148842 11.607194 8.228083 9.035345 9.006349 41 H 4.959978 9.332169 5.951849 6.591663 6.598617 42 H 4.929375 6.230372 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484234 3.304213 2.948239 4.633138 12.044127 16 C 4.466330 3.853279 3.562976 5.554146 12.879480 17 C 5.175833 4.475800 4.551806 6.587123 13.653598 18 C 5.878883 4.697023 5.042467 6.827815 13.627430 19 C 5.858567 4.228432 4.604943 6.124826 12.875596 20 C 5.189942 3.492864 3.580414 5.033288 12.100929 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459943 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367548 2.436251 5.384959 26 C 11.286647 10.495436 9.453233 3.715341 4.829049 27 C 12.605792 11.717626 10.720587 4.856419 3.506366 28 C 13.013792 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111036 4.213453 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829961 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010043 34 H 4.282515 4.214523 3.689690 5.763104 13.109410 35 H 6.717989 5.601590 6.056179 7.743459 14.279678 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660481 3.341391 7.707839 38 H 11.132863 10.555512 9.428085 4.074916 5.627906 39 H 13.403218 12.623080 11.578185 5.820033 3.487771 40 H 12.667366 11.238212 10.562423 4.851949 3.491562 41 H 10.205204 8.823997 8.118603 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228777 2.077004 4.574827 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770042 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971829 4.736707 3.836324 2.398410 18 C 5.238058 5.729034 5.117692 4.364875 2.800600 19 C 5.067300 5.565229 4.441378 3.859027 2.422322 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819950 7.177300 5.635653 4.726993 5.827993 24 C 9.022448 7.606584 5.685378 4.788728 5.745946 25 C 10.386095 9.031824 7.004757 6.157928 7.020540 26 C 11.494257 9.999759 8.124582 7.291090 8.226956 27 C 12.760325 11.322600 9.360014 8.550769 9.422809 28 C 13.024845 11.762099 9.617988 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932125 8.569136 30 C 10.721297 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170083 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164561 34 H 4.487368 3.741658 3.832505 2.795766 2.180895 35 H 6.034953 6.692163 6.194105 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894574 6.547241 5.672514 6.789785 38 H 11.467289 9.835029 8.168947 7.337274 8.364282 39 H 13.628233 12.107547 10.241313 9.438124 10.353616 40 H 12.455451 11.499236 9.150815 8.426981 8.943109 41 H 10.016146 9.045459 6.721305 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190919 7.761124 6.643893 24 C 6.518116 7.594719 7.960621 7.363561 6.287375 25 C 7.821822 8.807575 9.052839 8.396677 7.400250 26 C 8.936838 9.957284 10.296931 9.712487 8.709211 27 C 10.162045 11.118618 11.366807 10.739288 9.793529 28 C 10.404171 11.260072 11.336776 10.614724 9.749946 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027803 8.249649 7.355556 31 C 11.763452 12.570714 12.585929 11.845113 11.033469 32 H 4.996513 5.235849 5.486081 5.386820 5.083808 33 H 4.296606 5.442752 6.347400 6.234892 5.235004 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682865 37 H 7.263806 8.453476 9.130951 8.773122 7.671967 38 H 8.977375 10.065918 10.544666 10.049577 9.003876 39 H 11.040458 12.020259 12.329382 11.745673 10.789639 40 H 9.890994 10.587156 10.407672 9.547445 8.813573 41 H 7.487252 8.272007 8.187389 7.333483 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283630 6.628014 7.230455 8.675847 34 H 3.870694 4.582672 6.217563 6.558846 7.926755 35 H 6.001076 7.048099 9.122691 8.858991 9.887601 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188906 5.915340 4.624227 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110856 43 H 2.776043 3.502012 5.234155 5.407115 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498069 13.747710 13.963595 12.959646 11.630604 33 H 9.529999 10.881046 11.436651 10.743297 9.373940 34 H 8.925874 10.206586 10.589876 9.770303 8.426571 35 H 11.125999 12.148539 12.065377 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268028 5.307097 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317061 9.466575 9.573208 8.551178 7.264175 43 H 7.733772 8.983276 9.337808 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855337 4.163681 0.000000 34 H 11.975963 5.215713 3.842613 0.000000 35 H 13.269950 6.135915 7.332424 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698038 7.239592 6.963519 10.046326 38 H 4.577036 12.501060 9.261620 8.836081 11.402345 39 H 2.671658 14.634849 11.600110 11.016285 13.111399 40 H 2.674216 13.300089 11.371111 10.291479 11.063142 41 H 4.594840 10.879706 8.942908 7.882155 8.945374 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712065 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543067 6.332610 4.960174 4.304857 0.000000 41 H 4.110375 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492072 10.401453 8.886593 43 H 3.318041 6.064245 7.698168 9.807371 9.053703 41 42 43 41 H 0.000000 42 H 6.520771 0.000000 43 H 6.682319 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662146981 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1785 1292. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2452 2227. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000875 0.000000116 0.000000301 2 9 -0.000001381 -0.000001465 0.000000690 3 9 -0.000001297 -0.000000064 -0.000000578 4 8 -0.000000011 -0.000000115 0.000000048 5 1 0.000000021 -0.000000368 0.000000354 6 7 -0.000000900 0.000000122 -0.000000558 7 7 -0.000001340 0.000000177 -0.000000805 8 7 -0.000000759 0.000000261 -0.000000588 9 7 0.000000448 0.000000148 0.000000054 10 7 0.000001923 0.000000578 0.000000387 11 6 -0.000001419 0.000000120 -0.000000782 12 6 -0.000000654 0.000000248 -0.000000526 13 6 -0.000000512 0.000000380 -0.000000575 14 6 -0.000000373 -0.000000017 -0.000000154 15 6 -0.000000855 -0.000000398 -0.000000012 16 6 -0.000000930 -0.000000787 0.000000261 17 6 -0.000001354 -0.000001155 0.000000372 18 6 -0.000001754 -0.000001152 0.000000174 19 6 -0.000001693 -0.000000730 -0.000000077 20 6 -0.000001316 -0.000000418 -0.000000214 21 6 -0.000000206 0.000000067 -0.000000117 22 6 0.000000318 0.000000143 0.000000029 23 6 0.000001222 0.000000228 0.000000401 24 6 0.000000962 0.000000233 0.000000238 25 6 0.000001174 0.000000295 0.000000275 26 6 0.000001710 0.000000399 0.000000454 27 6 0.000001912 0.000000463 0.000000464 28 6 0.000001561 0.000000460 0.000000327 29 6 0.000001020 0.000000357 0.000000150 30 6 0.000000821 0.000000308 0.000000138 31 6 0.000001756 0.000000518 0.000000354 32 1 -0.000001781 0.000000030 -0.000000882 33 1 -0.000000180 0.000000299 -0.000000354 34 1 -0.000000602 -0.000000799 0.000000437 35 1 -0.000002082 -0.000001422 0.000000316 36 1 -0.000000463 0.000000072 -0.000000300 37 1 0.000001653 0.000000258 0.000000557 38 1 0.000001985 0.000000414 0.000000559 39 1 0.000002319 0.000000530 0.000000618 40 1 0.000000756 0.000000349 0.000000038 41 1 0.000000414 0.000000228 -0.000000012 42 1 -0.000000797 0.000000460 -0.000000797 43 1 -0.000000192 0.000000628 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000011 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 24 122 DE= -5.78D-11 DEPred=-3.38D-12 R= 1.71D+01 Trust test= 1.71D+01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00133 0.00277 0.00375 0.00433 0.00653 Eigenvalues --- 0.01151 0.01514 0.01542 0.01709 0.01798 Eigenvalues --- 0.01830 0.01839 0.01957 0.02071 0.02074 Eigenvalues --- 0.02079 0.02121 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02279 Eigenvalues --- 0.02414 0.02463 0.02493 0.02517 0.02623 Eigenvalues --- 0.02682 0.04227 0.04714 0.04787 0.05404 Eigenvalues --- 0.05542 0.06360 0.06779 0.07180 0.07486 Eigenvalues --- 0.07597 0.08558 0.09392 0.11762 0.12695 Eigenvalues --- 0.15142 0.15718 0.15813 0.15943 0.15983 Eigenvalues --- 0.16000 0.16008 0.16016 0.16054 0.16131 Eigenvalues --- 0.16208 0.16530 0.18825 0.21149 0.22047 Eigenvalues --- 0.22662 0.22999 0.23180 0.23663 0.23781 Eigenvalues --- 0.23830 0.24306 0.24792 0.24888 0.24981 Eigenvalues --- 0.25082 0.25413 0.25833 0.25921 0.26431 Eigenvalues --- 0.27705 0.28836 0.32243 0.33819 0.34317 Eigenvalues --- 0.34396 0.34831 0.35003 0.35237 0.35335 Eigenvalues --- 0.35369 0.35409 0.35449 0.35593 0.35837 Eigenvalues --- 0.35885 0.36071 0.36298 0.36838 0.40260 Eigenvalues --- 0.40566 0.41153 0.41580 0.42039 0.42504 Eigenvalues --- 0.43313 0.44281 0.45075 0.45711 0.46123 Eigenvalues --- 0.46676 0.46684 0.46946 0.47646 0.48984 Eigenvalues --- 0.49728 0.50858 0.51656 0.52468 0.52921 Eigenvalues --- 0.54231 0.54320 0.54869 0.55832 0.57208 Eigenvalues --- 0.60381 0.66905 1.26979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.55120565D-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= 1.32535874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001560 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 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0.00002 0.06449 D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.769370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198784 5.352530 7.722978 2 9 0 -0.353020 7.413163 1.487253 3 9 0 2.966465 10.152438 4.811432 4 8 0 2.742692 5.923940 5.048034 5 1 0 1.796865 5.734405 4.989638 6 7 0 5.148898 6.094978 1.614907 7 7 0 4.904319 8.154306 2.517145 8 7 0 4.749820 7.200357 3.460386 9 7 0 1.889746 7.722706 8.747284 10 7 0 -0.115162 9.158093 15.936220 11 6 0 5.141988 7.441106 1.432341 12 6 0 4.893848 5.982657 2.904675 13 6 0 4.426361 7.547103 4.820148 14 6 0 2.929925 7.315456 5.138503 15 6 0 2.021644 8.094500 4.130969 16 6 0 1.198407 7.391230 3.246305 17 6 0 0.432556 8.101836 2.334553 18 6 0 0.407864 9.498268 2.323068 19 6 0 1.253133 10.183146 3.174627 20 6 0 2.054955 9.486348 4.035990 21 6 0 2.579148 7.838789 6.473703 22 6 0 2.214450 7.117885 7.595909 23 6 0 1.759244 5.500523 9.343259 24 6 0 1.640889 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061498 6.428831 12.130130 27 6 0 0.705970 6.897849 13.384427 28 6 0 0.550900 8.274387 13.592691 29 6 0 0.755645 9.173220 12.537141 30 6 0 1.110419 8.693788 11.287468 31 6 0 0.183577 8.762084 14.885457 32 1 0 5.323332 7.910847 0.475003 33 1 0 4.805648 5.068007 3.472753 34 1 0 1.178595 6.308534 3.205822 35 1 0 -0.319258 9.997037 1.682654 36 1 0 2.596130 8.916410 6.601153 37 1 0 1.599212 4.618043 9.947930 38 1 0 1.181560 5.359943 11.990856 39 1 0 0.549138 6.204889 14.203637 40 1 0 0.635246 10.238394 12.701897 41 1 0 1.270333 9.380669 10.464047 42 1 0 4.681292 8.595159 4.962324 43 1 0 5.015470 6.929212 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045720 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823704 5.659064 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006565 4.650313 8 N 5.300183 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604858 4.749090 4.200895 4.252278 10 N 9.343125 14.555892 11.586460 11.712372 11.627774 11 C 7.252359 5.495354 4.847935 4.596918 5.172720 12 C 5.556660 5.620058 4.973691 3.037253 3.741657 13 C 4.266693 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019726 2.345564 3.633169 2.789978 2.478392 17 C 6.301855 1.345108 4.093970 4.176474 3.809927 18 C 7.039429 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769992 6.632855 4.186568 2.862903 2.980108 23 C 1.685351 8.356834 6.605692 4.426671 4.360061 24 C 2.559463 8.496003 6.070922 4.893696 4.867577 25 C 3.989952 9.716628 7.075312 6.352774 6.303237 26 C 4.677054 10.781494 8.429561 7.296397 7.211770 27 C 6.055452 11.955323 9.444492 8.636676 8.544948 28 C 6.760643 12.169650 9.299061 9.129058 9.056293 29 C 6.313199 11.243974 8.095257 8.401958 8.359090 30 C 5.005410 9.991290 6.892867 7.019039 6.992269 31 C 8.184572 13.476624 10.543412 10.553626 10.473623 32 H 8.297043 5.787341 5.420716 5.614277 6.128196 33 H 4.994107 6.004484 5.570107 2.733115 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024805 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121785 7.673495 5.198258 5.086255 38 H 4.387434 10.811860 8.814648 7.138487 7.038172 39 H 6.741423 12.805476 10.470918 9.418900 9.309992 40 H 7.148842 11.607189 8.228087 9.035345 9.006343 41 H 4.959978 9.332159 5.951853 6.591663 6.598609 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917981 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044132 16 C 4.466330 3.853277 3.562975 5.554151 12.879488 17 C 5.175833 4.475797 4.551805 6.587129 13.653608 18 C 5.878884 4.697021 5.042466 6.827822 13.627442 19 C 5.858569 4.228432 4.604943 6.124831 12.875606 20 C 5.189944 3.492865 3.580415 5.033291 12.100935 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851542 1.340486 8.896646 23 C 8.459939 7.970565 6.814777 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286639 10.495429 9.453224 3.715341 4.829049 27 C 12.605784 11.717620 10.720579 4.856419 3.506366 28 C 13.013789 11.901024 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799147 9.570961 8.760068 2.828938 4.829960 31 C 14.417884 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010038 34 H 4.282514 4.214519 3.689688 5.763108 13.109417 35 H 6.717989 5.601588 6.056178 7.743466 14.279692 36 H 6.272141 4.752648 4.177037 2.555344 9.723836 37 H 9.177193 8.868227 7.660476 3.341390 7.707837 38 H 11.132850 10.555500 9.428071 4.074915 5.627906 39 H 13.403208 12.623071 11.578174 5.820033 3.487771 40 H 12.667371 11.238220 10.562429 4.851951 3.491562 41 H 10.205210 8.824006 8.118612 2.465724 5.649231 42 H 4.204136 2.494592 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574822 11.838738 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341058 3.969517 3.594574 2.565990 1.398191 17 C 4.840383 4.971829 4.736707 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575140 2.567058 3.605102 23 C 8.819946 7.177295 5.635649 4.726992 5.827996 24 C 9.022445 7.606580 5.685375 4.788728 5.745949 25 C 10.386093 9.031820 7.004753 6.157928 7.020544 26 C 11.494251 9.999750 8.124572 7.291089 8.226963 27 C 12.760319 11.322592 9.360005 8.550768 9.422815 28 C 13.024843 11.762095 9.617985 8.834738 9.577036 29 C 12.064693 10.958504 8.698873 7.932127 8.569138 30 C 10.721301 9.588315 7.357756 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229286 10.930836 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487365 3.741656 3.832504 2.795765 2.180895 35 H 6.034952 6.692163 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645527 7.894569 6.547236 5.672514 6.789789 38 H 11.467278 9.835015 8.168932 7.337271 8.364291 39 H 13.628224 12.107536 10.241301 9.438123 10.353624 40 H 12.455458 11.499241 9.150823 8.426984 8.943109 41 H 10.016154 9.045466 6.721315 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988591 22 C 4.475055 5.641381 6.060762 5.465134 4.278794 23 C 6.407976 7.592687 8.190927 7.761130 6.643896 24 C 6.518122 7.594727 7.960629 7.363567 6.287379 25 C 7.821829 8.807584 9.052848 8.396684 7.400254 26 C 8.936851 9.957302 10.296949 9.712500 8.709218 27 C 10.162058 11.118635 11.366825 10.739300 9.793536 28 C 10.404178 11.260082 11.336787 10.614732 9.749951 29 C 9.470542 10.263774 10.225160 9.429959 8.605569 30 C 8.146454 8.998033 9.027804 8.249652 7.355558 31 C 11.763460 12.570725 12.585941 11.845122 11.033474 32 H 4.996511 5.235847 5.486080 5.386820 5.083810 33 H 4.296607 5.442752 6.347401 6.234893 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263813 8.453485 9.130960 8.773128 7.671970 38 H 8.977392 10.065941 10.544689 10.049592 9.003884 39 H 11.040474 12.020281 12.329405 11.745688 10.789647 40 H 9.890991 10.587152 10.407669 9.547445 8.813574 41 H 7.487245 8.271999 8.187382 7.333479 6.476629 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358258 33 H 4.651907 5.283628 6.628008 7.230450 8.675842 34 H 3.870694 4.582675 6.217569 6.558851 7.926761 35 H 6.001078 7.048104 9.122701 8.859001 9.887613 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110852 43 H 2.776042 3.502007 5.234148 5.407108 6.721360 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498063 13.747705 13.963595 12.959650 11.630607 33 H 9.529989 10.881036 11.436647 10.743297 9.373941 34 H 8.925887 10.206598 10.589882 9.770303 8.426570 35 H 11.126021 12.148561 12.065391 10.938646 9.797698 36 H 6.254017 7.325305 7.312780 6.220072 4.921224 37 H 2.886190 4.219586 5.268026 5.307095 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317051 9.466565 9.573205 8.551182 7.264180 43 H 7.733756 8.983261 9.337802 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855332 4.163681 0.000000 34 H 11.975969 5.215710 3.842613 0.000000 35 H 13.269965 6.135913 7.332424 4.262471 0.000000 36 H 8.629827 6.780745 5.429462 4.509844 5.818838 37 H 6.599718 10.698035 7.239586 6.963526 10.046337 38 H 4.577036 12.501049 9.261604 8.836099 11.402373 39 H 2.671658 14.634842 11.600096 11.016301 13.111426 40 H 2.674216 13.300096 11.371115 10.291475 11.063139 41 H 4.594840 10.879714 8.942914 7.882148 8.945366 42 H 10.896141 4.584380 3.830807 4.536831 6.142230 43 H 10.712059 5.131587 2.761813 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110380 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083285 8.492055 10.401440 8.886603 43 H 3.318042 6.064238 7.698144 9.807351 9.053711 41 42 43 41 H 0.000000 42 H 6.520785 0.000000 43 H 6.682332 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660658654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2981 2943. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000835 0.000000139 0.000000304 2 9 -0.000001373 -0.000001472 0.000000670 3 9 -0.000001301 -0.000000067 -0.000000563 4 8 0.000000017 -0.000000055 0.000000083 5 1 0.000000016 -0.000000367 0.000000349 6 7 -0.000001014 0.000000149 -0.000000626 7 7 -0.000001302 0.000000186 -0.000000795 8 7 -0.000000816 0.000000274 -0.000000672 9 7 0.000000447 0.000000196 0.000000040 10 7 0.000001923 0.000000575 0.000000377 11 6 -0.000001377 0.000000109 -0.000000746 12 6 -0.000000534 0.000000252 -0.000000442 13 6 -0.000000580 0.000000347 -0.000000585 14 6 -0.000000416 -0.000000002 -0.000000176 15 6 -0.000000872 -0.000000479 -0.000000017 16 6 -0.000000885 -0.000000760 0.000000291 17 6 -0.000001340 -0.000001072 0.000000405 18 6 -0.000001748 -0.000001137 0.000000223 19 6 -0.000001778 -0.000000809 -0.000000155 20 6 -0.000001263 -0.000000406 -0.000000229 21 6 -0.000000167 0.000000050 -0.000000198 22 6 0.000000315 0.000000072 0.000000094 23 6 0.000001267 0.000000205 0.000000362 24 6 0.000000933 0.000000233 0.000000276 25 6 0.000001171 0.000000338 0.000000259 26 6 0.000001706 0.000000396 0.000000434 27 6 0.000001887 0.000000498 0.000000497 28 6 0.000001563 0.000000429 0.000000323 29 6 0.000001021 0.000000360 0.000000182 30 6 0.000000848 0.000000263 0.000000102 31 6 0.000001756 0.000000526 0.000000373 32 1 -0.000001785 0.000000028 -0.000000875 33 1 -0.000000177 0.000000280 -0.000000342 34 1 -0.000000615 -0.000000787 0.000000433 35 1 -0.000002062 -0.000001436 0.000000333 36 1 -0.000000466 0.000000095 -0.000000286 37 1 0.000001655 0.000000242 0.000000556 38 1 0.000001973 0.000000403 0.000000561 39 1 0.000002313 0.000000533 0.000000610 40 1 0.000000763 0.000000353 0.000000041 41 1 0.000000423 0.000000232 -0.000000012 42 1 -0.000000797 0.000000461 -0.000000804 43 1 -0.000000164 0.000000623 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000012 Search for a local minimum. Step number 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 24 123 DE= 3.41D-11 DEPred=-1.77D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.48639947D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001303 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 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2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06449 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07663 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.359939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413154 1.487263 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742701 5.923939 5.048035 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749822 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929930 7.315455 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838788 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061475 6.428830 12.130124 27 6 0 0.705946 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755664 9.173223 12.537144 30 6 0 1.110440 8.693790 11.287472 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323326 7.910854 0.474999 33 1 0 4.805656 5.068012 3.472750 34 1 0 1.178596 6.308528 3.205828 35 1 0 -0.319270 9.997027 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599217 4.618042 9.947930 38 1 0 1.181519 5.359940 11.990846 39 1 0 0.549097 6.204889 14.203626 40 1 0 0.635282 10.238398 12.701903 41 1 0 1.270371 9.380672 10.464055 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015477 6.929217 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475174 3.704112 2.859796 3.634221 9 N 2.600468 7.604852 4.749090 4.200895 4.252278 10 N 9.343125 14.555881 11.586459 11.712372 11.627775 11 C 7.252362 5.495356 4.847932 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809926 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605692 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352774 6.303237 26 C 4.677054 10.781475 8.429562 7.296398 7.211767 27 C 6.055453 11.955305 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243972 8.095255 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992272 31 C 8.184572 13.476613 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128195 33 H 4.994112 6.004485 5.570106 2.733116 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973290 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673495 5.198258 5.086254 38 H 4.387434 10.811835 8.814650 7.138487 7.038166 39 H 6.741423 12.805453 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332167 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362254 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853278 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551807 6.587123 13.653599 18 C 5.878884 4.697023 5.042467 6.827816 13.627431 19 C 5.858568 4.228432 4.604944 6.124826 12.875597 20 C 5.189942 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814781 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291820 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495435 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892655 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760065 2.828937 4.829960 31 C 14.417886 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743459 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868229 7.660480 3.341391 7.707839 38 H 11.132861 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578184 5.820033 3.487771 40 H 12.667367 11.238213 10.562424 4.851950 3.491562 41 H 10.205205 8.823998 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989549 43 H 3.978243 3.228778 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726993 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999758 8.124580 7.291090 8.226957 27 C 12.760324 11.322599 9.360013 8.550769 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698871 7.932126 8.569136 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795766 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547240 5.672514 6.789785 38 H 11.467287 9.835027 8.168945 7.337273 8.364283 39 H 13.628231 12.107545 10.241311 9.438124 10.353617 40 H 12.455452 11.499237 9.150817 8.426982 8.943108 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592680 8.190919 7.761125 6.643893 24 C 6.518117 7.594719 7.960621 7.363562 6.287376 25 C 7.821823 8.807575 9.052839 8.396678 7.400250 26 C 8.936840 9.957287 10.296933 9.712489 8.709212 27 C 10.162047 11.118620 11.366809 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614724 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763453 12.570715 12.585930 11.845114 11.033469 32 H 4.996512 5.235849 5.486082 5.386820 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130952 8.773123 7.671967 38 H 8.977377 10.065921 10.544669 10.049579 9.003877 39 H 11.040460 12.020262 12.329385 11.745675 10.789640 40 H 9.890993 10.587155 10.407670 9.547445 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776043 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630604 33 H 9.529997 10.881045 11.436651 10.743297 9.373941 34 H 8.925876 10.206588 10.589877 9.770303 8.426571 35 H 11.126002 12.148542 12.065378 10.938641 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317060 9.466573 9.573207 8.551179 7.264176 43 H 7.733769 8.983274 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975963 5.215712 3.842615 0.000000 35 H 13.269951 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239591 6.963520 10.046327 38 H 4.577036 12.501058 9.261617 8.836084 11.402349 39 H 2.671658 14.634848 11.600107 11.016287 13.111402 40 H 2.674216 13.300090 11.371112 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882154 8.945372 42 H 10.896142 4.584380 3.830807 4.536833 6.142232 43 H 10.712064 5.131587 2.761812 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492070 10.401451 8.886594 43 H 3.318041 6.064244 7.698164 9.807368 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661942440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000017 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3466 1168. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2458 2019. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 0.000000874 0.000000115 0.000000291 2 9 -0.000001378 -0.000001462 0.000000694 3 9 -0.000001288 -0.000000054 -0.000000569 4 8 -0.000000016 -0.000000104 0.000000062 5 1 0.000000027 -0.000000369 0.000000352 6 7 -0.000000912 0.000000130 -0.000000556 7 7 -0.000001335 0.000000184 -0.000000799 8 7 -0.000000767 0.000000273 -0.000000593 9 7 0.000000444 0.000000157 0.000000064 10 7 0.000001921 0.000000579 0.000000387 11 6 -0.000001415 0.000000107 -0.000000777 12 6 -0.000000644 0.000000238 -0.000000531 13 6 -0.000000507 0.000000382 -0.000000589 14 6 -0.000000372 -0.000000040 -0.000000153 15 6 -0.000000875 -0.000000382 -0.000000039 16 6 -0.000000922 -0.000000792 0.000000273 17 6 -0.000001354 -0.000001154 0.000000375 18 6 -0.000001756 -0.000001138 0.000000179 19 6 -0.000001700 -0.000000748 -0.000000090 20 6 -0.000001321 -0.000000431 -0.000000214 21 6 -0.000000199 0.000000071 -0.000000114 22 6 0.000000318 0.000000130 0.000000022 23 6 0.000001224 0.000000222 0.000000413 24 6 0.000000967 0.000000235 0.000000221 25 6 0.000001172 0.000000293 0.000000279 26 6 0.000001706 0.000000398 0.000000461 27 6 0.000001911 0.000000455 0.000000462 28 6 0.000001558 0.000000463 0.000000335 29 6 0.000001023 0.000000358 0.000000144 30 6 0.000000822 0.000000316 0.000000141 31 6 0.000001760 0.000000516 0.000000350 32 1 -0.000001782 0.000000031 -0.000000876 33 1 -0.000000179 0.000000295 -0.000000355 34 1 -0.000000600 -0.000000794 0.000000433 35 1 -0.000002075 -0.000001423 0.000000317 36 1 -0.000000462 0.000000073 -0.000000300 37 1 0.000001653 0.000000259 0.000000555 38 1 0.000001982 0.000000415 0.000000562 39 1 0.000002318 0.000000531 0.000000616 40 1 0.000000757 0.000000351 0.000000038 41 1 0.000000416 0.000000227 -0.000000010 42 1 -0.000000803 0.000000459 -0.000000796 43 1 -0.000000190 0.000000629 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000814 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 0.000000008 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 124 DE= -2.00D-11 DEPred=-1.36D-12 R= 1.47D+01 Trust test= 1.47D+01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.24809692D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000912 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00001 0.00001 -3.08789 D80 0.05417 0.00000 0.00000 0.00001 0.00001 0.05418 D81 0.06447 0.00000 0.00000 0.00001 0.00001 0.06449 D82 -3.07665 0.00000 0.00000 0.00001 0.00001 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.747885D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353021 7.413161 1.487256 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742694 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989638 6 7 0 5.148898 6.094980 1.614906 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115163 9.158094 15.936219 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893849 5.982658 2.904675 13 6 0 4.426362 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101834 2.334555 18 6 0 0.407861 9.498266 2.323070 19 6 0 1.253131 10.183145 3.174628 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061491 6.428831 12.130129 27 6 0 0.705963 6.897849 13.384424 28 6 0 0.550900 8.274388 13.592690 29 6 0 0.755651 9.173221 12.537142 30 6 0 1.110426 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323330 7.910848 0.475002 33 1 0 4.805651 5.068009 3.472753 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319261 9.997034 1.682657 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181548 5.359942 11.990853 39 1 0 0.549126 6.204889 14.203634 40 1 0 0.635256 10.238395 12.701899 41 1 0 1.270344 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501582 5.408289 3.607154 4.006565 4.650312 8 N 5.300184 5.475173 3.704114 2.859795 3.634221 9 N 2.600468 7.604856 4.749090 4.200895 4.252278 10 N 9.343125 14.555888 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847935 4.596917 5.172720 12 C 5.556661 5.620059 4.973691 3.037253 3.741657 13 C 4.266694 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176474 3.809927 18 C 7.039428 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496001 6.070922 4.893696 4.867577 25 C 3.989952 9.716625 7.075312 6.352774 6.303237 26 C 4.677054 10.781488 8.429561 7.296398 7.211769 27 C 6.055452 11.955317 9.444492 8.636676 8.544947 28 C 6.760643 12.169647 9.299061 9.129058 9.056293 29 C 6.313199 11.243974 8.095256 8.401958 8.359091 30 C 5.005410 9.991290 6.892866 7.019039 6.992270 31 C 8.184572 13.476621 10.543412 10.553626 10.473623 32 H 8.297044 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198258 5.086254 38 H 4.387434 10.811852 8.814649 7.138487 7.038170 39 H 6.741423 12.805469 10.470918 9.418900 9.309991 40 H 7.148842 11.607190 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598610 42 H 4.929372 6.230371 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934592 6.033586 0.000000 10 N 15.562552 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678424 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466330 3.853277 3.562976 5.554150 12.879486 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697022 5.042467 6.827820 13.627439 19 C 5.858569 4.228432 4.604944 6.124829 12.875603 20 C 5.189944 3.492865 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495430 9.453226 3.715341 4.829049 27 C 12.605786 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111038 4.213454 3.508884 30 C 10.799146 9.570960 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282514 4.214520 3.689689 5.763107 13.109415 35 H 6.717990 5.601588 6.056179 7.743464 14.279688 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660477 3.341391 7.707837 38 H 11.132853 10.555503 9.428074 4.074915 5.627906 39 H 13.403210 12.623073 11.578177 5.820033 3.487771 40 H 12.667370 11.238218 10.562428 4.851950 3.491562 41 H 10.205209 8.824004 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386093 9.031821 7.004754 6.157928 7.020543 26 C 11.494252 9.999752 8.124575 7.291089 8.226961 27 C 12.760320 11.322594 9.360007 8.550768 9.422813 28 C 13.024844 11.762096 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357756 6.558977 7.239127 31 C 14.398513 13.170080 10.990352 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034953 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894570 6.547237 5.672514 6.789788 38 H 11.467280 9.835018 8.168935 7.337272 8.364288 39 H 13.628226 12.107538 10.241304 9.438123 10.353622 40 H 12.455456 11.499240 9.150821 8.426983 8.943108 41 H 10.016152 9.045464 6.721312 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060761 5.465133 4.278794 23 C 6.407975 7.592685 8.190925 7.761128 6.643895 24 C 6.518121 7.594725 7.960627 7.363565 6.287378 25 C 7.821827 8.807581 9.052846 8.396682 7.400253 26 C 8.936848 9.957297 10.296944 9.712496 8.709216 27 C 10.162055 11.118631 11.366820 10.739297 9.793534 28 C 10.404176 11.260079 11.336784 10.614730 9.749950 29 C 9.470541 10.263774 10.225159 9.429957 8.605569 30 C 8.146453 8.998033 9.027803 8.249651 7.355557 31 C 11.763458 12.570722 12.585937 11.845119 11.033472 32 H 4.996511 5.235847 5.486081 5.386821 5.083810 33 H 4.296607 5.442753 6.347401 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453483 9.130957 8.773126 7.671969 38 H 8.977388 10.065935 10.544683 10.049588 9.003882 39 H 11.040470 12.020275 12.329399 11.745684 10.789645 40 H 9.890992 10.587153 10.407670 9.547445 8.813574 41 H 7.487247 8.272001 8.187384 7.333480 6.476629 42 H 4.065053 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230451 8.675843 34 H 3.870694 4.582674 6.217568 6.558850 7.926760 35 H 6.001077 7.048103 9.122698 8.858998 9.887610 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502008 5.234149 5.407110 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630607 33 H 9.529991 10.881039 11.436648 10.743297 9.373941 34 H 8.925884 10.206595 10.589881 9.770303 8.426570 35 H 11.126015 12.148555 12.065387 10.938644 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264179 43 H 7.733760 8.983265 9.337803 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975967 5.215710 3.842614 0.000000 35 H 13.269960 6.135914 7.332425 4.262471 0.000000 36 H 8.629827 6.780745 5.429462 4.509844 5.818837 37 H 6.599719 10.698036 7.239587 6.963524 10.046334 38 H 4.577036 12.501052 9.261608 8.836094 11.402366 39 H 2.671658 14.634844 11.600100 11.016297 13.111419 40 H 2.674216 13.300095 11.371114 10.291476 11.063139 41 H 4.594840 10.879712 8.942912 7.882150 8.945368 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492060 10.401443 8.886600 43 H 3.318042 6.064240 7.698150 9.807356 9.053709 41 42 43 41 H 0.000000 42 H 6.520781 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661000081 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2844 1374. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000842 0.000000136 0.000000318 2 9 -0.000001375 -0.000001473 0.000000675 3 9 -0.000001278 -0.000000042 -0.000000544 4 8 -0.000000013 -0.000000073 0.000000088 5 1 0.000000036 -0.000000371 0.000000347 6 7 -0.000000997 0.000000132 -0.000000610 7 7 -0.000001305 0.000000175 -0.000000784 8 7 -0.000000815 0.000000279 -0.000000660 9 7 0.000000451 0.000000172 0.000000027 10 7 0.000001918 0.000000581 0.000000394 11 6 -0.000001385 0.000000121 -0.000000754 12 6 -0.000000552 0.000000252 -0.000000456 13 6 -0.000000555 0.000000351 -0.000000590 14 6 -0.000000403 0.000000013 -0.000000154 15 6 -0.000000879 -0.000000486 -0.000000027 16 6 -0.000000885 -0.000000750 0.000000294 17 6 -0.000001343 -0.000001117 0.000000402 18 6 -0.000001783 -0.000001187 0.000000190 19 6 -0.000001753 -0.000000658 -0.000000139 20 6 -0.000001275 -0.000000493 -0.000000227 21 6 -0.000000185 0.000000042 -0.000000153 22 6 0.000000318 0.000000104 0.000000065 23 6 0.000001260 0.000000202 0.000000354 24 6 0.000000948 0.000000245 0.000000239 25 6 0.000001171 0.000000325 0.000000267 26 6 0.000001699 0.000000384 0.000000467 27 6 0.000001883 0.000000536 0.000000503 28 6 0.000001551 0.000000450 0.000000361 29 6 0.000001016 0.000000331 0.000000210 30 6 0.000000837 0.000000305 0.000000128 31 6 0.000001788 0.000000485 0.000000265 32 1 -0.000001786 0.000000029 -0.000000877 33 1 -0.000000176 0.000000287 -0.000000348 34 1 -0.000000610 -0.000000782 0.000000434 35 1 -0.000002064 -0.000001427 0.000000327 36 1 -0.000000463 0.000000075 -0.000000293 37 1 0.000001656 0.000000250 0.000000555 38 1 0.000001971 0.000000406 0.000000558 39 1 0.000002313 0.000000534 0.000000595 40 1 0.000000770 0.000000343 0.000000032 41 1 0.000000427 0.000000228 -0.000000012 42 1 -0.000000801 0.000000452 -0.000000803 43 1 -0.000000174 0.000000633 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000016 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 Trust test= 0.00D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.00269318D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 -0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00002 -0.00002 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05416 D81 0.06449 -0.00000 0.00000 -0.00003 -0.00003 0.06446 D82 -3.07663 -0.00000 0.00000 -0.00003 -0.00003 -3.07666 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-2.464960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198793 5.352530 7.722980 2 9 0 -0.353029 7.413147 1.487269 3 9 0 2.966461 10.152437 4.811429 4 8 0 2.742706 5.923939 5.048036 5 1 0 1.796881 5.734399 4.989639 6 7 0 5.148899 6.094988 1.614900 7 7 0 4.904315 8.154315 2.517140 8 7 0 4.749823 7.200366 3.460381 9 7 0 1.889752 7.722705 8.747284 10 7 0 -0.115170 9.158097 15.936214 11 6 0 5.141983 7.441117 1.432335 12 6 0 4.893854 5.982666 2.904670 13 6 0 4.426366 7.547110 4.820144 14 6 0 2.929933 7.315455 5.138503 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198406 7.391220 3.246314 17 6 0 0.432548 8.101823 2.334564 18 6 0 0.407850 9.498255 2.323079 19 6 0 1.253120 10.183138 3.174634 20 6 0 2.054949 9.486343 4.035993 21 6 0 2.579157 7.838788 6.473704 22 6 0 2.214459 7.117884 7.595910 23 6 0 1.759249 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061460 6.428830 12.130120 27 6 0 0.705930 6.897849 13.384415 28 6 0 0.550896 8.274390 13.592687 29 6 0 0.755678 9.173224 12.537146 30 6 0 1.110454 8.693791 11.287474 31 6 0 0.183571 8.762088 14.885452 32 1 0 5.323322 7.910858 0.474997 33 1 0 4.805661 5.068016 3.472748 34 1 0 1.178597 6.308525 3.205831 35 1 0 -0.319278 9.997020 1.682670 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599220 4.618042 9.947930 38 1 0 1.181492 5.359939 11.990839 39 1 0 0.549069 6.204888 14.203619 40 1 0 0.635306 10.238400 12.701908 41 1 0 1.270396 9.380674 10.464060 42 1 0 4.681294 8.595166 4.962319 43 1 0 5.015481 6.929221 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823709 5.659067 5.607470 4.195884 4.770211 7 N 6.501586 5.408292 3.607151 4.006565 4.650311 8 N 5.300189 5.475175 3.704111 2.859796 3.634220 9 N 2.600468 7.604847 4.749090 4.200895 4.252279 10 N 9.343125 14.555873 11.586458 11.712372 11.627775 11 C 7.252363 5.495358 4.847931 4.596918 5.172718 12 C 5.556666 5.620061 4.973688 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618354 2.364492 2.464193 2.521483 16 C 5.019718 2.345564 3.633169 2.789979 2.478389 17 C 6.301846 1.345108 4.093970 4.176475 3.809924 18 C 7.039421 2.371748 3.628544 5.064848 4.817319 19 C 6.701979 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691255 22 C 1.769991 6.632848 4.186568 2.862903 2.980109 23 C 1.685351 8.356820 6.605691 4.426671 4.360060 24 C 2.559463 8.495989 6.070922 4.893696 4.867577 25 C 3.989952 9.716612 7.075311 6.352774 6.303237 26 C 4.677054 10.781463 8.429562 7.296397 7.211764 27 C 6.055453 11.955293 9.444492 8.636676 8.544943 28 C 6.760643 12.169633 9.299059 9.129058 9.056294 29 C 6.313200 11.243971 8.095253 8.401958 8.359096 30 C 5.005410 9.991289 6.892863 7.019039 6.992275 31 C 8.184572 13.476606 10.543410 10.553626 10.473623 32 H 8.297047 5.787345 5.420712 5.614278 6.128194 33 H 4.994114 6.004485 5.570105 2.733115 3.434790 34 H 4.728568 2.553336 4.533217 2.447052 1.973288 35 H 8.024794 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121769 7.673494 5.198258 5.086253 38 H 4.387435 10.811818 8.814651 7.138487 7.038162 39 H 6.741423 12.805437 10.470919 9.418899 9.309984 40 H 7.148842 11.607195 8.228081 9.035345 9.006351 41 H 4.959978 9.332173 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934592 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796213 14.317641 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387243 2.478173 3.777714 11.369192 15 C 4.484235 3.304213 2.948239 4.633136 12.044125 16 C 4.466331 3.853280 3.562977 5.554144 12.879476 17 C 5.175835 4.475801 4.551807 6.587120 13.653593 18 C 5.878885 4.697024 5.042468 6.827812 13.627425 19 C 5.858568 4.228433 4.604944 6.124823 12.875592 20 C 5.189942 3.492864 3.580414 5.033286 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459944 7.970569 6.814783 2.304412 7.769064 24 C 8.869263 8.021127 7.003905 1.338563 6.855551 25 C 10.291821 9.329589 8.367549 2.436251 5.384959 26 C 11.286650 10.495438 9.453236 3.715341 4.829049 27 C 12.605794 11.717629 10.720590 4.856419 3.506366 28 C 13.013793 11.901026 11.020351 5.057156 2.591660 29 C 12.168459 10.892653 10.111035 4.213453 3.508884 30 C 10.799144 9.570955 8.760064 2.828937 4.829960 31 C 14.417887 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585638 14.010044 34 H 4.282517 4.214524 3.689692 5.763102 13.109407 35 H 6.717991 5.601591 6.056180 7.743455 14.279670 36 H 6.272140 4.752646 4.177035 2.555344 9.723834 37 H 9.177199 8.868231 7.660482 3.341391 7.707839 38 H 11.132867 10.555517 9.428090 4.074917 5.627906 39 H 13.403222 12.623083 11.578189 5.820033 3.487771 40 H 12.667364 11.238209 10.562420 4.851949 3.491562 41 H 10.205202 8.823993 8.118600 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978243 3.228778 2.077004 4.574828 11.838746 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840386 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575143 2.567058 3.605099 23 C 8.819951 7.177301 5.635655 4.726993 5.827991 24 C 9.022448 7.606585 5.685380 4.788728 5.745944 25 C 10.386096 9.031825 7.004758 6.157928 7.020538 26 C 11.494260 9.999762 8.124586 7.291090 8.226953 27 C 12.760327 11.322603 9.360017 8.550769 9.422805 28 C 13.024845 11.762100 9.617989 8.834738 9.577030 29 C 12.064689 10.958502 8.698869 7.932125 8.569135 30 C 10.721296 9.588312 7.357752 6.558975 7.239125 31 C 14.398514 13.170084 10.990355 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487369 3.741660 3.832506 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645532 7.894576 6.547242 5.672514 6.789783 38 H 11.467293 9.835034 8.168953 7.337274 8.364278 39 H 13.628236 12.107551 10.241318 9.438124 10.353612 40 H 12.455449 11.499234 9.150813 8.426981 8.943109 41 H 10.016143 9.045457 6.721301 5.948171 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969516 4.258898 2.988589 22 C 4.475049 5.641374 6.060755 5.465129 4.278791 23 C 6.407967 7.592675 8.190915 7.761121 6.643891 24 C 6.518113 7.594715 7.960616 7.363558 6.287374 25 C 7.821819 8.807570 9.052834 8.396674 7.400248 26 C 8.936832 9.957276 10.296923 9.712482 8.709208 27 C 10.162040 11.118610 11.366799 10.739282 9.793526 28 C 10.404167 11.260067 11.336771 10.614720 9.749944 29 C 9.470539 10.263771 10.225155 9.429953 8.605566 30 C 8.146453 8.998032 9.027801 8.249648 7.355555 31 C 11.763448 12.570709 12.585923 11.845109 11.033466 32 H 4.996513 5.235850 5.486083 5.386820 5.083808 33 H 4.296608 5.442754 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682864 37 H 7.263803 8.453472 9.130947 8.773119 7.671965 38 H 8.977367 10.065907 10.544656 10.049570 9.003873 39 H 11.040451 12.020249 12.329373 11.745666 10.789636 40 H 9.890995 10.587156 10.407672 9.547445 8.813573 41 H 7.487254 8.272010 8.187391 7.333484 6.476630 42 H 4.065054 5.019993 5.103281 4.179695 2.924032 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283631 6.628016 7.230457 8.675849 34 H 3.870693 4.582670 6.217560 6.558843 7.926752 35 H 6.001075 7.048096 9.122687 8.858986 9.887596 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188905 5.915341 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776043 3.502013 5.234158 5.407118 6.721369 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498071 13.747712 13.963596 12.959645 11.630602 33 H 9.530003 10.881050 11.436653 10.743297 9.373940 34 H 8.925868 10.206581 10.589873 9.770302 8.426571 35 H 11.125990 12.148529 12.065371 10.938639 9.797694 36 H 6.254019 7.325305 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317066 9.466578 9.573209 8.551176 7.264173 43 H 7.733778 8.983281 9.337810 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855338 4.163681 0.000000 34 H 11.975959 5.215714 3.842616 0.000000 35 H 13.269943 6.135917 7.332426 4.262470 0.000000 36 H 8.629826 6.780743 5.429462 4.509844 5.818836 37 H 6.599721 10.698039 7.239594 6.963515 10.046321 38 H 4.577035 12.501063 9.261625 8.836073 11.402333 39 H 2.671658 14.634852 11.600114 11.016278 13.111387 40 H 2.674216 13.300087 11.371109 10.291480 11.063142 41 H 4.594839 10.879704 8.942906 7.882157 8.945376 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712067 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543066 6.332610 4.960174 4.304857 0.000000 41 H 4.110374 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492079 10.401458 8.886589 43 H 3.318041 6.064248 7.698177 9.807378 9.053700 41 42 43 41 H 0.000000 42 H 6.520767 0.000000 43 H 6.682314 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662858348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000023 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1309. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2715 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1309. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000885 0.000000101 0.000000265 2 9 -0.000001378 -0.000001456 0.000000703 3 9 -0.000001308 -0.000000070 -0.000000592 4 8 -0.000000009 -0.000000118 0.000000057 5 1 0.000000020 -0.000000367 0.000000354 6 7 -0.000000899 0.000000145 -0.000000538 7 7 -0.000001337 0.000000190 -0.000000818 8 7 -0.000000762 0.000000274 -0.000000559 9 7 0.000000441 0.000000174 0.000000075 10 7 0.000001922 0.000000579 0.000000386 11 6 -0.000001421 0.000000094 -0.000000786 12 6 -0.000000655 0.000000225 -0.000000567 13 6 -0.000000505 0.000000389 -0.000000593 14 6 -0.000000357 -0.000000048 -0.000000158 15 6 -0.000000881 -0.000000332 -0.000000049 16 6 -0.000000932 -0.000000816 0.000000274 17 6 -0.000001359 -0.000001139 0.000000355 18 6 -0.000001725 -0.000001074 0.000000208 19 6 -0.000001702 -0.000000886 -0.000000091 20 6 -0.000001331 -0.000000360 -0.000000218 21 6 -0.000000194 0.000000080 -0.000000132 22 6 0.000000313 0.000000125 0.000000025 23 6 0.000001214 0.000000226 0.000000444 24 6 0.000000965 0.000000219 0.000000240 25 6 0.000001172 0.000000291 0.000000279 26 6 0.000001707 0.000000399 0.000000452 27 6 0.000001919 0.000000409 0.000000447 28 6 0.000001558 0.000000468 0.000000336 29 6 0.000001032 0.000000378 0.000000106 30 6 0.000000825 0.000000310 0.000000132 31 6 0.000001743 0.000000535 0.000000402 32 1 -0.000001782 0.000000029 -0.000000870 33 1 -0.000000180 0.000000294 -0.000000353 34 1 -0.000000596 -0.000000799 0.000000431 35 1 -0.000002069 -0.000001431 0.000000322 36 1 -0.000000462 0.000000085 -0.000000300 37 1 0.000001650 0.000000256 0.000000559 38 1 0.000001987 0.000000417 0.000000563 39 1 0.000002320 0.000000528 0.000000627 40 1 0.000000751 0.000000361 0.000000042 41 1 0.000000412 0.000000227 -0.000000011 42 1 -0.000000802 0.000000465 -0.000000793 43 1 -0.000000190 0.000000623 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000017 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= 1.77D-11 DEPred=-2.46D-12 R=-7.19D+00 Trust test=-7.19D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.14277394D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001654 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08791 0.00000 0.00000 0.00002 0.00002 -3.08789 D80 0.05416 0.00000 0.00000 0.00002 0.00002 0.05418 D81 0.06446 0.00000 0.00000 0.00002 0.00002 0.06448 D82 -3.07666 0.00000 0.00000 0.00002 0.00002 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.210920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722979 2 9 0 -0.353022 7.413160 1.487257 3 9 0 2.966463 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796869 5.734404 4.989639 6 7 0 5.148899 6.094980 1.614906 7 7 0 4.904317 8.154308 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101833 2.334555 18 6 0 0.407861 9.498265 2.323070 19 6 0 1.253130 10.183144 3.174628 20 6 0 2.054953 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061489 6.428831 12.130128 27 6 0 0.705960 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755652 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475002 33 1 0 4.805652 5.068009 3.472753 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997033 1.682658 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599215 4.618043 9.947930 38 1 0 1.181544 5.359942 11.990852 39 1 0 0.549122 6.204889 14.203633 40 1 0 0.635260 10.238395 12.701899 41 1 0 1.270348 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659066 5.607474 4.195884 4.770214 7 N 6.501582 5.408289 3.607154 4.006564 4.650312 8 N 5.300184 5.475173 3.704114 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555888 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847935 4.596917 5.172720 12 C 5.556661 5.620060 4.973691 3.037253 3.741657 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392891 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303236 26 C 4.677054 10.781487 8.429561 7.296398 7.211768 27 C 6.055452 11.955316 9.444492 8.636676 8.544946 28 C 6.760643 12.169646 9.299061 9.129059 9.056293 29 C 6.313199 11.243974 8.095256 8.401958 8.359091 30 C 5.005410 9.991290 6.892866 7.019039 6.992270 31 C 8.184572 13.476620 10.543412 10.553626 10.473622 32 H 8.297044 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004486 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198259 5.086254 38 H 4.387434 10.811850 8.814649 7.138487 7.038170 39 H 6.741423 12.805467 10.470918 9.418900 9.309990 40 H 7.148842 11.607190 8.228086 9.035345 9.006344 41 H 4.959978 9.332162 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934592 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317637 13 C 3.592256 2.429190 1.440074 4.678424 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879485 17 C 5.175835 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697022 5.042467 6.827820 13.627438 19 C 5.858570 4.228432 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717622 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282515 4.214520 3.689689 5.763107 13.109415 35 H 6.717991 5.601588 6.056179 7.743464 14.279687 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868228 7.660478 3.341391 7.707837 38 H 11.132854 10.555504 9.428075 4.074916 5.627906 39 H 13.403211 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819947 7.177296 5.635650 4.726993 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004754 6.157928 7.020543 26 C 11.494253 9.999753 8.124575 7.291090 8.226961 27 C 12.760321 11.322594 9.360008 8.550768 9.422813 28 C 13.024844 11.762096 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239127 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789788 38 H 11.467281 9.835020 8.168937 7.337272 8.364288 39 H 13.628227 12.107539 10.241305 9.438123 10.353622 40 H 12.455456 11.499239 9.150820 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278794 23 C 6.407974 7.592685 8.190925 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287378 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936847 9.957296 10.296943 9.712496 8.709215 27 C 10.162054 11.118630 11.366819 10.739296 9.793534 28 C 10.404176 11.260079 11.336783 10.614729 9.749950 29 C 9.470541 10.263774 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027804 8.249651 7.355557 31 C 11.763457 12.570721 12.585936 11.845119 11.033472 32 H 4.996511 5.235848 5.486081 5.386821 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453483 9.130957 8.773126 7.671969 38 H 8.977387 10.065934 10.544681 10.049587 9.003881 39 H 11.040469 12.020274 12.329397 11.745683 10.789645 40 H 9.890992 10.587153 10.407670 9.547445 8.813574 41 H 7.487247 8.272002 8.187385 7.333480 6.476629 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926759 35 H 6.001077 7.048103 9.122698 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502008 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881039 11.436648 10.743297 9.373941 34 H 8.925883 10.206594 10.589880 9.770303 8.426571 35 H 11.126014 12.148554 12.065386 10.938645 9.797697 36 H 6.254018 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264178 43 H 7.733761 8.983266 9.337804 8.524619 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046334 38 H 4.577036 12.501053 9.261609 8.836093 11.402364 39 H 2.671658 14.634844 11.600101 11.016295 13.111417 40 H 2.674216 13.300094 11.371113 10.291476 11.063139 41 H 4.594840 10.879712 8.942912 7.882151 8.945369 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492061 10.401444 8.886599 43 H 3.318042 6.064240 7.698152 9.807357 9.053708 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682327 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660844661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000022 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1785 1292. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3223 1011. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000837 0.000000133 0.000000304 2 9 -0.000001368 -0.000001470 0.000000677 3 9 -0.000001288 -0.000000059 -0.000000546 4 8 -0.000000008 -0.000000066 0.000000091 5 1 0.000000036 -0.000000366 0.000000347 6 7 -0.000001028 0.000000139 -0.000000604 7 7 -0.000001295 0.000000212 -0.000000798 8 7 -0.000000831 0.000000266 -0.000000677 9 7 0.000000446 0.000000192 0.000000039 10 7 0.000001919 0.000000578 0.000000385 11 6 -0.000001373 0.000000105 -0.000000737 12 6 -0.000000518 0.000000233 -0.000000464 13 6 -0.000000575 0.000000350 -0.000000583 14 6 -0.000000410 -0.000000007 -0.000000178 15 6 -0.000000875 -0.000000466 -0.000000022 16 6 -0.000000888 -0.000000762 0.000000284 17 6 -0.000001348 -0.000001097 0.000000400 18 6 -0.000001755 -0.000001124 0.000000224 19 6 -0.000001755 -0.000000804 -0.000000137 20 6 -0.000001284 -0.000000414 -0.000000256 21 6 -0.000000171 0.000000047 -0.000000172 22 6 0.000000317 0.000000082 0.000000084 23 6 0.000001264 0.000000210 0.000000362 24 6 0.000000939 0.000000234 0.000000259 25 6 0.000001170 0.000000329 0.000000267 26 6 0.000001707 0.000000393 0.000000435 27 6 0.000001888 0.000000496 0.000000500 28 6 0.000001562 0.000000433 0.000000321 29 6 0.000001019 0.000000364 0.000000180 30 6 0.000000843 0.000000274 0.000000114 31 6 0.000001766 0.000000518 0.000000350 32 1 -0.000001787 0.000000031 -0.000000873 33 1 -0.000000177 0.000000290 -0.000000344 34 1 -0.000000612 -0.000000785 0.000000438 35 1 -0.000002064 -0.000001437 0.000000327 36 1 -0.000000465 0.000000093 -0.000000290 37 1 0.000001657 0.000000245 0.000000553 38 1 0.000001973 0.000000408 0.000000565 39 1 0.000002315 0.000000535 0.000000608 40 1 0.000000764 0.000000348 0.000000039 41 1 0.000000421 0.000000232 -0.000000010 42 1 -0.000000800 0.000000458 -0.000000805 43 1 -0.000000168 0.000000629 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000010 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= -2.73D-11 DEPred=-2.21D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.67857984D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00001 -0.00001 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00001 -0.00001 0.05416 D81 0.06448 -0.00000 0.00000 -0.00001 -0.00001 0.06447 D82 -3.07664 -0.00000 0.00000 -0.00001 -0.00001 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.869852D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353026 7.413152 1.487264 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742702 5.923939 5.048036 5 1 0 1.796876 5.734401 4.989639 6 7 0 5.148898 6.094985 1.614902 7 7 0 4.904316 8.154312 2.517141 8 7 0 4.749822 7.200363 3.460382 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893853 5.982663 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315455 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246311 17 6 0 0.432550 8.101827 2.334560 18 6 0 0.407854 9.498259 2.323076 19 6 0 1.253124 10.183140 3.174631 20 6 0 2.054951 9.486345 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061472 6.428830 12.130124 27 6 0 0.705943 6.897849 13.384419 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755667 9.173223 12.537145 30 6 0 1.110443 8.693790 11.287472 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323325 7.910854 0.474999 33 1 0 4.805657 5.068013 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319271 9.997026 1.682665 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181514 5.359940 11.990845 39 1 0 0.549091 6.204889 14.203625 40 1 0 0.635287 10.238398 12.701904 41 1 0 1.270376 9.380672 10.464056 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929218 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475174 3.704112 2.859796 3.634221 9 N 2.600468 7.604851 4.749090 4.200895 4.252278 10 N 9.343125 14.555880 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847932 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875089 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605692 4.426671 4.360061 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716617 7.075312 6.352774 6.303237 26 C 4.677054 10.781473 8.429562 7.296398 7.211766 27 C 6.055453 11.955302 9.444492 8.636676 8.544945 28 C 6.760643 12.169639 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992273 31 C 8.184572 13.476612 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420713 5.614278 6.128195 33 H 4.994112 6.004485 5.570106 2.733116 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121774 7.673495 5.198258 5.086253 38 H 4.387434 10.811832 8.814651 7.138487 7.038165 39 H 6.741423 12.805450 10.470919 9.418900 9.309987 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332168 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044127 16 C 4.466331 3.853279 3.562977 5.554146 12.879480 17 C 5.175834 4.475799 4.551807 6.587123 13.653598 18 C 5.878885 4.697023 5.042467 6.827815 13.627430 19 C 5.858568 4.228432 4.604944 6.124826 12.875596 20 C 5.189943 3.492864 3.580414 5.033288 12.100929 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021126 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367547 2.436251 5.384959 26 C 11.286646 10.495435 9.453232 3.715341 4.829049 27 C 12.605791 11.717626 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111036 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417886 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214522 3.689691 5.763104 13.109410 35 H 6.717990 5.601590 6.056179 7.743459 14.279677 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660480 3.341391 7.707839 38 H 11.132862 10.555512 9.428084 4.074916 5.627906 39 H 13.403217 12.623079 11.578185 5.820033 3.487771 40 H 12.667366 11.238212 10.562423 4.851949 3.491562 41 H 10.205204 8.823997 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969519 3.594575 2.565990 1.398191 17 C 4.840384 4.971831 4.736708 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726993 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004757 6.157928 7.020540 26 C 11.494257 9.999758 8.124581 7.291090 8.226956 27 C 12.760324 11.322600 9.360013 8.550769 9.422809 28 C 13.024844 11.762099 9.617988 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932125 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170083 10.990354 10.229285 10.930831 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487368 3.741659 3.832505 2.795766 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547240 5.672514 6.789785 38 H 11.467288 9.835028 8.168946 7.337274 8.364282 39 H 13.628232 12.107546 10.241312 9.438124 10.353616 40 H 12.455452 11.499236 9.150816 8.426982 8.943109 41 H 10.016146 9.045459 6.721305 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190919 7.761124 6.643893 24 C 6.518116 7.594719 7.960621 7.363561 6.287375 25 C 7.821823 8.807575 9.052839 8.396677 7.400250 26 C 8.936838 9.957285 10.296932 9.712488 8.709211 27 C 10.162046 11.118619 11.366807 10.739288 9.793530 28 C 10.404171 11.260072 11.336776 10.614724 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763452 12.570714 12.585929 11.845113 11.033469 32 H 4.996512 5.235849 5.486082 5.386820 5.083808 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453477 9.130951 8.773122 7.671967 38 H 8.977375 10.065918 10.544667 10.049577 9.003876 39 H 11.040459 12.020260 12.329383 11.745673 10.789640 40 H 9.890994 10.587155 10.407671 9.547445 8.813573 41 H 7.487251 8.272007 8.187389 7.333482 6.476630 42 H 4.065054 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628014 7.230455 8.675847 34 H 3.870693 4.582672 6.217563 6.558846 7.926755 35 H 6.001076 7.048099 9.122691 8.858991 9.887601 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776043 3.502011 5.234155 5.407115 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498069 13.747710 13.963595 12.959646 11.630604 33 H 9.529998 10.881045 11.436651 10.743297 9.373940 34 H 8.925875 10.206587 10.589876 9.770302 8.426571 35 H 11.126000 12.148539 12.065377 10.938642 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317061 9.466574 9.573208 8.551178 7.264175 43 H 7.733771 8.983275 9.337808 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975963 5.215712 3.842615 0.000000 35 H 13.269950 6.135916 7.332426 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239592 6.963519 10.046326 38 H 4.577035 12.501059 9.261619 8.836082 11.402346 39 H 2.671658 14.634849 11.600109 11.016285 13.111399 40 H 2.674216 13.300089 11.371111 10.291478 11.063141 41 H 4.594840 10.879707 8.942908 7.882155 8.945373 42 H 10.896143 4.584380 3.830807 4.536833 6.142232 43 H 10.712065 5.131587 2.761812 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083289 8.492071 10.401452 8.886593 43 H 3.318041 6.064245 7.698167 9.807370 9.053703 41 42 43 41 H 0.000000 42 H 6.520772 0.000000 43 H 6.682320 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662044776 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000013 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2859. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1275 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2859. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2486 1738. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000875 0.000000107 0.000000276 2 9 -0.000001377 -0.000001460 0.000000694 3 9 -0.000001291 -0.000000061 -0.000000572 4 8 -0.000000003 -0.000000094 0.000000066 5 1 0.000000019 -0.000000369 0.000000354 6 7 -0.000000918 0.000000127 -0.000000575 7 7 -0.000001335 0.000000168 -0.000000790 8 7 -0.000000772 0.000000280 -0.000000607 9 7 0.000000436 0.000000180 0.000000087 10 7 0.000001926 0.000000572 0.000000369 11 6 -0.000001411 0.000000118 -0.000000776 12 6 -0.000000639 0.000000249 -0.000000505 13 6 -0.000000513 0.000000376 -0.000000601 14 6 -0.000000363 -0.000000050 -0.000000191 15 6 -0.000000885 -0.000000364 -0.000000042 16 6 -0.000000922 -0.000000801 0.000000274 17 6 -0.000001346 -0.000001119 0.000000377 18 6 -0.000001725 -0.000001074 0.000000216 19 6 -0.000001714 -0.000000904 -0.000000102 20 6 -0.000001342 -0.000000364 -0.000000242 21 6 -0.000000187 0.000000080 -0.000000141 22 6 0.000000310 0.000000102 0.000000043 23 6 0.000001221 0.000000227 0.000000430 24 6 0.000000964 0.000000222 0.000000239 25 6 0.000001171 0.000000298 0.000000277 26 6 0.000001715 0.000000406 0.000000431 27 6 0.000001921 0.000000384 0.000000452 28 6 0.000001570 0.000000443 0.000000294 29 6 0.000001033 0.000000405 0.000000086 30 6 0.000000829 0.000000285 0.000000118 31 6 0.000001722 0.000000566 0.000000482 32 1 -0.000001781 0.000000030 -0.000000878 33 1 -0.000000179 0.000000290 -0.000000353 34 1 -0.000000601 -0.000000794 0.000000433 35 1 -0.000002068 -0.000001435 0.000000323 36 1 -0.000000464 0.000000092 -0.000000295 37 1 0.000001653 0.000000255 0.000000555 38 1 0.000001986 0.000000417 0.000000568 39 1 0.000002320 0.000000530 0.000000634 40 1 0.000000747 0.000000364 0.000000049 41 1 0.000000409 0.000000229 -0.000000007 42 1 -0.000000804 0.000000460 -0.000000793 43 1 -0.000000187 0.000000626 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000018 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 Trust test= 0.00D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.94749729D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 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2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00003 0.00003 -3.08787 D80 0.05416 0.00000 0.00000 0.00003 0.00003 0.05419 D81 0.06447 0.00000 0.00000 0.00003 0.00003 0.06450 D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.077108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198782 5.352530 7.722978 2 9 0 -0.353018 7.413168 1.487250 3 9 0 2.966466 10.152438 4.811432 4 8 0 2.742689 5.923941 5.048033 5 1 0 1.796862 5.734407 4.989638 6 7 0 5.148898 6.094976 1.614908 7 7 0 4.904319 8.154303 2.517146 8 7 0 4.749819 7.200355 3.460387 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115160 9.158092 15.936221 11 6 0 5.141989 7.441104 1.432342 12 6 0 4.893847 5.982655 2.904677 13 6 0 4.426359 7.547102 4.820149 14 6 0 2.929923 7.315456 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391232 3.246303 17 6 0 0.432558 8.101839 2.334550 18 6 0 0.407867 9.498271 2.323066 19 6 0 1.253136 10.183148 3.174626 20 6 0 2.054956 9.486349 4.035990 21 6 0 2.579146 7.838789 6.473703 22 6 0 2.214448 7.117885 7.595909 23 6 0 1.759242 5.500523 9.343259 24 6 0 1.640888 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061507 6.428832 12.130133 27 6 0 0.705979 6.897850 13.384429 28 6 0 0.550901 8.274387 13.592691 29 6 0 0.755637 9.173219 12.537140 30 6 0 1.110411 8.693788 11.287467 31 6 0 0.183578 8.762084 14.885458 32 1 0 5.323334 7.910844 0.475004 33 1 0 4.805647 5.068005 3.472755 34 1 0 1.178594 6.308536 3.205820 35 1 0 -0.319254 9.997041 1.682652 36 1 0 2.596129 8.916410 6.601153 37 1 0 1.599210 4.618043 9.947930 38 1 0 1.181576 5.359944 11.990859 39 1 0 0.549154 6.204890 14.203641 40 1 0 0.635231 10.238392 12.701894 41 1 0 1.270318 9.380668 10.464044 42 1 0 4.681292 8.595157 4.962325 43 1 0 5.015467 6.929210 5.502409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045723 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823703 5.659064 5.607475 4.195884 4.770215 7 N 6.501581 5.408286 3.607155 4.006564 4.650313 8 N 5.300182 5.475172 3.704115 2.859795 3.634222 9 N 2.600468 7.604860 4.749090 4.200896 4.252277 10 N 9.343125 14.555896 11.586460 11.712372 11.627774 11 C 7.252359 5.495352 4.847936 4.596917 5.172721 12 C 5.556659 5.620059 4.973692 3.037253 3.741658 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019728 2.345564 3.633169 2.789978 2.478393 17 C 6.301857 1.345108 4.093970 4.176474 3.809928 18 C 7.039431 2.371748 3.628544 5.064847 4.817322 19 C 6.701986 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392891 2.691253 22 C 1.769992 6.632857 4.186568 2.862903 2.980108 23 C 1.685351 8.356838 6.605692 4.426671 4.360062 24 C 2.559463 8.496006 6.070923 4.893696 4.867577 25 C 3.989952 9.716631 7.075312 6.352774 6.303236 26 C 4.677054 10.781501 8.429561 7.296398 7.211771 27 C 6.055452 11.955329 9.444492 8.636677 8.544948 28 C 6.760643 12.169654 9.299061 9.129059 9.056293 29 C 6.313199 11.243974 8.095257 8.401958 8.359089 30 C 5.005410 9.991289 6.892868 7.019039 6.992267 31 C 8.184572 13.476627 10.543412 10.553626 10.473622 32 H 8.297042 5.787339 5.420717 5.614277 6.128197 33 H 4.994106 6.004485 5.570108 2.733116 3.434794 34 H 4.728577 2.553337 4.533217 2.447050 1.973293 35 H 8.024807 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418547 9.121788 7.673495 5.198259 5.086255 38 H 4.387434 10.811870 8.814648 7.138487 7.038175 39 H 6.741423 12.805485 10.470918 9.418900 9.309994 40 H 7.148842 11.607186 8.228088 9.035345 9.006340 41 H 4.959978 9.332155 5.951854 6.591662 6.598605 42 H 4.929370 6.230371 2.321320 3.301655 4.062582 43 H 3.917979 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033585 0.000000 10 N 15.562551 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317636 13 C 3.592256 2.429190 1.440074 4.678422 12.115599 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484236 3.304211 2.948239 4.633141 12.044133 16 C 4.466330 3.853275 3.562975 5.554152 12.879490 17 C 5.175833 4.475796 4.551805 6.587131 13.653611 18 C 5.878885 4.697020 5.042466 6.827823 13.627445 19 C 5.858570 4.228431 4.604944 6.124832 12.875608 20 C 5.189945 3.492865 3.580415 5.033292 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851541 1.340486 8.896646 23 C 8.459938 7.970564 6.814776 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286637 10.495427 9.453221 3.715341 4.829049 27 C 12.605783 11.717618 10.720577 4.856419 3.506367 28 C 13.013789 11.901024 11.020347 5.057156 2.591660 29 C 12.168462 10.892660 10.111040 4.213454 3.508884 30 C 10.799147 9.570962 8.760069 2.828938 4.829961 31 C 14.417883 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010037 34 H 4.282513 4.214517 3.689687 5.763109 13.109419 35 H 6.717990 5.601587 6.056178 7.743468 14.279696 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177192 8.868226 7.660475 3.341391 7.707837 38 H 11.132847 10.555497 9.428067 4.074915 5.627907 39 H 13.403205 12.623068 11.578171 5.820033 3.487771 40 H 12.667373 11.238222 10.562431 4.851951 3.491562 41 H 10.205212 8.824008 8.118615 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989547 43 H 3.978243 3.228778 2.077004 4.574821 11.838736 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969518 3.594573 2.565990 1.398191 17 C 4.840382 4.971830 4.736706 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859026 2.422322 20 C 4.526785 4.649199 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575139 2.567058 3.605103 23 C 8.819946 7.177294 5.635648 4.726993 5.827998 24 C 9.022445 7.606579 5.685374 4.788728 5.745951 25 C 10.386092 9.031819 7.004752 6.157928 7.020546 26 C 11.494249 9.999747 8.124569 7.291089 8.226965 27 C 12.760317 11.322590 9.360003 8.550768 9.422817 28 C 13.024843 11.762095 9.617984 8.834738 9.577037 29 C 12.064694 10.958505 8.698874 7.932127 8.569138 30 C 10.721302 9.588316 7.357758 6.558977 7.239127 31 C 14.398512 13.170079 10.990351 10.229286 10.930837 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487364 3.741656 3.832503 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897711 2.194042 2.665967 37 H 9.645526 7.894568 6.547235 5.672515 6.789790 38 H 11.467275 9.835011 8.168927 7.337271 8.364294 39 H 13.628222 12.107532 10.241298 9.438123 10.353627 40 H 12.455460 11.499242 9.150825 8.426984 8.943108 41 H 10.016156 9.045468 6.721318 5.948175 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670077 4.969519 4.258900 2.988591 22 C 4.475056 5.641383 6.060763 5.465135 4.278795 23 C 6.407979 7.592690 8.190929 7.761131 6.643897 24 C 6.518124 7.594729 7.960631 7.363569 6.287380 25 C 7.821831 8.807586 9.052851 8.396686 7.400255 26 C 8.936855 9.957307 10.296954 9.712503 8.709220 27 C 10.162062 11.118641 11.366830 10.739304 9.793538 28 C 10.404180 11.260085 11.336790 10.614734 9.749952 29 C 9.470542 10.263774 10.225160 9.429959 8.605570 30 C 8.146453 8.998033 9.027804 8.249651 7.355558 31 C 11.763462 12.570728 12.585943 11.845124 11.033475 32 H 4.996510 5.235846 5.486080 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128760 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263815 8.453488 9.130962 8.773130 7.671971 38 H 8.977398 10.065949 10.544696 10.049597 9.003886 39 H 11.040479 12.020288 12.329412 11.745693 10.789650 40 H 9.890990 10.587150 10.407668 9.547444 8.813574 41 H 7.487243 8.271996 8.187379 7.333477 6.476627 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856893 10.014250 11.358258 33 H 4.651907 5.283628 6.628007 7.230449 8.675841 34 H 3.870695 4.582676 6.217572 6.558854 7.926763 35 H 6.001079 7.048106 9.122704 8.859004 9.887616 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776042 3.502006 5.234145 5.407106 6.721358 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498062 13.747704 13.963595 12.959651 11.630608 33 H 9.529986 10.881034 11.436646 10.743297 9.373942 34 H 8.925891 10.206603 10.589885 9.770303 8.426570 35 H 11.126027 12.148567 12.065394 10.938646 9.797698 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317048 9.466562 9.573205 8.551184 7.264182 43 H 7.733751 8.983257 9.337800 8.524621 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855331 4.163681 0.000000 34 H 11.975971 5.215708 3.842614 0.000000 35 H 13.269968 6.135913 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818838 37 H 6.599718 10.698034 7.239585 6.963528 10.046340 38 H 4.577036 12.501047 9.261600 8.836105 11.402382 39 H 2.671658 14.634840 11.600093 11.016306 13.111434 40 H 2.674216 13.300098 11.371116 10.291474 11.063136 41 H 4.594840 10.879716 8.942916 7.882146 8.945362 42 H 10.896140 4.584381 3.830807 4.536831 6.142230 43 H 10.712058 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110381 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492050 10.401435 8.886606 43 H 3.318042 6.064236 7.698137 9.807346 9.053714 41 42 43 41 H 0.000000 42 H 6.520789 0.000000 43 H 6.682336 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659977703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2028 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.30D-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 0.000000828 0.000000147 0.000000328 2 9 -0.000001372 -0.000001479 0.000000665 3 9 -0.000001276 -0.000000045 -0.000000530 4 8 -0.000000014 -0.000000064 0.000000091 5 1 0.000000045 -0.000000365 0.000000345 6 7 -0.000001035 0.000000134 -0.000000609 7 7 -0.000001294 0.000000216 -0.000000792 8 7 -0.000000829 0.000000264 -0.000000698 9 7 0.000000451 0.000000168 0.000000025 10 7 0.000001918 0.000000578 0.000000388 11 6 -0.000001371 0.000000110 -0.000000732 12 6 -0.000000515 0.000000232 -0.000000448 13 6 -0.000000580 0.000000344 -0.000000574 14 6 -0.000000427 0.000000002 -0.000000156 15 6 -0.000000858 -0.000000507 -0.000000009 16 6 -0.000000880 -0.000000746 0.000000284 17 6 -0.000001352 -0.000001116 0.000000412 18 6 -0.000001791 -0.000001191 0.000000188 19 6 -0.000001747 -0.000000649 -0.000000128 20 6 -0.000001265 -0.000000484 -0.000000246 21 6 -0.000000179 0.000000039 -0.000000149 22 6 0.000000323 0.000000095 0.000000071 23 6 0.000001272 0.000000209 0.000000337 24 6 0.000000941 0.000000250 0.000000241 25 6 0.000001170 0.000000327 0.000000267 26 6 0.000001707 0.000000394 0.000000442 27 6 0.000001881 0.000000536 0.000000512 28 6 0.000001560 0.000000433 0.000000327 29 6 0.000001012 0.000000343 0.000000214 30 6 0.000000840 0.000000279 0.000000123 31 6 0.000001782 0.000000497 0.000000296 32 1 -0.000001788 0.000000031 -0.000000874 33 1 -0.000000176 0.000000291 -0.000000346 34 1 -0.000000615 -0.000000784 0.000000439 35 1 -0.000002070 -0.000001427 0.000000322 36 1 -0.000000465 0.000000078 -0.000000291 37 1 0.000001659 0.000000250 0.000000550 38 1 0.000001968 0.000000407 0.000000563 39 1 0.000002312 0.000000537 0.000000598 40 1 0.000000769 0.000000339 0.000000036 41 1 0.000000426 0.000000231 -0.000000010 42 1 -0.000000800 0.000000458 -0.000000808 43 1 -0.000000168 0.000000635 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000814 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 0.000000018 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= -9.09D-12 DEPred=-3.08D-12 R= 2.96D+00 Trust test= 2.96D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.91183782D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001778 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06450 -0.00000 0.00000 -0.00003 -0.00003 0.06447 D82 -3.07662 -0.00000 0.00000 -0.00003 -0.00003 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-2.589128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413154 1.487262 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742701 5.923939 5.048036 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749822 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441112 1.432337 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838788 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061476 6.428830 12.130124 27 6 0 0.705946 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755664 9.173222 12.537144 30 6 0 1.110440 8.693790 11.287472 31 6 0 0.183574 8.762087 14.885454 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805656 5.068012 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319270 9.997027 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947930 38 1 0 1.181520 5.359940 11.990846 39 1 0 0.549097 6.204889 14.203626 40 1 0 0.635281 10.238398 12.701903 41 1 0 1.270370 9.380672 10.464055 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015477 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475173 3.704112 2.859796 3.634220 9 N 2.600468 7.604852 4.749090 4.200895 4.252279 10 N 9.343125 14.555881 11.586458 11.712372 11.627775 11 C 7.252362 5.495355 4.847933 4.596918 5.172719 12 C 5.556664 5.620059 4.973689 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605691 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781476 8.429561 7.296397 7.211767 27 C 6.055453 11.955305 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992272 31 C 8.184572 13.476613 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994111 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673494 5.198258 5.086254 38 H 4.387434 10.811835 8.814650 7.138487 7.038167 39 H 6.741423 12.805454 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332167 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853278 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551806 6.587123 13.653599 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858568 4.228432 4.604944 6.124826 12.875597 20 C 5.189942 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892655 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743459 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707839 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238213 10.562424 4.851950 3.491562 41 H 10.205205 8.823998 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698871 7.932126 8.569136 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835027 8.168944 7.337273 8.364283 39 H 13.628231 12.107545 10.241311 9.438124 10.353617 40 H 12.455453 11.499237 9.150817 8.426982 8.943109 41 H 10.016147 9.045460 6.721307 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592680 8.190919 7.761124 6.643893 24 C 6.518117 7.594719 7.960621 7.363562 6.287376 25 C 7.821823 8.807576 9.052839 8.396678 7.400250 26 C 8.936840 9.957287 10.296934 9.712489 8.709212 27 C 10.162047 11.118621 11.366809 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614725 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763453 12.570716 12.585930 11.845114 11.033469 32 H 4.996512 5.235849 5.486082 5.386820 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130952 8.773122 7.671967 38 H 8.977377 10.065921 10.544669 10.049579 9.003877 39 H 11.040461 12.020262 12.329386 11.745675 10.789641 40 H 9.890993 10.587155 10.407671 9.547445 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776043 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743297 9.373940 34 H 8.925876 10.206588 10.589877 9.770303 8.426571 35 H 11.126002 12.148542 12.065379 10.938642 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317060 9.466573 9.573208 8.551179 7.264176 43 H 7.733769 8.983273 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975963 5.215712 3.842614 0.000000 35 H 13.269951 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698037 7.239591 6.963519 10.046327 38 H 4.577036 12.501058 9.261616 8.836084 11.402349 39 H 2.671658 14.634848 11.600107 11.016287 13.111403 40 H 2.674216 13.300090 11.371111 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882154 8.945372 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492069 10.401451 8.886595 43 H 3.318041 6.064244 7.698164 9.807367 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662137135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000023 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2668 625. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2662 596. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000882 0.000000108 0.000000288 2 9 -0.000001382 -0.000001459 0.000000699 3 9 -0.000001285 -0.000000046 -0.000000574 4 8 -0.000000010 -0.000000104 0.000000064 5 1 0.000000017 -0.000000374 0.000000353 6 7 -0.000000890 0.000000137 -0.000000563 7 7 -0.000001340 0.000000152 -0.000000793 8 7 -0.000000761 0.000000284 -0.000000564 9 7 0.000000442 0.000000156 0.000000069 10 7 0.000001924 0.000000577 0.000000381 11 6 -0.000001423 0.000000109 -0.000000798 12 6 -0.000000666 0.000000254 -0.000000531 13 6 -0.000000495 0.000000381 -0.000000597 14 6 -0.000000357 -0.000000033 -0.000000159 15 6 -0.000000886 -0.000000384 -0.000000045 16 6 -0.000000926 -0.000000789 0.000000277 17 6 -0.000001342 -0.000001145 0.000000374 18 6 -0.000001755 -0.000001146 0.000000179 19 6 -0.000001711 -0.000000743 -0.000000104 20 6 -0.000001329 -0.000000442 -0.000000207 21 6 -0.000000202 0.000000074 -0.000000118 22 6 0.000000313 0.000000131 0.000000024 23 6 0.000001216 0.000000219 0.000000423 24 6 0.000000973 0.000000236 0.000000216 25 6 0.000001172 0.000000293 0.000000278 26 6 0.000001704 0.000000396 0.000000469 27 6 0.000001915 0.000000435 0.000000455 28 6 0.000001557 0.000000465 0.000000341 29 6 0.000001028 0.000000363 0.000000125 30 6 0.000000822 0.000000322 0.000000137 31 6 0.000001750 0.000000525 0.000000375 32 1 -0.000001781 0.000000030 -0.000000878 33 1 -0.000000178 0.000000291 -0.000000356 34 1 -0.000000597 -0.000000793 0.000000429 35 1 -0.000002069 -0.000001422 0.000000323 36 1 -0.000000461 0.000000072 -0.000000300 37 1 0.000001651 0.000000260 0.000000557 38 1 0.000001983 0.000000414 0.000000560 39 1 0.000002317 0.000000530 0.000000619 40 1 0.000000756 0.000000357 0.000000040 41 1 0.000000416 0.000000225 -0.000000010 42 1 -0.000000803 0.000000458 -0.000000792 43 1 -0.000000192 0.000000628 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000815 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 0.000000011 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= -5.46D-12 DEPred=-2.59D-12 R= 2.11D+00 Trust test= 2.11D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.79184637D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000955 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 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D82 -3.07665 0.00000 0.00000 0.00001 0.00001 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.888554D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198785 5.352530 7.722979 2 9 0 -0.353021 7.413161 1.487256 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742694 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989638 6 7 0 5.148898 6.094979 1.614906 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200358 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115163 9.158094 15.936219 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893849 5.982658 2.904675 13 6 0 4.426362 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432555 8.101834 2.334555 18 6 0 0.407862 9.498266 2.323070 19 6 0 1.253131 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061492 6.428831 12.130129 27 6 0 0.705964 6.897849 13.384425 28 6 0 0.550900 8.274388 13.592690 29 6 0 0.755649 9.173221 12.537142 30 6 0 1.110425 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323330 7.910848 0.475002 33 1 0 4.805651 5.068008 3.472752 34 1 0 1.178595 6.308533 3.205824 35 1 0 -0.319261 9.997035 1.682658 36 1 0 2.596131 8.916410 6.601154 37 1 0 1.599213 4.618043 9.947930 38 1 0 1.181550 5.359942 11.990853 39 1 0 0.549128 6.204889 14.203634 40 1 0 0.635254 10.238395 12.701898 41 1 0 1.270342 9.380670 10.464049 42 1 0 4.681293 8.595159 4.962323 43 1 0 5.015472 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006565 4.650312 8 N 5.300184 5.475173 3.704114 2.859795 3.634221 9 N 2.600468 7.604856 4.749090 4.200895 4.252278 10 N 9.343125 14.555889 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847935 4.596917 5.172720 12 C 5.556661 5.620059 4.973691 3.037253 3.741657 13 C 4.266694 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176474 3.809927 18 C 7.039428 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496001 6.070922 4.893696 4.867577 25 C 3.989952 9.716625 7.075312 6.352774 6.303237 26 C 4.677054 10.781489 8.429561 7.296398 7.211769 27 C 6.055452 11.955318 9.444492 8.636676 8.544947 28 C 6.760643 12.169647 9.299060 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476621 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973291 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198259 5.086254 38 H 4.387434 10.811853 8.814649 7.138487 7.038171 39 H 6.741423 12.805470 10.470918 9.418900 9.309991 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332160 5.951852 6.591663 6.598610 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678424 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466331 3.853277 3.562976 5.554150 12.879486 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697022 5.042467 6.827820 13.627439 19 C 5.858569 4.228432 4.604944 6.124829 12.875603 20 C 5.189944 3.492865 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495430 9.453226 3.715341 4.829049 27 C 12.605786 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799146 9.570960 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282515 4.214519 3.689689 5.763107 13.109415 35 H 6.717990 5.601588 6.056179 7.743464 14.279688 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660478 3.341391 7.707837 38 H 11.132853 10.555503 9.428074 4.074915 5.627906 39 H 13.403210 12.623073 11.578177 5.820033 3.487771 40 H 12.667370 11.238218 10.562428 4.851950 3.491562 41 H 10.205209 8.824004 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575141 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726992 5.827995 24 C 9.022446 7.606581 5.685375 4.788728 5.745948 25 C 10.386093 9.031821 7.004754 6.157928 7.020543 26 C 11.494252 9.999752 8.124574 7.291089 8.226961 27 C 12.760320 11.322594 9.360007 8.550768 9.422814 28 C 13.024844 11.762096 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547237 5.672515 6.789788 38 H 11.467280 9.835018 8.168935 7.337272 8.364289 39 H 13.628226 12.107538 10.241304 9.438123 10.353622 40 H 12.455457 11.499240 9.150821 8.426983 8.943108 41 H 10.016152 9.045465 6.721313 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060761 5.465133 4.278793 23 C 6.407975 7.592685 8.190925 7.761128 6.643895 24 C 6.518121 7.594725 7.960627 7.363565 6.287378 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936848 9.957298 10.296944 9.712496 8.709216 27 C 10.162055 11.118631 11.366820 10.739297 9.793534 28 C 10.404176 11.260079 11.336784 10.614730 9.749950 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763458 12.570722 12.585937 11.845119 11.033472 32 H 4.996511 5.235847 5.486081 5.386821 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453483 9.130957 8.773126 7.671969 38 H 8.977388 10.065936 10.544683 10.049588 9.003882 39 H 11.040471 12.020276 12.329399 11.745684 10.789645 40 H 9.890991 10.587152 10.407669 9.547444 8.813573 41 H 7.487246 8.272000 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926760 35 H 6.001077 7.048103 9.122699 8.858998 9.887610 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915339 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502008 5.234149 5.407110 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747706 13.963595 12.959649 11.630607 33 H 9.529991 10.881039 11.436648 10.743297 9.373941 34 H 8.925884 10.206596 10.589881 9.770303 8.426570 35 H 11.126015 12.148555 12.065387 10.938644 9.797696 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317053 9.466567 9.573206 8.551182 7.264179 43 H 7.733759 8.983265 9.337804 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975968 5.215710 3.842615 0.000000 35 H 13.269960 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046334 38 H 4.577036 12.501052 9.261607 8.836095 11.402366 39 H 2.671658 14.634843 11.600100 11.016297 13.111419 40 H 2.674216 13.300095 11.371114 10.291476 11.063138 41 H 4.594840 10.879713 8.942913 7.882149 8.945366 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492059 10.401442 8.886601 43 H 3.318042 6.064240 7.698149 9.807356 9.053710 41 42 43 41 H 0.000000 42 H 6.520782 0.000000 43 H 6.682329 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660929852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2883 2734. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2452 2227. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.75D-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 0.000000838 0.000000136 0.000000324 2 9 -0.000001374 -0.000001475 0.000000673 3 9 -0.000001294 -0.000000054 -0.000000553 4 8 -0.000000018 -0.000000086 0.000000081 5 1 0.000000043 -0.000000365 0.000000346 6 7 -0.000001006 0.000000142 -0.000000580 7 7 -0.000001301 0.000000221 -0.000000812 8 7 -0.000000815 0.000000263 -0.000000653 9 7 0.000000454 0.000000156 0.000000028 10 7 0.000001915 0.000000585 0.000000404 11 6 -0.000001384 0.000000101 -0.000000742 12 6 -0.000000543 0.000000218 -0.000000496 13 6 -0.000000563 0.000000359 -0.000000576 14 6 -0.000000415 0.000000003 -0.000000128 15 6 -0.000000854 -0.000000472 -0.000000013 16 6 -0.000000889 -0.000000766 0.000000289 17 6 -0.000001368 -0.000001135 0.000000385 18 6 -0.000001792 -0.000001193 0.000000178 19 6 -0.000001736 -0.000000618 -0.000000119 20 6 -0.000001252 -0.000000486 -0.000000216 21 6 -0.000000188 0.000000039 -0.000000140 22 6 0.000000325 0.000000119 0.000000052 23 6 0.000001263 0.000000213 0.000000351 24 6 0.000000944 0.000000246 0.000000240 25 6 0.000001171 0.000000318 0.000000269 26 6 0.000001701 0.000000391 0.000000455 27 6 0.000001883 0.000000542 0.000000501 28 6 0.000001549 0.000000457 0.000000369 29 6 0.000001015 0.000000327 0.000000217 30 6 0.000000837 0.000000297 0.000000132 31 6 0.000001797 0.000000473 0.000000235 32 1 -0.000001787 0.000000031 -0.000000871 33 1 -0.000000177 0.000000292 -0.000000346 34 1 -0.000000609 -0.000000789 0.000000436 35 1 -0.000002069 -0.000001423 0.000000321 36 1 -0.000000464 0.000000072 -0.000000295 37 1 0.000001657 0.000000257 0.000000549 38 1 0.000001970 0.000000410 0.000000560 39 1 0.000002313 0.000000534 0.000000595 40 1 0.000000771 0.000000340 0.000000031 41 1 0.000000427 0.000000229 -0.000000012 42 1 -0.000000799 0.000000459 -0.000000807 43 1 -0.000000174 0.000000632 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000019 Search for a local minimum. Step number 131 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 Trust test= 0.00D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.72027752D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001840 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00003 -0.00003 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05416 D81 0.06449 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.724445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198793 5.352530 7.722980 2 9 0 -0.353028 7.413147 1.487268 3 9 0 2.966460 10.152437 4.811429 4 8 0 2.742706 5.923939 5.048036 5 1 0 1.796881 5.734400 4.989639 6 7 0 5.148899 6.094988 1.614901 7 7 0 4.904315 8.154315 2.517140 8 7 0 4.749823 7.200366 3.460381 9 7 0 1.889751 7.722705 8.747284 10 7 0 -0.115169 9.158097 15.936215 11 6 0 5.141984 7.441116 1.432335 12 6 0 4.893854 5.982666 2.904670 13 6 0 4.426366 7.547110 4.820145 14 6 0 2.929932 7.315455 5.138503 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198407 7.391220 3.246313 17 6 0 0.432548 8.101823 2.334564 18 6 0 0.407850 9.498255 2.323078 19 6 0 1.253120 10.183138 3.174633 20 6 0 2.054949 9.486343 4.035992 21 6 0 2.579156 7.838788 6.473704 22 6 0 2.214458 7.117884 7.595910 23 6 0 1.759249 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061460 6.428830 12.130120 27 6 0 0.705930 6.897849 13.384415 28 6 0 0.550897 8.274390 13.592687 29 6 0 0.755678 9.173224 12.537147 30 6 0 1.110454 8.693791 11.287475 31 6 0 0.183571 8.762088 14.885453 32 1 0 5.323322 7.910857 0.474997 33 1 0 4.805660 5.068016 3.472748 34 1 0 1.178598 6.308525 3.205831 35 1 0 -0.319277 9.997020 1.682668 36 1 0 2.596136 8.916409 6.601154 37 1 0 1.599220 4.618042 9.947930 38 1 0 1.181492 5.359939 11.990839 39 1 0 0.549069 6.204888 14.203619 40 1 0 0.635307 10.238400 12.701908 41 1 0 1.270397 9.380674 10.464060 42 1 0 4.681293 8.595166 4.962319 43 1 0 5.015480 6.929222 5.502403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823708 5.659066 5.607471 4.195884 4.770211 7 N 6.501586 5.408292 3.607151 4.006565 4.650311 8 N 5.300188 5.475175 3.704111 2.859796 3.634220 9 N 2.600468 7.604848 4.749090 4.200895 4.252279 10 N 9.343125 14.555875 11.586457 11.712372 11.627775 11 C 7.252363 5.495358 4.847932 4.596918 5.172718 12 C 5.556665 5.620060 4.973688 3.037253 3.741654 13 C 4.266698 5.828261 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618354 2.364492 2.464193 2.521483 16 C 5.019719 2.345564 3.633169 2.789979 2.478389 17 C 6.301846 1.345108 4.093970 4.176475 3.809924 18 C 7.039421 2.371748 3.628544 5.064848 4.817319 19 C 6.701979 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691255 22 C 1.769991 6.632848 4.186568 2.862903 2.980109 23 C 1.685351 8.356821 6.605691 4.426671 4.360060 24 C 2.559463 8.495990 6.070922 4.893696 4.867577 25 C 3.989952 9.716613 7.075311 6.352774 6.303237 26 C 4.677054 10.781464 8.429562 7.296397 7.211764 27 C 6.055453 11.955293 9.444492 8.636676 8.544943 28 C 6.760643 12.169634 9.299059 9.129058 9.056294 29 C 6.313200 11.243973 8.095253 8.401958 8.359096 30 C 5.005410 9.991290 6.892863 7.019039 6.992275 31 C 8.184572 13.476607 10.543410 10.553626 10.473623 32 H 8.297046 5.787345 5.420713 5.614278 6.128194 33 H 4.994114 6.004485 5.570105 2.733115 3.434790 34 H 4.728568 2.553336 4.533217 2.447052 1.973288 35 H 8.024795 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121770 7.673494 5.198258 5.086253 38 H 4.387434 10.811819 8.814651 7.138487 7.038162 39 H 6.741423 12.805438 10.470919 9.418899 9.309985 40 H 7.148842 11.607197 8.228081 9.035345 9.006352 41 H 4.959978 9.332174 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387243 2.478173 3.777714 11.369192 15 C 4.484235 3.304213 2.948239 4.633136 12.044126 16 C 4.466331 3.853280 3.562977 5.554144 12.879477 17 C 5.175835 4.475801 4.551807 6.587120 13.653594 18 C 5.878885 4.697024 5.042468 6.827813 13.627426 19 C 5.858568 4.228433 4.604944 6.124824 12.875593 20 C 5.189942 3.492864 3.580414 5.033287 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459944 7.970569 6.814782 2.304412 7.769064 24 C 8.869263 8.021127 7.003905 1.338563 6.855551 25 C 10.291821 9.329589 8.367548 2.436251 5.384959 26 C 11.286649 10.495438 9.453235 3.715341 4.829049 27 C 12.605794 11.717628 10.720589 4.856419 3.506366 28 C 13.013792 11.901026 11.020351 5.057156 2.591660 29 C 12.168458 10.892653 10.111035 4.213453 3.508884 30 C 10.799143 9.570955 8.760063 2.828937 4.829960 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585638 14.010043 34 H 4.282517 4.214524 3.689692 5.763102 13.109407 35 H 6.717991 5.601591 6.056180 7.743456 14.279672 36 H 6.272140 4.752646 4.177035 2.555344 9.723834 37 H 9.177198 8.868231 7.660482 3.341391 7.707839 38 H 11.132866 10.555516 9.428089 4.074917 5.627906 39 H 13.403221 12.623083 11.578189 5.820033 3.487771 40 H 12.667364 11.238209 10.562420 4.851949 3.491562 41 H 10.205201 8.823994 8.118600 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989550 43 H 3.978243 3.228777 2.077004 4.574828 11.838745 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575143 2.567058 3.605099 23 C 8.819950 7.177301 5.635655 4.726992 5.827991 24 C 9.022448 7.606585 5.685380 4.788728 5.745944 25 C 10.386095 9.031824 7.004758 6.157928 7.020539 26 C 11.494259 9.999762 8.124585 7.291090 8.226953 27 C 12.760326 11.322602 9.360017 8.550769 9.422806 28 C 13.024845 11.762100 9.617989 8.834738 9.577030 29 C 12.064688 10.958502 8.698869 7.932125 8.569136 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398513 13.170083 10.990355 10.229285 10.930830 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164562 34 H 4.487369 3.741659 3.832506 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894575 6.547242 5.672514 6.789783 38 H 11.467293 9.835034 8.168953 7.337274 8.364278 39 H 13.628236 12.107550 10.241317 9.438124 10.353612 40 H 12.455449 11.499234 9.150813 8.426981 8.943109 41 H 10.016143 9.045456 6.721301 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969516 4.258898 2.988590 22 C 4.475050 5.641375 6.060755 5.465130 4.278791 23 C 6.407967 7.592675 8.190915 7.761122 6.643891 24 C 6.518113 7.594715 7.960617 7.363559 6.287374 25 C 7.821820 8.807571 9.052835 8.396674 7.400248 26 C 8.936833 9.957277 10.296924 9.712482 8.709208 27 C 10.162040 11.118611 11.366800 10.739283 9.793527 28 C 10.404168 11.260068 11.336772 10.614721 9.749945 29 C 9.470540 10.263772 10.225156 9.429954 8.605566 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763449 12.570710 12.585924 11.845109 11.033467 32 H 4.996513 5.235850 5.486083 5.386821 5.083808 33 H 4.296607 5.442753 6.347401 6.234893 5.235004 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682865 37 H 7.263803 8.453473 9.130947 8.773120 7.671965 38 H 8.977367 10.065908 10.544656 10.049571 9.003873 39 H 11.040451 12.020250 12.329373 11.745667 10.789636 40 H 9.890995 10.587158 10.407673 9.547446 8.813573 41 H 7.487254 8.272011 8.187393 7.333485 6.476631 42 H 4.065054 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283631 6.628015 7.230456 8.675848 34 H 3.870693 4.582670 6.217560 6.558843 7.926752 35 H 6.001075 7.048097 9.122687 8.858987 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188905 5.915341 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108011 5.916501 7.110857 43 H 2.776043 3.502013 5.234158 5.407117 6.721368 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715728 2.449767 1.429692 2.451710 3.716076 32 H 12.498071 13.747712 13.963596 12.959645 11.630602 33 H 9.530002 10.881049 11.436652 10.743296 9.373939 34 H 8.925869 10.206581 10.589873 9.770303 8.426571 35 H 11.125991 12.148531 12.065372 10.938641 9.797696 36 H 6.254019 7.325305 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874750 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317065 9.466578 9.573209 8.551176 7.264173 43 H 7.733777 8.983281 9.337810 8.524616 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855337 4.163681 0.000000 34 H 11.975960 5.215714 3.842615 0.000000 35 H 13.269945 6.135917 7.332425 4.262470 0.000000 36 H 8.629826 6.780743 5.429461 4.509844 5.818836 37 H 6.599720 10.698039 7.239593 6.963516 10.046322 38 H 4.577035 12.501063 9.261624 8.836073 11.402334 39 H 2.671658 14.634852 11.600113 11.016278 13.111388 40 H 2.674216 13.300087 11.371109 10.291480 11.063143 41 H 4.594839 10.879704 8.942905 7.882158 8.945378 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712067 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543066 6.332610 4.960174 4.304857 0.000000 41 H 4.110374 4.801789 4.301775 4.958853 2.479314 42 H 2.671490 7.083291 8.492079 10.401458 8.886589 43 H 3.318041 6.064248 7.698177 9.807377 9.053699 41 42 43 41 H 0.000000 42 H 6.520766 0.000000 43 H 6.682314 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662856577 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2431 2033. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3333 228. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000888 0.000000095 0.000000261 2 9 -0.000001376 -0.000001450 0.000000709 3 9 -0.000001306 -0.000000068 -0.000000596 4 8 -0.000000003 -0.000000109 0.000000063 5 1 0.000000011 -0.000000371 0.000000355 6 7 -0.000000892 0.000000137 -0.000000558 7 7 -0.000001339 0.000000153 -0.000000797 8 7 -0.000000766 0.000000281 -0.000000553 9 7 0.000000437 0.000000183 0.000000076 10 7 0.000001925 0.000000576 0.000000376 11 6 -0.000001422 0.000000109 -0.000000800 12 6 -0.000000660 0.000000256 -0.000000540 13 6 -0.000000493 0.000000385 -0.000000607 14 6 -0.000000344 -0.000000045 -0.000000176 15 6 -0.000000903 -0.000000336 -0.000000059 16 6 -0.000000935 -0.000000805 0.000000273 17 6 -0.000001340 -0.000001128 0.000000364 18 6 -0.000001717 -0.000001078 0.000000218 19 6 -0.000001715 -0.000000909 -0.000000107 20 6 -0.000001338 -0.000000360 -0.000000216 21 6 -0.000000192 0.000000083 -0.000000143 22 6 0.000000308 0.000000118 0.000000039 23 6 0.000001211 0.000000219 0.000000446 24 6 0.000000969 0.000000220 0.000000237 25 6 0.000001173 0.000000296 0.000000277 26 6 0.000001705 0.000000396 0.000000461 27 6 0.000001921 0.000000396 0.000000445 28 6 0.000001561 0.000000463 0.000000328 29 6 0.000001034 0.000000384 0.000000094 30 6 0.000000825 0.000000316 0.000000130 31 6 0.000001733 0.000000547 0.000000435 32 1 -0.000001781 0.000000029 -0.000000877 33 1 -0.000000179 0.000000291 -0.000000354 34 1 -0.000000595 -0.000000795 0.000000429 35 1 -0.000002065 -0.000001432 0.000000327 36 1 -0.000000461 0.000000088 -0.000000299 37 1 0.000001649 0.000000251 0.000000563 38 1 0.000001988 0.000000414 0.000000562 39 1 0.000002319 0.000000528 0.000000628 40 1 0.000000751 0.000000364 0.000000044 41 1 0.000000412 0.000000226 -0.000000011 42 1 -0.000000804 0.000000459 -0.000000790 43 1 -0.000000192 0.000000623 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000019 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -2.05D-11 DEPred=-2.72D-12 R= 7.51D+00 Trust test= 7.51D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.64716783D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08791 0.00000 0.00000 0.00002 0.00002 -3.08789 D80 0.05416 0.00000 0.00000 0.00002 0.00002 0.05418 D81 0.06446 0.00000 0.00000 0.00002 0.00002 0.06448 D82 -3.07666 0.00000 0.00000 0.00002 0.00002 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.276646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722979 2 9 0 -0.353022 7.413160 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796869 5.734404 4.989639 6 7 0 5.148899 6.094980 1.614905 7 7 0 4.904317 8.154308 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323071 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054953 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061489 6.428831 12.130128 27 6 0 0.705960 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755652 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805653 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319263 9.997033 1.682658 36 1 0 2.596132 8.916410 6.601153 37 1 0 1.599215 4.618043 9.947930 38 1 0 1.181544 5.359942 11.990852 39 1 0 0.549122 6.204889 14.203633 40 1 0 0.635260 10.238395 12.701899 41 1 0 1.270348 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659066 5.607474 4.195884 4.770214 7 N 6.501583 5.408289 3.607153 4.006564 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634222 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555887 11.586459 11.712372 11.627774 11 C 7.252360 5.495355 4.847934 4.596917 5.172720 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392891 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356831 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303236 26 C 4.677054 10.781486 8.429561 7.296398 7.211768 27 C 6.055452 11.955315 9.444492 8.636676 8.544946 28 C 6.760643 12.169646 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543412 10.553626 10.473622 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994109 6.004486 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121781 7.673495 5.198259 5.086254 38 H 4.387434 10.811850 8.814649 7.138487 7.038170 39 H 6.741423 12.805467 10.470918 9.418900 9.309990 40 H 7.148842 11.607190 8.228085 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879485 17 C 5.175835 4.475797 4.551806 6.587126 13.653604 18 C 5.878885 4.697021 5.042467 6.827819 13.627437 19 C 5.858569 4.228432 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814778 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717622 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717991 5.601588 6.056179 7.743463 14.279686 36 H 6.272141 4.752647 4.177037 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707837 38 H 11.132854 10.555504 9.428075 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971831 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819947 7.177297 5.635650 4.726993 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020543 26 C 11.494253 9.999753 8.124575 7.291090 8.226960 27 C 12.760321 11.322595 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789788 38 H 11.467281 9.835020 8.168937 7.337272 8.364288 39 H 13.628227 12.107540 10.241305 9.438123 10.353621 40 H 12.455456 11.499239 9.150821 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278793 23 C 6.407974 7.592685 8.190924 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287377 25 C 7.821827 8.807580 9.052845 8.396682 7.400253 26 C 8.936846 9.957296 10.296943 9.712495 8.709215 27 C 10.162054 11.118629 11.366818 10.739296 9.793533 28 C 10.404175 11.260078 11.336783 10.614729 9.749949 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763457 12.570721 12.585936 11.845118 11.033472 32 H 4.996511 5.235847 5.486081 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263811 8.453482 9.130957 8.773126 7.671969 38 H 8.977386 10.065933 10.544681 10.049587 9.003881 39 H 11.040469 12.020273 12.329397 11.745683 10.789644 40 H 9.890992 10.587153 10.407669 9.547445 8.813573 41 H 7.487247 8.272001 8.187384 7.333480 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122698 8.858998 9.887608 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881040 11.436649 10.743297 9.373941 34 H 8.925883 10.206594 10.589880 9.770303 8.426570 35 H 11.126013 12.148553 12.065386 10.938644 9.797697 36 H 6.254018 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264178 43 H 7.733761 8.983266 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963524 10.046333 38 H 4.577036 12.501053 9.261609 8.836093 11.402363 39 H 2.671658 14.634844 11.600101 11.016295 13.111416 40 H 2.674216 13.300094 11.371114 10.291476 11.063139 41 H 4.594840 10.879712 8.942912 7.882150 8.945368 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492061 10.401444 8.886599 43 H 3.318042 6.064240 7.698152 9.807358 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660878575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000022 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3008 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000835 0.000000134 0.000000304 2 9 -0.000001368 -0.000001473 0.000000672 3 9 -0.000001296 -0.000000067 -0.000000549 4 8 -0.000000012 -0.000000075 0.000000084 5 1 0.000000043 -0.000000362 0.000000348 6 7 -0.000001029 0.000000131 -0.000000593 7 7 -0.000001298 0.000000230 -0.000000804 8 7 -0.000000823 0.000000261 -0.000000693 9 7 0.000000449 0.000000185 0.000000040 10 7 0.000001918 0.000000579 0.000000389 11 6 -0.000001373 0.000000112 -0.000000724 12 6 -0.000000522 0.000000219 -0.000000469 13 6 -0.000000578 0.000000354 -0.000000583 14 6 -0.000000416 -0.000000011 -0.000000166 15 6 -0.000000862 -0.000000451 -0.000000017 16 6 -0.000000885 -0.000000774 0.000000286 17 6 -0.000001364 -0.000001104 0.000000392 18 6 -0.000001756 -0.000001115 0.000000220 19 6 -0.000001743 -0.000000805 -0.000000123 20 6 -0.000001275 -0.000000403 -0.000000254 21 6 -0.000000173 0.000000046 -0.000000165 22 6 0.000000319 0.000000091 0.000000074 23 6 0.000001266 0.000000215 0.000000364 24 6 0.000000936 0.000000234 0.000000262 25 6 0.000001169 0.000000325 0.000000270 26 6 0.000001710 0.000000398 0.000000425 27 6 0.000001888 0.000000492 0.000000499 28 6 0.000001562 0.000000435 0.000000319 29 6 0.000001019 0.000000367 0.000000179 30 6 0.000000843 0.000000267 0.000000115 31 6 0.000001767 0.000000516 0.000000346 32 1 -0.000001787 0.000000031 -0.000000871 33 1 -0.000000177 0.000000291 -0.000000344 34 1 -0.000000613 -0.000000789 0.000000440 35 1 -0.000002066 -0.000001437 0.000000324 36 1 -0.000000466 0.000000092 -0.000000290 37 1 0.000001657 0.000000247 0.000000551 38 1 0.000001972 0.000000411 0.000000567 39 1 0.000002315 0.000000535 0.000000610 40 1 0.000000763 0.000000347 0.000000040 41 1 0.000000421 0.000000232 -0.000000009 42 1 -0.000000800 0.000000460 -0.000000807 43 1 -0.000000169 0.000000630 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000814 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 0.000000010 Search for a local minimum. Step number 133 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 6.37D-12 DEPred=-2.28D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.58210908D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000868 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00001 -0.00001 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00001 -0.00001 0.05417 D81 0.06448 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.656642D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353025 7.413153 1.487263 3 9 0 2.966462 10.152438 4.811430 4 8 0 2.742701 5.923940 5.048035 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904316 8.154311 2.517142 8 7 0 4.749822 7.200363 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982663 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054951 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061474 6.428830 12.130124 27 6 0 0.705944 6.897849 13.384419 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755666 9.173223 12.537145 30 6 0 1.110442 8.693790 11.287472 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805656 5.068013 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319270 9.997026 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599217 4.618042 9.947930 38 1 0 1.181516 5.359940 11.990845 39 1 0 0.549094 6.204889 14.203625 40 1 0 0.635285 10.238398 12.701904 41 1 0 1.270374 9.380672 10.464055 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300186 5.475174 3.704112 2.859795 3.634221 9 N 2.600468 7.604852 4.749090 4.200895 4.252278 10 N 9.343125 14.555881 11.586459 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809926 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605692 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352774 6.303237 26 C 4.677054 10.781475 8.429562 7.296398 7.211766 27 C 6.055453 11.955304 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992273 31 C 8.184572 13.476613 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614277 6.128195 33 H 4.994111 6.004485 5.570106 2.733115 3.434791 34 H 4.728571 2.553337 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673495 5.198258 5.086254 38 H 4.387434 10.811834 8.814651 7.138487 7.038166 39 H 6.741423 12.805452 10.470919 9.418900 9.309987 40 H 7.148842 11.607194 8.228083 9.035345 9.006348 41 H 4.959978 9.332168 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466331 3.853279 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551807 6.587123 13.653599 18 C 5.878885 4.697023 5.042467 6.827816 13.627431 19 C 5.858568 4.228432 4.604944 6.124826 12.875597 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286646 10.495435 9.453231 3.715341 4.829049 27 C 12.605790 11.717626 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111037 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743459 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707839 38 H 11.132861 10.555511 9.428083 4.074916 5.627906 39 H 13.403217 12.623079 11.578184 5.820033 3.487771 40 H 12.667367 11.238213 10.562423 4.851949 3.491562 41 H 10.205204 8.823998 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969519 3.594574 2.565990 1.398191 17 C 4.840384 4.971831 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999758 8.124581 7.291090 8.226957 27 C 12.760324 11.322599 9.360013 8.550769 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932126 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835027 8.168945 7.337273 8.364283 39 H 13.628232 12.107545 10.241312 9.438124 10.353617 40 H 12.455452 11.499236 9.150816 8.426982 8.943109 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407970 7.592680 8.190919 7.761125 6.643893 24 C 6.518117 7.594719 7.960621 7.363562 6.287376 25 C 7.821823 8.807575 9.052839 8.396678 7.400251 26 C 8.936839 9.957286 10.296933 9.712489 8.709212 27 C 10.162047 11.118620 11.366809 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614725 9.749947 29 C 9.470541 10.263773 10.225157 9.429956 8.605567 30 C 8.146453 8.998033 9.027803 8.249650 7.355556 31 C 11.763453 12.570715 12.585930 11.845114 11.033469 32 H 4.996512 5.235849 5.486082 5.386820 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130952 8.773123 7.671967 38 H 8.977376 10.065920 10.544668 10.049578 9.003877 39 H 11.040460 12.020261 12.329385 11.745674 10.789640 40 H 9.890994 10.587155 10.407671 9.547445 8.813573 41 H 7.487251 8.272006 8.187389 7.333482 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926755 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776043 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498068 13.747710 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743296 9.373940 34 H 8.925875 10.206587 10.589877 9.770303 8.426571 35 H 11.126001 12.148541 12.065379 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317060 9.466574 9.573208 8.551179 7.264175 43 H 7.733770 8.983274 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975963 5.215712 3.842615 0.000000 35 H 13.269951 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698037 7.239591 6.963519 10.046327 38 H 4.577035 12.501058 9.261617 8.836083 11.402348 39 H 2.671658 14.634848 11.600107 11.016286 13.111401 40 H 2.674216 13.300090 11.371111 10.291478 11.063141 41 H 4.594840 10.879707 8.942908 7.882154 8.945373 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492071 10.401452 8.886594 43 H 3.318041 6.064244 7.698165 9.807368 9.053703 41 42 43 41 H 0.000000 42 H 6.520773 0.000000 43 H 6.682320 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661954230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000011 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3466 1168. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2878 1740. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.68D-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 0.000000876 0.000000108 0.000000273 2 9 -0.000001377 -0.000001458 0.000000698 3 9 -0.000001285 -0.000000055 -0.000000570 4 8 -0.000000002 -0.000000087 0.000000073 5 1 0.000000016 -0.000000372 0.000000354 6 7 -0.000000921 0.000000131 -0.000000587 7 7 -0.000001331 0.000000152 -0.000000783 8 7 -0.000000780 0.000000286 -0.000000599 9 7 0.000000434 0.000000191 0.000000079 10 7 0.000001927 0.000000571 0.000000365 11 6 -0.000001410 0.000000117 -0.000000785 12 6 -0.000000631 0.000000262 -0.000000497 13 6 -0.000000512 0.000000370 -0.000000600 14 6 -0.000000361 -0.000000042 -0.000000202 15 6 -0.000000903 -0.000000376 -0.000000052 16 6 -0.000000921 -0.000000785 0.000000274 17 6 -0.000001327 -0.000001116 0.000000389 18 6 -0.000001723 -0.000001080 0.000000221 19 6 -0.000001722 -0.000000912 -0.000000112 20 6 -0.000001350 -0.000000373 -0.000000245 21 6 -0.000000183 0.000000081 -0.000000149 22 6 0.000000309 0.000000094 0.000000050 23 6 0.000001220 0.000000218 0.000000428 24 6 0.000000966 0.000000223 0.000000238 25 6 0.000001172 0.000000304 0.000000276 26 6 0.000001711 0.000000400 0.000000445 27 6 0.000001918 0.000000398 0.000000457 28 6 0.000001570 0.000000441 0.000000294 29 6 0.000001031 0.000000397 0.000000097 30 6 0.000000829 0.000000296 0.000000121 31 6 0.000001725 0.000000563 0.000000473 32 1 -0.000001782 0.000000029 -0.000000879 33 1 -0.000000178 0.000000289 -0.000000354 34 1 -0.000000601 -0.000000789 0.000000432 35 1 -0.000002067 -0.000001435 0.000000326 36 1 -0.000000463 0.000000092 -0.000000295 37 1 0.000001652 0.000000249 0.000000560 38 1 0.000001985 0.000000413 0.000000565 39 1 0.000002319 0.000000531 0.000000630 40 1 0.000000750 0.000000362 0.000000047 41 1 0.000000411 0.000000228 -0.000000009 42 1 -0.000000805 0.000000458 -0.000000792 43 1 -0.000000185 0.000000626 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 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 0.000000017 Search for a local minimum. Step number 134 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 Trust test= 0.00D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.70832336D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001596 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00002 0.00002 -3.08788 D80 0.05417 0.00000 0.00000 0.00002 0.00002 0.05419 D81 0.06447 0.00000 0.00000 0.00002 0.00002 0.06449 D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.075382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198783 5.352530 7.722978 2 9 0 -0.353020 7.413166 1.487253 3 9 0 2.966466 10.152438 4.811432 4 8 0 2.742691 5.923940 5.048034 5 1 0 1.796864 5.734406 4.989638 6 7 0 5.148898 6.094977 1.614907 7 7 0 4.904319 8.154305 2.517145 8 7 0 4.749820 7.200356 3.460386 9 7 0 1.889746 7.722705 8.747284 10 7 0 -0.115162 9.158093 15.936220 11 6 0 5.141988 7.441105 1.432341 12 6 0 4.893848 5.982656 2.904676 13 6 0 4.426361 7.547102 4.820148 14 6 0 2.929925 7.315456 5.138502 15 6 0 2.021645 8.094500 4.130969 16 6 0 1.198407 7.391231 3.246305 17 6 0 0.432556 8.101838 2.334552 18 6 0 0.407865 9.498270 2.323068 19 6 0 1.253134 10.183147 3.174627 20 6 0 2.054956 9.486349 4.035990 21 6 0 2.579148 7.838789 6.473703 22 6 0 2.214450 7.117885 7.595909 23 6 0 1.759243 5.500523 9.343259 24 6 0 1.640889 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061502 6.428831 12.130131 27 6 0 0.705974 6.897850 13.384428 28 6 0 0.550900 8.274387 13.592691 29 6 0 0.755641 9.173220 12.537140 30 6 0 1.110416 8.693788 11.287467 31 6 0 0.183577 8.762084 14.885457 32 1 0 5.323332 7.910846 0.475003 33 1 0 4.805649 5.068006 3.472753 34 1 0 1.178594 6.308535 3.205822 35 1 0 -0.319257 9.997039 1.682655 36 1 0 2.596130 8.916410 6.601153 37 1 0 1.599211 4.618043 9.947930 38 1 0 1.181567 5.359943 11.990857 39 1 0 0.549145 6.204890 14.203639 40 1 0 0.635239 10.238393 12.701895 41 1 0 1.270326 9.380669 10.464045 42 1 0 4.681293 8.595157 4.962324 43 1 0 5.015469 6.929210 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045721 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823704 5.659065 5.607474 4.195884 4.770215 7 N 6.501582 5.408287 3.607154 4.006564 4.650313 8 N 5.300183 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604858 4.749090 4.200896 4.252277 10 N 9.343125 14.555892 11.586460 11.712372 11.627774 11 C 7.252359 5.495353 4.847935 4.596917 5.172721 12 C 5.556660 5.620059 4.973691 3.037253 3.741658 13 C 4.266693 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019727 2.345564 3.633169 2.789978 2.478393 17 C 6.301855 1.345108 4.093970 4.176474 3.809928 18 C 7.039430 2.371748 3.628544 5.064847 4.817322 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691253 22 C 1.769992 6.632856 4.186568 2.862903 2.980108 23 C 1.685351 8.356835 6.605692 4.426671 4.360061 24 C 2.559463 8.496004 6.070923 4.893696 4.867577 25 C 3.989952 9.716628 7.075313 6.352774 6.303236 26 C 4.677054 10.781496 8.429561 7.296398 7.211770 27 C 6.055452 11.955325 9.444492 8.636677 8.544948 28 C 6.760643 12.169651 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095257 8.401958 8.359089 30 C 5.005410 9.991288 6.892867 7.019039 6.992268 31 C 8.184572 13.476624 10.543412 10.553626 10.473622 32 H 8.297043 5.787339 5.420716 5.614277 6.128196 33 H 4.994108 6.004485 5.570108 2.733117 3.434794 34 H 4.728576 2.553337 4.533217 2.447050 1.973293 35 H 8.024805 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206359 3.374690 3.655264 37 H 2.418546 9.121785 7.673495 5.198259 5.086255 38 H 4.387434 10.811863 8.814648 7.138487 7.038173 39 H 6.741423 12.805479 10.470918 9.418900 9.309993 40 H 7.148842 11.607186 8.228087 9.035345 9.006341 41 H 4.959978 9.332155 5.951853 6.591662 6.598607 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917981 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484236 3.304211 2.948239 4.633141 12.044132 16 C 4.466330 3.853276 3.562975 5.554151 12.879488 17 C 5.175834 4.475796 4.551805 6.587129 13.653609 18 C 5.878885 4.697021 5.042466 6.827822 13.627442 19 C 5.858569 4.228431 4.604944 6.124830 12.875605 20 C 5.189945 3.492864 3.580415 5.033291 12.100935 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851542 1.340486 8.896646 23 C 8.459939 7.970565 6.814777 2.304412 7.769063 24 C 8.869260 8.021124 7.003901 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286639 10.495428 9.453223 3.715341 4.829049 27 C 12.605784 11.717620 10.720579 4.856419 3.506367 28 C 13.013789 11.901024 11.020348 5.057156 2.591660 29 C 12.168462 10.892659 10.111040 4.213454 3.508884 30 C 10.799147 9.570961 8.760069 2.828938 4.829961 31 C 14.417884 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282514 4.214518 3.689688 5.763108 13.109417 35 H 6.717990 5.601587 6.056178 7.743466 14.279692 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177193 8.868227 7.660477 3.341391 7.707837 38 H 11.132849 10.555499 9.428069 4.074915 5.627907 39 H 13.403208 12.623070 11.578173 5.820033 3.487771 40 H 12.667372 11.238221 10.562430 4.851951 3.491562 41 H 10.205211 8.824007 8.118613 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574822 11.838738 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969518 3.594574 2.565990 1.398191 17 C 4.840382 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859026 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819946 7.177295 5.635649 4.726993 5.827997 24 C 9.022445 7.606580 5.685374 4.788728 5.745950 25 C 10.386093 9.031820 7.004753 6.157928 7.020545 26 C 11.494250 9.999749 8.124571 7.291089 8.226963 27 C 12.760318 11.322591 9.360005 8.550768 9.422816 28 C 13.024843 11.762096 9.617985 8.834738 9.577036 29 C 12.064693 10.958505 8.698874 7.932127 8.569137 30 C 10.721301 9.588316 7.357757 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229286 10.930836 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487364 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692165 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645527 7.894570 6.547236 5.672515 6.789789 38 H 11.467277 9.835014 8.168930 7.337271 8.364292 39 H 13.628224 12.107535 10.241300 9.438123 10.353625 40 H 12.455459 11.499242 9.150824 8.426984 8.943108 41 H 10.016155 9.045467 6.721316 5.948175 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475055 5.641381 6.060762 5.465134 4.278794 23 C 6.407977 7.592688 8.190927 7.761130 6.643896 24 C 6.518123 7.594727 7.960629 7.363567 6.287379 25 C 7.821830 8.807584 9.052848 8.396684 7.400254 26 C 8.936852 9.957303 10.296950 9.712500 8.709218 27 C 10.162059 11.118637 11.366826 10.739301 9.793536 28 C 10.404178 11.260082 11.336787 10.614732 9.749951 29 C 9.470541 10.263773 10.225159 9.429958 8.605569 30 C 8.146453 8.998032 9.027803 8.249650 7.355557 31 C 11.763460 12.570725 12.585940 11.845122 11.033474 32 H 4.996510 5.235846 5.486080 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263814 8.453486 9.130960 8.773128 7.671970 38 H 8.977394 10.065944 10.544691 10.049594 9.003885 39 H 11.040476 12.020283 12.329407 11.745690 10.789648 40 H 9.890990 10.587150 10.407667 9.547443 8.813573 41 H 7.487243 8.271996 8.187380 7.333477 6.476627 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856894 10.014251 11.358258 33 H 4.651907 5.283629 6.628009 7.230451 8.675843 34 H 3.870694 4.582675 6.217570 6.558852 7.926762 35 H 6.001078 7.048104 9.122702 8.859001 9.887613 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110852 43 H 2.776042 3.502007 5.234147 5.407108 6.721360 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498063 13.747705 13.963595 12.959650 11.630608 33 H 9.529988 10.881036 11.436647 10.743298 9.373942 34 H 8.925889 10.206600 10.589883 9.770303 8.426570 35 H 11.126022 12.148562 12.065391 10.938644 9.797696 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219587 5.268026 5.307095 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317050 9.466564 9.573205 8.551183 7.264181 43 H 7.733754 8.983260 9.337802 8.524621 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855332 4.163681 0.000000 34 H 11.975970 5.215709 3.842615 0.000000 35 H 13.269964 6.135913 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698035 7.239587 6.963527 10.046337 38 H 4.577036 12.501048 9.261603 8.836101 11.402376 39 H 2.671658 14.634841 11.600096 11.016303 13.111428 40 H 2.674216 13.300097 11.371116 10.291474 11.063136 41 H 4.594840 10.879715 8.942915 7.882146 8.945362 42 H 10.896141 4.584381 3.830807 4.536831 6.142231 43 H 10.712060 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110380 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492053 10.401438 8.886604 43 H 3.318042 6.064237 7.698141 9.807349 9.053713 41 42 43 41 H 0.000000 42 H 6.520787 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660315787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000021 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2146 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2486 1738. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 0.000000831 0.000000145 0.000000327 2 9 -0.000001373 -0.000001481 0.000000664 3 9 -0.000001274 -0.000000044 -0.000000528 4 8 -0.000000017 -0.000000071 0.000000084 5 1 0.000000047 -0.000000365 0.000000346 6 7 -0.000001022 0.000000135 -0.000000595 7 7 -0.000001300 0.000000227 -0.000000803 8 7 -0.000000817 0.000000264 -0.000000694 9 7 0.000000454 0.000000160 0.000000031 10 7 0.000001917 0.000000581 0.000000394 11 6 -0.000001376 0.000000109 -0.000000725 12 6 -0.000000531 0.000000217 -0.000000467 13 6 -0.000000578 0.000000351 -0.000000573 14 6 -0.000000426 -0.000000001 -0.000000149 15 6 -0.000000846 -0.000000498 -0.000000004 16 6 -0.000000880 -0.000000761 0.000000288 17 6 -0.000001366 -0.000001117 0.000000399 18 6 -0.000001790 -0.000001178 0.000000185 19 6 -0.000001743 -0.000000653 -0.000000125 20 6 -0.000001270 -0.000000478 -0.000000245 21 6 -0.000000183 0.000000038 -0.000000140 22 6 0.000000323 0.000000105 0.000000060 23 6 0.000001269 0.000000214 0.000000345 24 6 0.000000941 0.000000249 0.000000241 25 6 0.000001169 0.000000322 0.000000270 26 6 0.000001709 0.000000398 0.000000435 27 6 0.000001883 0.000000527 0.000000508 28 6 0.000001558 0.000000438 0.000000335 29 6 0.000001014 0.000000346 0.000000207 30 6 0.000000840 0.000000275 0.000000122 31 6 0.000001783 0.000000495 0.000000289 32 1 -0.000001787 0.000000031 -0.000000871 33 1 -0.000000177 0.000000291 -0.000000345 34 1 -0.000000614 -0.000000787 0.000000439 35 1 -0.000002069 -0.000001429 0.000000321 36 1 -0.000000465 0.000000077 -0.000000292 37 1 0.000001659 0.000000255 0.000000547 38 1 0.000001969 0.000000410 0.000000564 39 1 0.000002314 0.000000536 0.000000601 40 1 0.000000768 0.000000341 0.000000036 41 1 0.000000424 0.000000231 -0.000000009 42 1 -0.000000799 0.000000460 -0.000000809 43 1 -0.000000170 0.000000634 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000814 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 0.000000017 Search for a local minimum. Step number 135 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 4.41D-11 DEPred=-2.08D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.63373709D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001429 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06449 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07663 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.734919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353024 7.413154 1.487262 3 9 0 2.966462 10.152438 4.811430 4 8 0 2.742700 5.923940 5.048035 5 1 0 1.796874 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749821 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158095 15.936217 11 6 0 5.141986 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904673 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432552 8.101829 2.334559 18 6 0 0.407856 9.498261 2.323074 19 6 0 1.253126 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061477 6.428830 12.130125 27 6 0 0.705947 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755663 9.173222 12.537144 30 6 0 1.110439 8.693790 11.287472 31 6 0 0.183574 8.762086 14.885455 32 1 0 5.323326 7.910853 0.475000 33 1 0 4.805655 5.068012 3.472751 34 1 0 1.178596 6.308529 3.205827 35 1 0 -0.319269 9.997027 1.682663 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947930 38 1 0 1.181522 5.359940 11.990846 39 1 0 0.549099 6.204889 14.203627 40 1 0 0.635280 10.238397 12.701903 41 1 0 1.270368 9.380672 10.464054 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015476 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823706 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408290 3.607153 4.006565 4.650312 8 N 5.300186 5.475173 3.704112 2.859795 3.634221 9 N 2.600468 7.604852 4.749090 4.200895 4.252278 10 N 9.343125 14.555882 11.586458 11.712372 11.627775 11 C 7.252362 5.495355 4.847933 4.596918 5.172719 12 C 5.556663 5.620059 4.973689 3.037253 3.741656 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019722 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809926 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356827 6.605691 4.426671 4.360061 24 C 2.559463 8.495996 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781477 8.429561 7.296397 7.211767 27 C 6.055452 11.955306 9.444492 8.636676 8.544945 28 C 6.760643 12.169641 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359093 30 C 5.005410 9.991290 6.892865 7.019039 6.992272 31 C 8.184572 13.476614 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128195 33 H 4.994111 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973290 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121776 7.673494 5.198258 5.086254 38 H 4.387434 10.811837 8.814650 7.138487 7.038167 39 H 6.741423 12.805455 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228084 9.035345 9.006348 41 H 4.959978 9.332167 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853278 3.562976 5.554147 12.879482 17 C 5.175834 4.475799 4.551806 6.587124 13.653600 18 C 5.878884 4.697023 5.042467 6.827816 13.627433 19 C 5.858568 4.228432 4.604944 6.124826 12.875598 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869261 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892656 10.111037 4.213454 3.508884 30 C 10.799145 9.570958 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282515 4.214522 3.689690 5.763105 13.109412 35 H 6.717990 5.601590 6.056179 7.743460 14.279680 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707838 38 H 11.132859 10.555510 9.428081 4.074916 5.627906 39 H 13.403215 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238214 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989549 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526784 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177298 5.635652 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031822 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577033 29 C 12.064690 10.958503 8.698871 7.932126 8.569137 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467286 9.835026 8.168944 7.337273 8.364284 39 H 13.628231 12.107544 10.241310 9.438124 10.353618 40 H 12.455453 11.499237 9.150817 8.426982 8.943109 41 H 10.016148 9.045460 6.721307 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407971 7.592680 8.190920 7.761125 6.643893 24 C 6.518117 7.594720 7.960622 7.363562 6.287376 25 C 7.821824 8.807576 9.052840 8.396678 7.400251 26 C 8.936841 9.957288 10.296935 9.712490 8.709212 27 C 10.162048 11.118622 11.366810 10.739290 9.793531 28 C 10.404172 11.260074 11.336778 10.614725 9.749947 29 C 9.470541 10.263773 10.225157 9.429956 8.605567 30 C 8.146453 8.998033 9.027803 8.249649 7.355556 31 C 11.763454 12.570716 12.585931 11.845114 11.033470 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453478 9.130952 8.773123 7.671967 38 H 8.977378 10.065922 10.544670 10.049580 9.003878 39 H 11.040461 12.020264 12.329387 11.745676 10.789641 40 H 9.890993 10.587155 10.407671 9.547445 8.813573 41 H 7.487250 8.272005 8.187387 7.333482 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104950 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628012 7.230453 8.675846 34 H 3.870694 4.582672 6.217564 6.558847 7.926756 35 H 6.001076 7.048100 9.122693 8.858993 9.887603 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207812 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776042 3.502011 5.234154 5.407113 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630605 33 H 9.529996 10.881043 11.436650 10.743296 9.373940 34 H 8.925877 10.206589 10.589877 9.770303 8.426571 35 H 11.126003 12.148543 12.065380 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219587 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317059 9.466573 9.573207 8.551179 7.264176 43 H 7.733768 8.983273 9.337806 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842614 0.000000 35 H 13.269953 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698037 7.239590 6.963520 10.046328 38 H 4.577036 12.501057 9.261616 8.836085 11.402351 39 H 2.671658 14.634847 11.600106 11.016288 13.111404 40 H 2.674216 13.300091 11.371111 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882154 8.945372 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492069 10.401450 8.886595 43 H 3.318041 6.064244 7.698163 9.807366 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682322 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661982475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000019 -0.000011 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1714 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2443 2009. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.87D-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 0.000000878 0.000000118 0.000000285 2 9 -0.000001387 -0.000001466 0.000000692 3 9 -0.000001344 -0.000000098 -0.000000622 4 8 -0.000000011 -0.000000117 0.000000062 5 1 0.000000025 -0.000000361 0.000000354 6 7 -0.000000908 0.000000146 -0.000000545 7 7 -0.000001331 0.000000188 -0.000000809 8 7 -0.000000775 0.000000253 -0.000000549 9 7 0.000000438 0.000000162 0.000000071 10 7 0.000001917 0.000000586 0.000000405 11 6 -0.000001416 0.000000090 -0.000000811 12 6 -0.000000644 0.000000244 -0.000000549 13 6 -0.000000495 0.000000390 -0.000000586 14 6 -0.000000368 -0.000000077 -0.000000129 15 6 -0.000000855 -0.000000300 -0.000000019 16 6 -0.000000942 -0.000000836 0.000000263 17 6 -0.000001371 -0.000001150 0.000000342 18 6 -0.000001741 -0.000001102 0.000000192 19 6 -0.000001671 -0.000000814 -0.000000055 20 6 -0.000001293 -0.000000349 -0.000000202 21 6 -0.000000204 0.000000088 -0.000000107 22 6 0.000000325 0.000000118 0.000000001 23 6 0.000001219 0.000000228 0.000000420 24 6 0.000000967 0.000000226 0.000000240 25 6 0.000001175 0.000000291 0.000000272 26 6 0.000001706 0.000000401 0.000000466 27 6 0.000001916 0.000000453 0.000000459 28 6 0.000001550 0.000000479 0.000000364 29 6 0.000001021 0.000000352 0.000000143 30 6 0.000000819 0.000000318 0.000000146 31 6 0.000001771 0.000000497 0.000000304 32 1 -0.000001782 0.000000031 -0.000000875 33 1 -0.000000179 0.000000301 -0.000000357 34 1 -0.000000598 -0.000000807 0.000000427 35 1 -0.000002078 -0.000001423 0.000000313 36 1 -0.000000461 0.000000069 -0.000000304 37 1 0.000001652 0.000000257 0.000000559 38 1 0.000001988 0.000000415 0.000000562 39 1 0.000002324 0.000000531 0.000000616 40 1 0.000000752 0.000000349 0.000000034 41 1 0.000000411 0.000000227 -0.000000014 42 1 -0.000000805 0.000000462 -0.000000794 43 1 -0.000000192 0.000000628 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000815 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 0.000000018 Search for a local minimum. Step number 136 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -2.23D-11 DEPred=-1.73D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.37986866D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 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0.00003 0.06450 D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.366766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198780 5.352531 7.722978 2 9 0 -0.353016 7.413170 1.487248 3 9 0 2.966467 10.152438 4.811433 4 8 0 2.742687 5.923941 5.048033 5 1 0 1.796860 5.734407 4.989638 6 7 0 5.148897 6.094974 1.614909 7 7 0 4.904320 8.154302 2.517147 8 7 0 4.749819 7.200354 3.460388 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115159 9.158091 15.936221 11 6 0 5.141989 7.441102 1.432343 12 6 0 4.893846 5.982653 2.904677 13 6 0 4.426359 7.547101 4.820150 14 6 0 2.929922 7.315456 5.138502 15 6 0 2.021645 8.094502 4.130968 16 6 0 1.198408 7.391233 3.246302 17 6 0 0.432559 8.101841 2.334549 18 6 0 0.407869 9.498273 2.323064 19 6 0 1.253138 10.183150 3.174625 20 6 0 2.054957 9.486350 4.035990 21 6 0 2.579145 7.838789 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759241 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061513 6.428832 12.130134 27 6 0 0.705985 6.897850 13.384431 28 6 0 0.550902 8.274386 13.592692 29 6 0 0.755631 9.173218 12.537139 30 6 0 1.110406 8.693787 11.287466 31 6 0 0.183579 8.762083 14.885458 32 1 0 5.323335 7.910842 0.475005 33 1 0 4.805645 5.068004 3.472755 34 1 0 1.178594 6.308538 3.205819 35 1 0 -0.319250 9.997044 1.682650 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599209 4.618043 9.947929 38 1 0 1.181587 5.359944 11.990862 39 1 0 0.549166 6.204890 14.203644 40 1 0 0.635221 10.238391 12.701892 41 1 0 1.270308 9.380668 10.464042 42 1 0 4.681292 8.595155 4.962326 43 1 0 5.015466 6.929208 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045724 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439251 4.573700 0.966396 0.000000 6 N 6.823702 5.659063 5.607476 4.195884 4.770215 7 N 6.501580 5.408286 3.607156 4.006564 4.650313 8 N 5.300181 5.475171 3.704115 2.859795 3.634222 9 N 2.600468 7.604861 4.749090 4.200895 4.252278 10 N 9.343125 14.555898 11.586461 11.712372 11.627774 11 C 7.252358 5.495351 4.847936 4.596917 5.172721 12 C 5.556658 5.620058 4.973692 3.037253 3.741659 13 C 4.266691 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464193 2.521485 16 C 5.019729 2.345564 3.633169 2.789978 2.478393 17 C 6.301858 1.345108 4.093970 4.176474 3.809929 18 C 7.039432 2.371748 3.628544 5.064847 4.817322 19 C 6.701987 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879837 21 C 2.808353 5.800298 2.875088 2.392891 2.691253 22 C 1.769992 6.632858 4.186568 2.862903 2.980108 23 C 1.685351 8.356840 6.605692 4.426671 4.360062 24 C 2.559463 8.496008 6.070922 4.893696 4.867577 25 C 3.989952 9.716633 7.075312 6.352774 6.303237 26 C 4.677054 10.781505 8.429561 7.296398 7.211772 27 C 6.055452 11.955334 9.444492 8.636676 8.544949 28 C 6.760642 12.169656 9.299061 9.129058 9.056293 29 C 6.313199 11.243975 8.095258 8.401958 8.359088 30 C 5.005410 9.991289 6.892868 7.019039 6.992266 31 C 8.184572 13.476630 10.543413 10.553626 10.473622 32 H 8.297042 5.787338 5.420718 5.614277 6.128197 33 H 4.994105 6.004484 5.570108 2.733116 3.434794 34 H 4.728578 2.553337 4.533217 2.447050 1.973294 35 H 8.024808 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418547 9.121790 7.673495 5.198259 5.086255 38 H 4.387434 10.811876 8.814647 7.138487 7.038176 39 H 6.741423 12.805491 10.470917 9.418900 9.309995 40 H 7.148842 11.607185 8.228089 9.035345 9.006339 41 H 4.959978 9.332152 5.951855 6.591662 6.598604 42 H 4.929369 6.230371 2.321320 3.301655 4.062582 43 H 3.917978 6.721336 3.881374 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562550 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796209 14.317635 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484236 3.304211 2.948239 4.633142 12.044134 16 C 4.466329 3.853275 3.562974 5.554153 12.879491 17 C 5.175833 4.475795 4.551804 6.587132 13.653614 18 C 5.878884 4.697020 5.042466 6.827825 13.627448 19 C 5.858569 4.228431 4.604943 6.124833 12.875610 20 C 5.189945 3.492865 3.580415 5.033292 12.100937 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814775 2.304412 7.769062 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291816 9.329585 8.367543 2.436251 5.384959 26 C 11.286635 10.495425 9.453219 3.715341 4.829049 27 C 12.605781 11.717617 10.720575 4.856419 3.506366 28 C 13.013788 11.901024 11.020346 5.057156 2.591660 29 C 12.168462 10.892660 10.111041 4.213455 3.508884 30 C 10.799148 9.570963 8.760070 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010036 34 H 4.282513 4.214517 3.689687 5.763110 13.109420 35 H 6.717989 5.601586 6.056177 7.743470 14.279699 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868225 7.660474 3.341390 7.707836 38 H 11.132844 10.555494 9.428063 4.074915 5.627906 39 H 13.403203 12.623066 11.578169 5.820033 3.487771 40 H 12.667374 11.238224 10.562433 4.851951 3.491562 41 H 10.205214 8.824010 8.118617 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989547 43 H 3.978243 3.228778 2.077004 4.574820 11.838735 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341056 3.969517 3.594573 2.565990 1.398191 17 C 4.840381 4.971829 4.736706 3.836324 2.398410 18 C 5.238056 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441377 3.859026 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831143 5.520470 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635647 4.726992 5.827998 24 C 9.022444 7.606578 5.685373 4.788728 5.745951 25 C 10.386092 9.031818 7.004752 6.157928 7.020546 26 C 11.494247 9.999745 8.124567 7.291089 8.226966 27 C 12.760316 11.322588 9.360001 8.550768 9.422819 28 C 13.024843 11.762094 9.617983 8.834738 9.577038 29 C 12.064695 10.958505 8.698875 7.932127 8.569138 30 C 10.721303 9.588316 7.357759 6.558978 7.239127 31 C 14.398512 13.170078 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487363 3.741656 3.832503 2.795765 2.180895 35 H 6.034951 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897711 2.194042 2.665967 37 H 9.645526 7.894567 6.547234 5.672515 6.789791 38 H 11.467272 9.835008 8.168923 7.337270 8.364295 39 H 13.628220 12.107530 10.241295 9.438122 10.353629 40 H 12.455462 11.499244 9.150827 8.426985 8.943108 41 H 10.016158 9.045470 6.721320 5.948175 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969520 4.258900 2.988591 22 C 4.475057 5.641384 6.060764 5.465136 4.278795 23 C 6.407980 7.592692 8.190931 7.761133 6.643898 24 C 6.518126 7.594731 7.960633 7.363570 6.287380 25 C 7.821833 8.807588 9.052853 8.396688 7.400256 26 C 8.936858 9.957311 10.296958 9.712506 8.709221 27 C 10.162065 11.118644 11.366834 10.739306 9.793539 28 C 10.404182 11.260087 11.336792 10.614736 9.749953 29 C 9.470542 10.263775 10.225161 9.429960 8.605570 30 C 8.146453 8.998033 9.027804 8.249652 7.355558 31 C 11.763463 12.570730 12.585946 11.845126 11.033476 32 H 4.996509 5.235845 5.486079 5.386820 5.083810 33 H 4.296607 5.442753 6.347401 6.234894 5.235007 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263817 8.453490 9.130964 8.773131 7.671972 38 H 8.977402 10.065954 10.544701 10.049600 9.003888 39 H 11.040483 12.020293 12.329416 11.745696 10.789651 40 H 9.890989 10.587149 10.407667 9.547444 8.813574 41 H 7.487242 8.271994 8.187377 7.333476 6.476627 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104952 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675840 34 H 3.870695 4.582677 6.217573 6.558855 7.926765 35 H 6.001079 7.048107 9.122706 8.859006 9.887618 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058039 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108004 5.916494 7.110851 43 H 2.776041 3.502006 5.234144 5.407105 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498060 13.747703 13.963595 12.959652 11.630609 33 H 9.529984 10.881032 11.436645 10.743298 9.373942 34 H 8.925894 10.206605 10.589886 9.770303 8.426570 35 H 11.126032 12.148572 12.065397 10.938647 9.797698 36 H 6.254016 7.325304 7.312780 6.220073 4.921225 37 H 2.886190 4.219586 5.268025 5.307094 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317045 9.466560 9.573204 8.551185 7.264183 43 H 7.733748 8.983254 9.337799 8.524622 7.199313 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855330 4.163681 0.000000 34 H 11.975973 5.215707 3.842613 0.000000 35 H 13.269971 6.135911 7.332425 4.262471 0.000000 36 H 8.629828 6.780746 5.429463 4.509845 5.818838 37 H 6.599717 10.698034 7.239584 6.963530 10.046342 38 H 4.577036 12.501044 9.261596 8.836109 11.402388 39 H 2.671658 14.634838 11.600090 11.016310 13.111440 40 H 2.674216 13.300100 11.371117 10.291473 11.063136 41 H 4.594840 10.879718 8.942917 7.882144 8.945360 42 H 10.896139 4.584381 3.830807 4.536831 6.142230 43 H 10.712057 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213233 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543073 6.332606 4.960174 4.304857 0.000000 41 H 4.110382 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492046 10.401432 8.886608 43 H 3.318042 6.064234 7.698131 9.807341 9.053716 41 42 43 41 H 0.000000 42 H 6.520792 0.000000 43 H 6.682339 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660052903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000027 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2668 625. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 3 cycles NFock= 3 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 0.000000802 0.000000136 0.000000430 2 9 -0.000001377 -0.000001490 0.000000646 3 9 -0.000001209 0.000000035 -0.000000463 4 8 -0.000000045 -0.000000052 0.000000101 5 1 0.000000065 -0.000000379 0.000000336 6 7 -0.000001027 0.000000076 -0.000000651 7 7 -0.000001302 0.000000143 -0.000000750 8 7 -0.000000821 0.000000297 -0.000000754 9 7 0.000000455 0.000000018 0.000000033 10 7 0.000001936 0.000000556 0.000000327 11 6 -0.000001378 0.000000188 -0.000000700 12 6 -0.000000530 0.000000271 -0.000000369 13 6 -0.000000560 0.000000334 -0.000000587 14 6 -0.000000459 0.000000089 -0.000000110 15 6 -0.000000871 -0.000000720 -0.000000019 16 6 -0.000000830 -0.000000631 0.000000317 17 6 -0.000001331 -0.000001208 0.000000477 18 6 -0.000001947 -0.000001534 0.000000039 19 6 -0.000001768 0.000000108 -0.000000168 20 6 -0.000001179 -0.000000896 -0.000000140 21 6 -0.000000211 -0.000000019 -0.000000095 22 6 0.000000322 0.000000189 0.000000089 23 6 0.000001295 0.000000219 0.000000246 24 6 0.000000960 0.000000369 0.000000135 25 6 0.000001173 0.000000310 0.000000260 26 6 0.000001713 0.000000395 0.000000396 27 6 0.000001890 0.000000418 0.000000478 28 6 0.000001582 0.000000399 0.000000250 29 6 0.000001042 0.000000408 0.000000111 30 6 0.000000856 0.000000253 0.000000089 31 6 0.000001707 0.000000597 0.000000561 32 1 -0.000001784 0.000000031 -0.000000895 33 1 -0.000000173 0.000000281 -0.000000352 34 1 -0.000000616 -0.000000755 0.000000440 35 1 -0.000002078 -0.000001381 0.000000308 36 1 -0.000000460 0.000000029 -0.000000299 37 1 0.000001669 0.000000291 0.000000521 38 1 0.000001946 0.000000428 0.000000569 39 1 0.000002289 0.000000534 0.000000616 40 1 0.000000782 0.000000360 0.000000056 41 1 0.000000440 0.000000221 0.000000016 42 1 -0.000000795 0.000000434 -0.000000815 43 1 -0.000000173 0.000000649 -0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002289 RMS 0.000000822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000073 Search for a local minimum. Step number 137 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -2.59D-11 DEPred=-3.37D-12 R= 7.70D+00 Trust test= 7.70D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.72855476D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005381 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00001 -0.00001 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19520 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00001 0.00001 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00001 -0.00001 -3.12961 D78 0.00176 -0.00000 0.00000 -0.00001 -0.00001 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00008 -0.00008 -3.08794 D80 0.05420 -0.00000 0.00000 -0.00007 -0.00007 0.05412 D81 0.06450 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.441010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198803 5.352530 7.722981 2 9 0 -0.353037 7.413127 1.487284 3 9 0 2.966453 10.152436 4.811427 4 8 0 2.742721 5.923938 5.048040 5 1 0 1.796897 5.734393 4.989640 6 7 0 5.148900 6.094999 1.614895 7 7 0 4.904312 8.154325 2.517135 8 7 0 4.749825 7.200375 3.460376 9 7 0 1.889757 7.722704 8.747284 10 7 0 -0.115176 9.158101 15.936210 11 6 0 5.141979 7.441127 1.432329 12 6 0 4.893861 5.982676 2.904665 13 6 0 4.426372 7.547118 4.820141 14 6 0 2.929940 7.315455 5.138505 15 6 0 2.021645 8.094488 4.130977 16 6 0 1.198406 7.391210 3.246322 17 6 0 0.432540 8.101808 2.334575 18 6 0 0.407835 9.498240 2.323089 19 6 0 1.253106 10.183129 3.174639 20 6 0 2.054942 9.486337 4.035995 21 6 0 2.579164 7.838788 6.473705 22 6 0 2.214467 7.117884 7.595911 23 6 0 1.759255 5.500522 9.343260 24 6 0 1.640895 6.844518 9.726368 25 6 0 1.266475 7.318414 11.067496 26 6 0 1.061419 6.428828 12.130109 27 6 0 0.705887 6.897848 13.384403 28 6 0 0.550893 8.274392 13.592684 29 6 0 0.755715 9.173229 12.537153 30 6 0 1.110493 8.693795 11.287482 31 6 0 0.183566 8.762091 14.885449 32 1 0 5.323313 7.910869 0.474990 33 1 0 4.805672 5.068025 3.472743 34 1 0 1.178601 6.308514 3.205840 35 1 0 -0.319298 9.997001 1.682682 36 1 0 2.596143 8.916409 6.601155 37 1 0 1.599228 4.618041 9.947930 38 1 0 1.181416 5.359934 11.990820 39 1 0 0.548993 6.204885 14.203599 40 1 0 0.635375 10.238407 12.701921 41 1 0 1.270466 9.380679 10.464075 42 1 0 4.681294 8.595175 4.962314 43 1 0 5.015492 6.929233 5.502397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045699 0.000000 3 F 5.666174 5.438084 0.000000 4 O 2.788847 4.947766 4.241018 0.000000 5 H 2.788997 4.439241 4.573699 0.966396 0.000000 6 N 6.823713 5.659068 5.607467 4.195884 4.770206 7 N 6.501590 5.408297 3.607148 4.006567 4.650309 8 N 5.300193 5.475177 3.704109 2.859796 3.634217 9 N 2.600468 7.604838 4.749088 4.200895 4.252281 10 N 9.343126 14.555857 11.586455 11.712371 11.627777 11 C 7.252367 5.495362 4.847928 4.596919 5.172714 12 C 5.556671 5.620062 4.973685 3.037253 3.741650 13 C 4.266704 5.828262 2.986490 2.349751 3.198255 14 C 3.326734 4.911099 2.856006 1.406967 1.950822 15 C 4.522413 3.618353 2.364492 2.464193 2.521480 16 C 5.019710 2.345564 3.633169 2.789979 2.478385 17 C 6.301836 1.345108 4.093970 4.176475 3.809920 18 C 7.039411 2.371749 3.628543 5.064848 4.817315 19 C 6.701974 3.619361 2.369721 4.885621 4.835410 20 C 5.541022 4.073388 1.369612 3.766691 3.879834 21 C 2.808353 5.800292 2.875087 2.392890 2.691258 22 C 1.769991 6.632841 4.186567 2.862903 2.980111 23 C 1.685351 8.356805 6.605689 4.426669 4.360059 24 C 2.559463 8.495976 6.070920 4.893695 4.867578 25 C 3.989952 9.716597 7.075309 6.352773 6.303238 26 C 4.677054 10.781431 8.429561 7.296396 7.211759 27 C 6.055453 11.955262 9.444491 8.636675 8.544939 28 C 6.760643 12.169617 9.299056 9.129058 9.056296 29 C 6.313200 11.243972 8.095248 8.401958 8.359103 30 C 5.005411 9.991292 6.892859 7.019039 6.992283 31 C 8.184573 13.476590 10.543407 10.553626 10.473626 32 H 8.297050 5.787351 5.420710 5.614279 6.128190 33 H 4.994120 6.004484 5.570102 2.733114 3.434785 34 H 4.728560 2.553336 4.533218 2.447053 1.973283 35 H 8.024784 2.591471 4.539754 6.106671 5.795177 36 H 3.757340 6.091732 2.206358 3.374690 3.655270 37 H 2.418545 9.121753 7.673492 5.198256 5.086252 38 H 4.387435 10.811773 8.814653 7.138486 7.038151 39 H 6.741423 12.805396 10.470919 9.418898 9.309977 40 H 7.148843 11.607208 8.228075 9.035345 9.006363 41 H 4.959979 9.332192 5.951840 6.591664 6.598634 42 H 4.929381 6.230374 2.321315 3.301655 4.062581 43 H 3.918000 6.721339 3.881370 2.526370 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934594 6.033590 0.000000 10 N 15.562557 14.362256 13.533195 7.600051 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317644 13 C 3.592256 2.429190 1.440074 4.678429 12.115606 14 C 4.339254 3.387244 2.478173 3.777714 11.369192 15 C 4.484233 3.304214 2.948239 4.633131 12.044119 16 C 4.466332 3.853284 3.562979 5.554137 12.879467 17 C 5.175836 4.475805 4.551809 6.587111 13.653579 18 C 5.878885 4.697027 5.042469 6.827803 13.627409 19 C 5.858568 4.228435 4.604945 6.124817 12.875580 20 C 5.189940 3.492864 3.580413 5.033282 12.100920 21 C 5.766488 4.600035 3.768221 2.378638 9.926684 22 C 6.740160 5.839815 4.851546 1.340486 8.896646 23 C 8.459948 7.970572 6.814787 2.304411 7.769065 24 C 8.869266 8.021130 7.003909 1.338563 6.855551 25 C 10.291824 9.329591 8.367552 2.436250 5.384959 26 C 11.286659 10.495448 9.453247 3.715342 4.829049 27 C 12.605803 11.717637 10.720600 4.856420 3.506366 28 C 13.013795 11.901027 11.020354 5.057155 2.591660 29 C 12.168455 10.892648 10.111031 4.213452 3.508884 30 C 10.799139 9.570949 8.760058 2.828935 4.829961 31 C 14.417889 13.252547 12.402498 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585640 14.010049 34 H 4.282519 4.214529 3.689695 5.763095 13.109398 35 H 6.717991 5.601595 6.056181 7.743445 14.279652 36 H 6.272138 4.752645 4.177034 2.555344 9.723833 37 H 9.177203 8.868235 7.660487 3.341390 7.707842 38 H 11.132883 10.555533 9.428109 4.074918 5.627906 39 H 13.403234 12.623096 11.578204 5.820034 3.487771 40 H 12.667356 11.238198 10.562410 4.851948 3.491563 41 H 10.205191 8.823980 8.118587 2.465719 5.649231 42 H 4.204135 2.494591 2.050849 4.783292 11.989554 43 H 3.978243 3.228777 2.077004 4.574834 11.838752 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317944 3.259344 1.547362 0.000000 15 C 4.176848 3.770042 2.560717 1.564291 0.000000 16 C 4.341063 3.969519 3.594576 2.565990 1.398191 17 C 4.840389 4.971831 4.736709 3.836324 2.398409 18 C 5.238062 5.729036 5.117693 4.364874 2.800600 19 C 5.067302 5.565231 4.441379 3.859028 2.422324 20 C 4.526782 4.649194 3.162141 2.587253 1.395483 21 C 5.669358 4.641230 2.496301 1.476374 2.421691 22 C 6.831146 5.520475 3.575146 2.567058 3.605095 23 C 8.819954 7.177306 5.635660 4.726992 5.827984 24 C 9.022451 7.606589 5.685384 4.788728 5.745938 25 C 10.386098 9.031829 7.004762 6.157927 7.020532 26 C 11.494268 9.999774 8.124599 7.291091 8.226942 27 C 12.760334 11.322613 9.360029 8.550769 9.422795 28 C 13.024846 11.762104 9.617992 8.834737 9.577024 29 C 12.064684 10.958499 8.698864 7.932123 8.569134 30 C 10.721291 9.588308 7.357745 6.558973 7.239125 31 C 14.398515 13.170088 10.990359 10.229284 10.930823 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164560 34 H 4.487374 3.741662 3.832508 2.795767 2.180896 35 H 6.034958 6.692165 6.194107 5.448940 3.885063 36 H 5.947646 5.248841 2.897707 2.194042 2.665967 37 H 9.645535 7.894581 6.547247 5.672513 6.789776 38 H 11.467308 9.835053 8.168975 7.337277 8.364264 39 H 13.628248 12.107566 10.241334 9.438125 10.353599 40 H 12.455439 11.499225 9.150801 8.426978 8.943111 41 H 10.016132 9.045446 6.721285 5.948168 6.505896 42 H 3.742305 3.332305 1.087945 2.176227 2.831173 43 H 4.104082 2.767486 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793375 2.389756 1.381555 0.000000 20 C 2.397248 2.728358 2.376373 1.367624 0.000000 21 C 3.538760 4.670072 4.969514 4.258897 2.988588 22 C 4.475044 5.641367 6.060748 5.465125 4.278788 23 C 6.407956 7.592662 8.190902 7.761113 6.643885 24 C 6.518103 7.594702 7.960604 7.363549 6.287368 25 C 7.821809 8.807557 9.052820 8.396664 7.400242 26 C 8.936812 9.957250 10.296897 9.712464 8.709198 27 C 10.162021 11.118585 11.366773 10.739264 9.793516 28 C 10.404157 11.260053 11.336756 10.614708 9.749938 29 C 9.470539 10.263770 10.225153 9.429950 8.605563 30 C 8.146454 8.998033 9.027801 8.249646 7.355554 31 C 11.763439 12.570695 12.585908 11.845097 11.033460 32 H 4.996517 5.235855 5.486086 5.386822 5.083807 33 H 4.296606 5.442752 6.347400 6.234892 5.235002 34 H 1.083633 2.128759 3.398188 3.875457 3.399366 35 H 3.396843 2.140556 1.089773 2.175554 3.381697 36 H 3.941422 4.852675 4.840358 3.892215 2.682865 37 H 7.263792 8.453458 9.130934 8.773111 7.671959 38 H 8.977339 10.065871 10.544621 10.049547 9.003860 39 H 11.040426 12.020216 12.329339 11.745644 10.789624 40 H 9.891001 10.587165 10.407679 9.547448 8.813573 41 H 7.487265 8.272025 8.187405 7.333492 6.476633 42 H 4.065055 5.019993 5.103282 4.179695 2.924031 43 H 4.457964 5.693283 6.159407 5.491980 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791316 2.424109 0.000000 24 C 3.528277 2.223187 1.402536 0.000000 25 C 4.805919 3.604275 2.553538 1.470847 0.000000 26 C 6.023823 4.728981 3.019148 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329792 5.216522 4.263923 2.793300 29 C 6.470788 5.546915 4.969589 3.755921 2.420972 30 C 5.104946 4.162925 3.794454 2.477544 1.401569 31 C 8.794817 7.743729 6.620913 5.693593 4.222992 32 H 6.596978 7.810331 9.856900 10.014255 11.358262 33 H 4.651906 5.283633 6.628022 7.230461 8.675853 34 H 3.870692 4.582665 6.217550 6.558834 7.926743 35 H 6.001072 7.048089 9.122672 8.858972 9.887580 36 H 1.085264 2.090433 4.459574 3.869391 4.926440 37 H 4.837739 3.487079 1.081669 2.237861 2.942136 38 H 6.207815 4.844874 2.713529 2.746425 2.166888 39 H 8.157358 6.875238 5.058039 4.652630 3.404389 40 H 6.951775 6.188904 5.915342 4.624226 3.405289 41 H 4.473608 3.773293 4.068262 2.667122 2.148737 42 H 2.697290 3.899162 6.108017 5.916506 7.110862 43 H 2.776044 3.502018 5.234168 5.407126 6.721377 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498079 13.747719 13.963596 12.959640 11.630597 33 H 9.530015 10.881061 11.436657 10.743294 9.373937 34 H 8.925848 10.206562 10.589864 9.770303 8.426573 35 H 11.125958 12.148499 12.065353 10.938637 9.797694 36 H 6.254020 7.325306 7.312777 6.220065 4.921217 37 H 2.886190 4.219589 5.268030 5.307101 4.317989 38 H 1.084590 2.129174 3.384906 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874750 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874469 3.395563 2.146079 1.084159 42 H 8.317081 9.466592 9.573213 8.551169 7.264165 43 H 7.733800 8.983301 9.337818 8.524612 7.199298 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855343 4.163681 0.000000 34 H 11.975950 5.215719 3.842616 0.000000 35 H 13.269925 6.135921 7.332424 4.262470 0.000000 36 H 8.629825 6.780741 5.429460 4.509845 5.818836 37 H 6.599723 10.698042 7.239600 6.963504 10.046306 38 H 4.577035 12.501077 9.261645 8.836045 11.402291 39 H 2.671658 14.634862 11.600130 11.016253 13.111347 40 H 2.674216 13.300077 11.371102 10.291487 11.063151 41 H 4.594840 10.879693 8.942895 7.882170 8.945393 42 H 10.896147 4.584380 3.830807 4.536836 6.142232 43 H 10.712074 5.131587 2.761813 4.514554 7.243025 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610481 2.213227 0.000000 39 H 8.327084 4.661736 2.451589 0.000000 40 H 6.543061 6.332614 4.960174 4.304857 0.000000 41 H 4.110367 4.801792 4.301775 4.958853 2.479314 42 H 2.671487 7.083296 8.492104 10.401478 8.886574 43 H 3.318039 6.064258 7.698212 9.807405 9.053685 41 42 43 41 H 0.000000 42 H 6.520746 0.000000 43 H 6.682294 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167525 0.0585071 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5665657551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000071 -0.000042 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2425 2196. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 0.000000954 0.000000050 0.000000153 2 9 -0.000001373 -0.000001413 0.000000761 3 9 -0.000001371 -0.000000115 -0.000000694 4 8 0.000000042 -0.000000174 0.000000030 5 1 -0.000000046 -0.000000375 0.000000364 6 7 -0.000000770 0.000000204 -0.000000473 7 7 -0.000001366 0.000000141 -0.000000851 8 7 -0.000000716 0.000000298 -0.000000357 9 7 0.000000441 0.000000260 0.000000071 10 7 0.000001923 0.000000586 0.000000398 11 6 -0.000001469 0.000000048 -0.000000886 12 6 -0.000000774 0.000000227 -0.000000706 13 6 -0.000000454 0.000000412 -0.000000634 14 6 -0.000000249 -0.000000064 -0.000000169 15 6 -0.000000918 -0.000000123 -0.000000094 16 6 -0.000001006 -0.000000914 0.000000265 17 6 -0.000001370 -0.000001079 0.000000259 18 6 -0.000001583 -0.000000839 0.000000312 19 6 -0.000001722 -0.000001443 -0.000000110 20 6 -0.000001397 -0.000000079 -0.000000205 21 6 -0.000000189 0.000000124 -0.000000185 22 6 0.000000295 0.000000134 -0.000000004 23 6 0.000001148 0.000000214 0.000000593 24 6 0.000000975 0.000000120 0.000000302 25 6 0.000001169 0.000000285 0.000000303 26 6 0.000001687 0.000000423 0.000000523 27 6 0.000001933 0.000000428 0.000000425 28 6 0.000001549 0.000000507 0.000000379 29 6 0.000001029 0.000000328 0.000000117 30 6 0.000000803 0.000000355 0.000000178 31 6 0.000001761 0.000000491 0.000000294 32 1 -0.000001779 0.000000023 -0.000000856 33 1 -0.000000184 0.000000287 -0.000000352 34 1 -0.000000575 -0.000000826 0.000000414 35 1 -0.000002041 -0.000001458 0.000000353 36 1 -0.000000461 0.000000118 -0.000000300 37 1 0.000001632 0.000000228 0.000000593 38 1 0.000002010 0.000000395 0.000000555 39 1 0.000002331 0.000000531 0.000000632 40 1 0.000000736 0.000000366 0.000000041 41 1 0.000000401 0.000000234 -0.000000031 42 1 -0.000000805 0.000000483 -0.000000769 43 1 -0.000000203 0.000000601 -0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000067 Search for a local minimum. Step number 138 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 5.68D-11 DEPred=-2.44D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.06533003D-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: 0.53287 0.46713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 -0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 -0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 -0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 -0.00000 -0.00000 -0.00000 2.72135 R13 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 -0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 -0.00000 0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 0.00000 2.62038 R26 2.04777 0.00000 -0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 -0.00000 0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 0.00000 2.05085 R33 2.65041 -0.00000 -0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 -0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 -0.00000 0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 -0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 A1 1.55454 0.00000 -0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 -0.00000 0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 -0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 -0.00000 0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 -0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 -0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 -0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 -0.00000 0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 -0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 -0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 -0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 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-0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 D97 3.13911 -0.00000 -0.00000 0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 -0.00000 0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.530793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198793 5.352530 7.722980 2 9 0 -0.353028 7.413148 1.487267 3 9 0 2.966460 10.152437 4.811430 4 8 0 2.742705 5.923939 5.048036 5 1 0 1.796879 5.734400 4.989639 6 7 0 5.148900 6.094987 1.614902 7 7 0 4.904315 8.154314 2.517140 8 7 0 4.749822 7.200365 3.460382 9 7 0 1.889751 7.722705 8.747284 10 7 0 -0.115169 9.158097 15.936215 11 6 0 5.141984 7.441115 1.432336 12 6 0 4.893854 5.982665 2.904671 13 6 0 4.426365 7.547109 4.820145 14 6 0 2.929932 7.315455 5.138503 15 6 0 2.021645 8.094495 4.130972 16 6 0 1.198406 7.391221 3.246313 17 6 0 0.432548 8.101824 2.334563 18 6 0 0.407851 9.498256 2.323078 19 6 0 1.253121 10.183139 3.174633 20 6 0 2.054949 9.486343 4.035992 21 6 0 2.579155 7.838788 6.473704 22 6 0 2.214458 7.117885 7.595910 23 6 0 1.759249 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318414 11.067498 26 6 0 1.061463 6.428830 12.130121 27 6 0 0.705933 6.897849 13.384416 28 6 0 0.550897 8.274390 13.592688 29 6 0 0.755676 9.173224 12.537146 30 6 0 1.110452 8.693791 11.287474 31 6 0 0.183571 8.762087 14.885453 32 1 0 5.323323 7.910856 0.474997 33 1 0 4.805660 5.068015 3.472749 34 1 0 1.178597 6.308525 3.205830 35 1 0 -0.319276 9.997021 1.682667 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599220 4.618042 9.947930 38 1 0 1.181496 5.359939 11.990840 39 1 0 0.549073 6.204888 14.203620 40 1 0 0.635303 10.238400 12.701908 41 1 0 1.270393 9.380674 10.464060 42 1 0 4.681293 8.595166 4.962320 43 1 0 5.015479 6.929221 5.502403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045712 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823708 5.659068 5.607471 4.195884 4.770211 7 N 6.501585 5.408292 3.607152 4.006565 4.650311 8 N 5.300188 5.475175 3.704112 2.859796 3.634220 9 N 2.600468 7.604849 4.749089 4.200895 4.252279 10 N 9.343125 14.555876 11.586458 11.712372 11.627775 11 C 7.252363 5.495358 4.847932 4.596918 5.172718 12 C 5.556665 5.620061 4.973688 3.037253 3.741655 13 C 4.266698 5.828261 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019720 2.345564 3.633169 2.789979 2.478389 17 C 6.301847 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073388 1.369612 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691255 22 C 1.769991 6.632849 4.186568 2.862903 2.980109 23 C 1.685351 8.356822 6.605691 4.426671 4.360060 24 C 2.559463 8.495991 6.070921 4.893696 4.867577 25 C 3.989952 9.716614 7.075311 6.352773 6.303237 26 C 4.677054 10.781466 8.429561 7.296397 7.211765 27 C 6.055452 11.955295 9.444492 8.636676 8.544943 28 C 6.760643 12.169635 9.299059 9.129058 9.056294 29 C 6.313199 11.243973 8.095253 8.401958 8.359096 30 C 5.005410 9.991290 6.892863 7.019040 6.992275 31 C 8.184572 13.476608 10.543410 10.553626 10.473624 32 H 8.297046 5.787345 5.420713 5.614278 6.128194 33 H 4.994113 6.004486 5.570105 2.733116 3.434791 34 H 4.728569 2.553336 4.533217 2.447052 1.973288 35 H 8.024796 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206358 3.374690 3.655267 37 H 2.418546 9.121771 7.673494 5.198258 5.086253 38 H 4.387434 10.811821 8.814651 7.138487 7.038162 39 H 6.741423 12.805441 10.470919 9.418899 9.309985 40 H 7.148842 11.607197 8.228082 9.035345 9.006351 41 H 4.959978 9.332173 5.951847 6.591663 6.598619 42 H 4.929375 6.230373 2.321318 3.301655 4.062582 43 H 3.917989 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633136 12.044126 16 C 4.466332 3.853279 3.562977 5.554145 12.879478 17 C 5.175836 4.475800 4.551807 6.587121 13.653595 18 C 5.878885 4.697023 5.042467 6.827813 13.627427 19 C 5.858570 4.228433 4.604944 6.124824 12.875594 20 C 5.189943 3.492864 3.580414 5.033287 12.100928 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459943 7.970568 6.814782 2.304412 7.769064 24 C 8.869263 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367548 2.436251 5.384959 26 C 11.286648 10.495437 9.453234 3.715341 4.829049 27 C 12.605793 11.717628 10.720588 4.856419 3.506366 28 C 13.013792 11.901026 11.020351 5.057156 2.591660 29 C 12.168459 10.892654 10.111035 4.213453 3.508884 30 C 10.799144 9.570955 8.760064 2.828937 4.829961 31 C 14.417886 13.252546 12.402495 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585637 14.010043 34 H 4.282517 4.214523 3.689691 5.763102 13.109408 35 H 6.717991 5.601590 6.056180 7.743457 14.279674 36 H 6.272140 4.752646 4.177035 2.555344 9.723834 37 H 9.177198 8.868230 7.660481 3.341390 7.707839 38 H 11.132865 10.555515 9.428088 4.074917 5.627906 39 H 13.403220 12.623082 11.578188 5.820033 3.487771 40 H 12.667365 11.238210 10.562421 4.851949 3.491562 41 H 10.205202 8.823994 8.118601 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574827 11.838744 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398409 18 C 5.238059 5.729036 5.117693 4.364875 2.800600 19 C 5.067302 5.565231 4.441379 3.859027 2.422323 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605099 23 C 8.819950 7.177300 5.635654 4.726992 5.827991 24 C 9.022448 7.606584 5.685379 4.788728 5.745945 25 C 10.386095 9.031824 7.004757 6.157928 7.020539 26 C 11.494259 9.999761 8.124584 7.291090 8.226953 27 C 12.760326 11.322602 9.360016 8.550769 9.422806 28 C 13.024845 11.762099 9.617988 8.834738 9.577031 29 C 12.064689 10.958502 8.698869 7.932125 8.569136 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398514 13.170083 10.990355 10.229285 10.930830 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487369 3.741660 3.832506 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894575 6.547241 5.672514 6.789784 38 H 11.467291 9.835032 8.168951 7.337274 8.364279 39 H 13.628235 12.107549 10.241316 9.438124 10.353613 40 H 12.455450 11.499234 9.150813 8.426981 8.943109 41 H 10.016144 9.045457 6.721301 5.948172 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092848 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793374 2.389755 1.381554 0.000000 20 C 2.397248 2.728358 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475050 5.641375 6.060756 5.465130 4.278791 23 C 6.407968 7.592677 8.190916 7.761123 6.643891 24 C 6.518114 7.594716 7.960618 7.363559 6.287374 25 C 7.821820 8.807572 9.052836 8.396675 7.400249 26 C 8.936834 9.957279 10.296926 9.712484 8.709209 27 C 10.162041 11.118613 11.366802 10.739284 9.793527 28 C 10.404169 11.260069 11.336773 10.614722 9.749945 29 C 9.470540 10.263772 10.225157 9.429955 8.605566 30 C 8.146453 8.998033 9.027803 8.249649 7.355556 31 C 11.763450 12.570712 12.585926 11.845111 11.033467 32 H 4.996513 5.235850 5.486083 5.386821 5.083809 33 H 4.296608 5.442754 6.347401 6.234894 5.235005 34 H 1.083633 2.128759 3.398188 3.875456 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682864 37 H 7.263804 8.453474 9.130949 8.773121 7.671965 38 H 8.977369 10.065910 10.544659 10.049572 9.003873 39 H 11.040453 12.020252 12.329376 11.745668 10.789637 40 H 9.890995 10.587158 10.407673 9.547446 8.813573 41 H 7.487254 8.272010 8.187392 7.333485 6.476631 42 H 4.065054 5.019992 5.103281 4.179695 2.924032 43 H 4.457963 5.693283 6.159407 5.491980 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283631 6.628015 7.230455 8.675848 34 H 3.870693 4.582671 6.217561 6.558844 7.926753 35 H 6.001075 7.048098 9.122689 8.858989 9.887598 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188906 5.915340 4.624227 3.405289 41 H 4.473612 3.773295 4.068261 2.667122 2.148737 42 H 2.697290 3.899158 6.108011 5.916500 7.110856 43 H 2.776043 3.502012 5.234156 5.407116 6.721367 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498070 13.747711 13.963596 12.959645 11.630603 33 H 9.530001 10.881048 11.436652 10.743296 9.373940 34 H 8.925870 10.206582 10.589874 9.770303 8.426571 35 H 11.125993 12.148533 12.065374 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220068 4.921221 37 H 2.886190 4.219587 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317064 9.466577 9.573208 8.551176 7.264173 43 H 7.733775 8.983279 9.337809 8.524616 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855337 4.163681 0.000000 34 H 11.975961 5.215713 3.842616 0.000000 35 H 13.269947 6.135916 7.332426 4.262470 0.000000 36 H 8.629826 6.780743 5.429462 4.509844 5.818836 37 H 6.599720 10.698038 7.239593 6.963517 10.046324 38 H 4.577036 12.501061 9.261623 8.836075 11.402337 39 H 2.671658 14.634851 11.600112 11.016280 13.111391 40 H 2.674216 13.300087 11.371109 10.291480 11.063144 41 H 4.594840 10.879704 8.942906 7.882158 8.945378 42 H 10.896143 4.584380 3.830807 4.536834 6.142232 43 H 10.712066 5.131587 2.761812 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610477 2.213229 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543067 6.332610 4.960174 4.304857 0.000000 41 H 4.110374 4.801789 4.301775 4.958854 2.479314 42 H 2.671490 7.083290 8.492077 10.401456 8.886590 43 H 3.318041 6.064246 7.698174 9.807375 9.053700 41 42 43 41 H 0.000000 42 H 6.520767 0.000000 43 H 6.682315 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662411230 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000033 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2028 745. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 998. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000875 0.000000094 0.000000223 2 9 -0.000001345 -0.000001430 0.000000726 3 9 -0.000001267 -0.000000048 -0.000000553 4 8 0.000000015 -0.000000082 0.000000077 5 1 0.000000002 -0.000000375 0.000000353 6 7 -0.000000976 0.000000166 -0.000000573 7 7 -0.000001315 0.000000201 -0.000000811 8 7 -0.000000802 0.000000292 -0.000000614 9 7 0.000000446 0.000000281 0.000000041 10 7 0.000001918 0.000000583 0.000000393 11 6 -0.000001392 0.000000078 -0.000000754 12 6 -0.000000569 0.000000220 -0.000000534 13 6 -0.000000565 0.000000361 -0.000000612 14 6 -0.000000348 0.000000005 -0.000000255 15 6 -0.000000941 -0.000000411 -0.000000086 16 6 -0.000000917 -0.000000767 0.000000278 17 6 -0.000001316 -0.000001061 0.000000391 18 6 -0.000001656 -0.000000962 0.000000306 19 6 -0.000001797 -0.000001227 -0.000000184 20 6 -0.000001381 -0.000000264 -0.000000291 21 6 -0.000000149 0.000000070 -0.000000241 22 6 0.000000291 0.000000062 0.000000117 23 6 0.000001230 0.000000191 0.000000456 24 6 0.000000941 0.000000164 0.000000291 25 6 0.000001165 0.000000334 0.000000285 26 6 0.000001693 0.000000385 0.000000472 27 6 0.000001887 0.000000491 0.000000493 28 6 0.000001554 0.000000452 0.000000354 29 6 0.000001025 0.000000357 0.000000180 30 6 0.000000841 0.000000308 0.000000125 31 6 0.000001774 0.000000502 0.000000310 32 1 -0.000001787 0.000000028 -0.000000862 33 1 -0.000000178 0.000000283 -0.000000340 34 1 -0.000000601 -0.000000780 0.000000439 35 1 -0.000002044 -0.000001462 0.000000354 36 1 -0.000000466 0.000000139 -0.000000282 37 1 0.000001647 0.000000224 0.000000572 38 1 0.000001981 0.000000397 0.000000557 39 1 0.000002317 0.000000534 0.000000608 40 1 0.000000761 0.000000352 0.000000037 41 1 0.000000421 0.000000235 -0.000000021 42 1 -0.000000800 0.000000469 -0.000000793 43 1 -0.000000168 0.000000614 -0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000037 Search for a local minimum. Step number 139 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.73D-11 DEPred=-1.53D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-9.13692449D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000814 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 -0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 -0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 -0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 -0.00000 0.00000 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D45 0.09542 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95771 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 0.00000 0.00000 -0.00000 -0.00000 1.19520 D49 2.22749 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08468 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11510 0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08791 -0.00000 0.00000 -0.00001 -0.00001 -3.08792 D80 0.05416 -0.00000 0.00000 -0.00001 -0.00001 0.05415 D81 0.06446 -0.00000 0.00000 -0.00001 -0.00001 0.06445 D82 -3.07666 -0.00000 0.00000 -0.00001 -0.00001 -3.07667 D83 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.053572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722981 2 9 0 -0.353032 7.413142 1.487274 3 9 0 2.966459 10.152437 4.811428 4 8 0 2.742710 5.923939 5.048036 5 1 0 1.796885 5.734398 4.989641 6 7 0 5.148900 6.094991 1.614899 7 7 0 4.904313 8.154317 2.517138 8 7 0 4.749824 7.200368 3.460379 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115173 9.158099 15.936213 11 6 0 5.141982 7.441119 1.432333 12 6 0 4.893857 5.982668 2.904668 13 6 0 4.426368 7.547112 4.820143 14 6 0 2.929935 7.315455 5.138503 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432545 8.101820 2.334568 18 6 0 0.407845 9.498251 2.323082 19 6 0 1.253116 10.183135 3.174635 20 6 0 2.054948 9.486342 4.035993 21 6 0 2.579159 7.838788 6.473704 22 6 0 2.214461 7.117884 7.595911 23 6 0 1.759252 5.500522 9.343260 24 6 0 1.640893 6.844517 9.726369 25 6 0 1.266475 7.318413 11.067497 26 6 0 1.061449 6.428829 12.130117 27 6 0 0.705918 6.897849 13.384412 28 6 0 0.550895 8.274391 13.592686 29 6 0 0.755688 9.173225 12.537148 30 6 0 1.110465 8.693792 11.287476 31 6 0 0.183568 8.762089 14.885451 32 1 0 5.323319 7.910861 0.474994 33 1 0 4.805666 5.068018 3.472747 34 1 0 1.178598 6.308522 3.205834 35 1 0 -0.319284 9.997016 1.682674 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599224 4.618041 9.947931 38 1 0 1.181471 5.359937 11.990835 39 1 0 0.549047 6.204888 14.203613 40 1 0 0.635325 10.238402 12.701911 41 1 0 1.270416 9.380675 10.464064 42 1 0 4.681294 8.595168 4.962318 43 1 0 5.015484 6.929224 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045708 0.000000 3 F 5.666177 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788997 4.439246 4.573700 0.966396 0.000000 6 N 6.823710 5.659070 5.607470 4.195884 4.770211 7 N 6.501587 5.408294 3.607149 4.006565 4.650311 8 N 5.300190 5.475176 3.704110 2.859796 3.634220 9 N 2.600468 7.604844 4.749090 4.200896 4.252278 10 N 9.343126 14.555868 11.586458 11.712372 11.627774 11 C 7.252364 5.495360 4.847930 4.596918 5.172718 12 C 5.556668 5.620063 4.973687 3.037254 3.741655 13 C 4.266700 5.828262 2.986491 2.349751 3.198256 14 C 3.326735 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364493 2.464193 2.521483 16 C 5.019717 2.345564 3.633169 2.789979 2.478389 17 C 6.301844 1.345108 4.093970 4.176475 3.809924 18 C 7.039419 2.371748 3.628544 5.064848 4.817319 19 C 6.701978 3.619359 2.369721 4.885619 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632846 4.186569 2.862903 2.980109 23 C 1.685351 8.356817 6.605692 4.426671 4.360059 24 C 2.559463 8.495985 6.070923 4.893696 4.867576 25 C 3.989952 9.716608 7.075312 6.352774 6.303236 26 C 4.677055 10.781454 8.429563 7.296398 7.211762 27 C 6.055453 11.955283 9.444493 8.636677 8.544941 28 C 6.760644 12.169628 9.299059 9.129059 9.056293 29 C 6.313200 11.243970 8.095253 8.401959 8.359096 30 C 5.005410 9.991289 6.892863 7.019040 6.992276 31 C 8.184573 13.476600 10.543410 10.553627 10.473623 32 H 8.297047 5.787347 5.420711 5.614278 6.128193 33 H 4.994116 6.004488 5.570105 2.733116 3.434791 34 H 4.728566 2.553336 4.533217 2.447052 1.973288 35 H 8.024792 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091731 2.206360 3.374690 3.655267 37 H 2.418546 9.121766 7.673495 5.198259 5.086252 38 H 4.387435 10.811806 8.814654 7.138488 7.038158 39 H 6.741424 12.805426 10.470921 9.418900 9.309981 40 H 7.148843 11.607198 8.228080 9.035345 9.006353 41 H 4.959978 9.332177 5.951846 6.591663 6.598622 42 H 4.929377 6.230374 2.321317 3.301655 4.062582 43 H 3.917992 6.721338 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008896 6.934593 6.033589 0.000000 10 N 15.562555 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796214 14.317642 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633135 12.044123 16 C 4.466333 3.853280 3.562979 5.554142 12.879473 17 C 5.175837 4.475801 4.551809 6.587117 13.653588 18 C 5.878887 4.697025 5.042469 6.827810 13.627420 19 C 5.858569 4.228432 4.604944 6.124822 12.875588 20 C 5.189942 3.492863 3.580414 5.033286 12.100925 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851545 1.340486 8.896646 23 C 8.459946 7.970570 6.814784 2.304412 7.769064 24 C 8.869265 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495441 9.453240 3.715342 4.829049 27 C 12.605797 11.717631 10.720593 4.856420 3.506366 28 C 13.013794 11.901027 11.020352 5.057156 2.591660 29 C 12.168458 10.892652 10.111034 4.213453 3.508884 30 C 10.799143 9.570953 8.760062 2.828936 4.829961 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010046 34 H 4.282519 4.214524 3.689693 5.763099 13.109404 35 H 6.717993 5.601592 6.056181 7.743452 14.279664 36 H 6.272140 4.752646 4.177035 2.555344 9.723833 37 H 9.177200 8.868232 7.660484 3.341391 7.707840 38 H 11.132872 10.555522 9.428096 4.074917 5.627906 39 H 13.403226 12.623087 11.578194 5.820034 3.487771 40 H 12.667362 11.238206 10.562417 4.851948 3.491562 41 H 10.205199 8.823990 8.118597 2.465721 5.649231 42 H 4.204136 2.494593 2.050850 4.783290 11.989552 43 H 3.978243 3.228778 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341062 3.969521 3.594576 2.565990 1.398191 17 C 4.840387 4.971833 4.736709 3.836324 2.398409 18 C 5.238060 5.729037 5.117693 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831146 5.520474 3.575144 2.567058 3.605098 23 C 8.819952 7.177303 5.635657 4.726993 5.827990 24 C 9.022449 7.606587 5.685381 4.788729 5.745943 25 C 10.386096 9.031827 7.004760 6.157928 7.020537 26 C 11.494263 9.999766 8.124590 7.291091 8.226950 27 C 12.760329 11.322607 9.360021 8.550769 9.422803 28 C 13.024846 11.762102 9.617990 8.834738 9.577028 29 C 12.064687 10.958502 8.698868 7.932124 8.569135 30 C 10.721295 9.588311 7.357750 6.558975 7.239125 31 C 14.398514 13.170086 10.990357 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487371 3.741662 3.832507 2.795766 2.180895 35 H 6.034957 6.692167 6.194107 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645533 7.894578 6.547244 5.672515 6.789782 38 H 11.467298 9.835040 8.168960 7.337276 8.364275 39 H 13.628240 12.107556 10.241323 9.438125 10.353609 40 H 12.455446 11.499232 9.150810 8.426980 8.943109 41 H 10.016140 9.045454 6.721296 5.948170 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538761 4.670074 4.969515 4.258898 2.988589 22 C 4.475048 5.641373 6.060753 5.465128 4.278791 23 C 6.407964 7.592672 8.190912 7.761120 6.643890 24 C 6.518111 7.594712 7.960614 7.363556 6.287373 25 C 7.821816 8.807566 9.052830 8.396671 7.400247 26 C 8.936827 9.957269 10.296916 9.712477 8.709206 27 C 10.162035 11.118603 11.366792 10.739277 9.793524 28 C 10.404164 11.260063 11.336766 10.614717 9.749942 29 C 9.470539 10.263770 10.225154 9.429952 8.605565 30 C 8.146452 8.998032 9.027801 8.249648 7.355555 31 C 11.763445 12.570705 12.585919 11.845105 11.033464 32 H 4.996515 5.235852 5.486084 5.386821 5.083808 33 H 4.296610 5.442756 6.347403 6.234894 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941421 4.852675 4.840358 3.892215 2.682864 37 H 7.263801 8.453469 9.130944 8.773118 7.671964 38 H 8.977360 10.065898 10.544647 10.049564 9.003870 39 H 11.040444 12.020240 12.329364 11.745660 10.789633 40 H 9.890996 10.587158 10.407673 9.547445 8.813572 41 H 7.487256 8.272013 8.187395 7.333486 6.476631 42 H 4.065055 5.019993 5.103282 4.179695 2.924032 43 H 4.457964 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221654 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546915 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856898 10.014254 11.358261 33 H 4.651908 5.283633 6.628018 7.230459 8.675851 34 H 3.870692 4.582669 6.217558 6.558840 7.926749 35 H 6.001074 7.048094 9.122683 8.858983 9.887591 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844874 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624227 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899160 6.108013 5.916503 7.110858 43 H 2.776043 3.502014 5.234161 5.407120 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498074 13.747714 13.963596 12.959643 11.630601 33 H 9.530007 10.881054 11.436655 10.743296 9.373940 34 H 8.925863 10.206575 10.589870 9.770302 8.426571 35 H 11.125981 12.148520 12.065365 10.938638 9.797694 36 H 6.254019 7.325306 7.312778 6.220067 4.921219 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317070 9.466582 9.573210 8.551174 7.264171 43 H 7.733784 8.983287 9.337813 8.524616 7.199303 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855340 4.163681 0.000000 34 H 11.975956 5.215715 3.842618 0.000000 35 H 13.269937 6.135919 7.332427 4.262470 0.000000 36 H 8.629825 6.780743 5.429462 4.509844 5.818835 37 H 6.599722 10.698040 7.239596 6.963513 10.046318 38 H 4.577035 12.501067 9.261632 8.836065 11.402322 39 H 2.671658 14.634855 11.600120 11.016271 13.111375 40 H 2.674216 13.300084 11.371108 10.291481 11.063143 41 H 4.594840 10.879700 8.942903 7.882160 8.945380 42 H 10.896145 4.584380 3.830807 4.536834 6.142233 43 H 10.712070 5.131587 2.761812 4.514552 7.243025 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213229 0.000000 39 H 8.327083 4.661737 2.451590 0.000000 40 H 6.543064 6.332611 4.960174 4.304857 0.000000 41 H 4.110371 4.801790 4.301775 4.958853 2.479314 42 H 2.671489 7.083293 8.492086 10.401464 8.886585 43 H 3.318041 6.064251 7.698187 9.807386 9.053696 41 42 43 41 H 0.000000 42 H 6.520761 0.000000 43 H 6.682308 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167525 0.0585071 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662484181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2168 1837. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000862 0.000000138 0.000000304 2 9 -0.000001396 -0.000001487 0.000000670 3 9 -0.000001292 -0.000000067 -0.000000562 4 8 -0.000000034 -0.000000092 0.000000066 5 1 0.000000050 -0.000000363 0.000000352 6 7 -0.000000940 0.000000126 -0.000000574 7 7 -0.000001325 0.000000199 -0.000000792 8 7 -0.000000788 0.000000265 -0.000000620 9 7 0.000000440 0.000000157 0.000000075 10 7 0.000001915 0.000000585 0.000000404 11 6 -0.000001402 0.000000099 -0.000000768 12 6 -0.000000613 0.000000239 -0.000000511 13 6 -0.000000509 0.000000384 -0.000000571 14 6 -0.000000394 -0.000000085 -0.000000144 15 6 -0.000000841 -0.000000341 -0.000000001 16 6 -0.000000912 -0.000000835 0.000000271 17 6 -0.000001372 -0.000001147 0.000000360 18 6 -0.000001759 -0.000001092 0.000000186 19 6 -0.000001663 -0.000000774 -0.000000051 20 6 -0.000001335 -0.000000400 -0.000000256 21 6 -0.000000202 0.000000071 -0.000000079 22 6 0.000000334 0.000000112 -0.000000002 23 6 0.000001237 0.000000230 0.000000390 24 6 0.000000965 0.000000238 0.000000218 25 6 0.000001172 0.000000298 0.000000274 26 6 0.000001712 0.000000392 0.000000453 27 6 0.000001907 0.000000478 0.000000477 28 6 0.000001554 0.000000460 0.000000345 29 6 0.000001015 0.000000356 0.000000163 30 6 0.000000820 0.000000310 0.000000136 31 6 0.000001777 0.000000500 0.000000301 32 1 -0.000001784 0.000000032 -0.000000876 33 1 -0.000000179 0.000000302 -0.000000355 34 1 -0.000000604 -0.000000802 0.000000435 35 1 -0.000002085 -0.000001429 0.000000304 36 1 -0.000000462 0.000000065 -0.000000302 37 1 0.000001655 0.000000264 0.000000549 38 1 0.000001984 0.000000421 0.000000564 39 1 0.000002323 0.000000532 0.000000611 40 1 0.000000756 0.000000346 0.000000033 41 1 0.000000412 0.000000226 -0.000000009 42 1 -0.000000806 0.000000454 -0.000000801 43 1 -0.000000193 0.000000636 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000015 Search for a local minimum. Step number 140 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 4.55D-13 DEPred=-1.05D-12 R=-4.32D-01 Trust test=-4.32D-01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.20224519D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001619 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 -0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 -0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13548 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76474 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08220 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 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0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11510 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08792 0.00000 0.00000 0.00002 0.00002 -3.08790 D80 0.05415 0.00000 0.00000 0.00002 0.00002 0.05417 D81 0.06445 0.00000 0.00000 0.00002 0.00002 0.06447 D82 -3.07667 0.00000 0.00000 0.00002 0.00002 -3.07665 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.034778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353025 7.413155 1.487262 3 9 0 2.966462 10.152438 4.811430 4 8 0 2.742699 5.923940 5.048035 5 1 0 1.796873 5.734402 4.989639 6 7 0 5.148899 6.094983 1.614904 7 7 0 4.904316 8.154311 2.517142 8 7 0 4.749821 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115167 9.158095 15.936217 11 6 0 5.141985 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904673 13 6 0 4.426363 7.547107 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391225 3.246310 17 6 0 0.432551 8.101829 2.334559 18 6 0 0.407856 9.498261 2.323074 19 6 0 1.253126 10.183142 3.174630 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579152 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726370 25 6 0 1.266476 7.318413 11.067499 26 6 0 1.061477 6.428830 12.130125 27 6 0 0.705947 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755663 9.173222 12.537144 30 6 0 1.110439 8.693790 11.287472 31 6 0 0.183573 8.762086 14.885455 32 1 0 5.323326 7.910852 0.475000 33 1 0 4.805656 5.068012 3.472751 34 1 0 1.178596 6.308529 3.205827 35 1 0 -0.319269 9.997028 1.682662 36 1 0 2.596133 8.916410 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181522 5.359940 11.990846 39 1 0 0.549099 6.204889 14.203627 40 1 0 0.635280 10.238397 12.701903 41 1 0 1.270369 9.380672 10.464055 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015475 6.929217 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045716 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439248 4.573700 0.966396 0.000000 6 N 6.823707 5.659067 5.607473 4.195884 4.770214 7 N 6.501584 5.408290 3.607152 4.006565 4.650312 8 N 5.300186 5.475174 3.704113 2.859795 3.634221 9 N 2.600468 7.604852 4.749090 4.200896 4.252278 10 N 9.343125 14.555882 11.586459 11.712372 11.627774 11 C 7.252361 5.495356 4.847933 4.596918 5.172720 12 C 5.556663 5.620061 4.973689 3.037253 3.741657 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019723 2.345564 3.633169 2.789978 2.478391 17 C 6.301851 1.345108 4.093970 4.176475 3.809926 18 C 7.039426 2.371748 3.628544 5.064848 4.817320 19 C 6.701983 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875089 2.392891 2.691254 22 C 1.769991 6.632852 4.186568 2.862903 2.980108 23 C 1.685351 8.356827 6.605692 4.426671 4.360060 24 C 2.559463 8.495996 6.070923 4.893696 4.867576 25 C 3.989952 9.716620 7.075312 6.352774 6.303236 26 C 4.677054 10.781477 8.429562 7.296398 7.211766 27 C 6.055452 11.955306 9.444492 8.636676 8.544944 28 C 6.760643 12.169641 9.299060 9.129059 9.056293 29 C 6.313199 11.243973 8.095255 8.401958 8.359093 30 C 5.005410 9.991290 6.892865 7.019040 6.992272 31 C 8.184572 13.476614 10.543411 10.553626 10.473622 32 H 8.297045 5.787343 5.420714 5.614277 6.128195 33 H 4.994111 6.004486 5.570106 2.733116 3.434793 34 H 4.728572 2.553337 4.533217 2.447051 1.973290 35 H 8.024800 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121777 7.673495 5.198259 5.086253 38 H 4.387434 10.811837 8.814650 7.138487 7.038166 39 H 6.741423 12.805455 10.470919 9.418900 9.309987 40 H 7.148842 11.607193 8.228084 9.035345 9.006347 41 H 4.959978 9.332167 5.951850 6.591663 6.598614 42 H 4.929373 6.230372 2.321318 3.301655 4.062582 43 H 3.917985 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633138 12.044128 16 C 4.466332 3.853278 3.562977 5.554147 12.879482 17 C 5.175835 4.475798 4.551807 6.587124 13.653600 18 C 5.878885 4.697022 5.042467 6.827817 13.627433 19 C 5.858569 4.228432 4.604944 6.124827 12.875599 20 C 5.189944 3.492864 3.580415 5.033289 12.100931 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769063 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453230 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892656 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760065 2.828937 4.829960 31 C 14.417886 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214521 3.689690 5.763105 13.109411 35 H 6.717991 5.601589 6.056179 7.743461 14.279681 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177196 8.868229 7.660479 3.341391 7.707838 38 H 11.132860 10.555509 9.428081 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667368 11.238214 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118605 2.465722 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989549 43 H 3.978243 3.228778 2.077004 4.574825 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341059 3.969519 3.594575 2.565990 1.398191 17 C 4.840384 4.971831 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649197 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520472 3.575141 2.567058 3.605100 23 C 8.819949 7.177298 5.635652 4.726993 5.827994 24 C 9.022447 7.606583 5.685377 4.788728 5.745947 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550769 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577033 29 C 12.064690 10.958503 8.698871 7.932126 8.569137 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487367 3.741659 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645530 7.894573 6.547239 5.672515 6.789786 38 H 11.467286 9.835026 8.168943 7.337273 8.364284 39 H 13.628231 12.107544 10.241310 9.438124 10.353618 40 H 12.455453 11.499237 9.150817 8.426982 8.943109 41 H 10.016148 9.045461 6.721307 5.948173 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969518 4.258899 2.988590 22 C 4.475052 5.641378 6.060759 5.465132 4.278793 23 C 6.407972 7.592681 8.190921 7.761126 6.643894 24 C 6.518117 7.594721 7.960623 7.363563 6.287376 25 C 7.821824 8.807577 9.052841 8.396679 7.400251 26 C 8.936841 9.957288 10.296935 9.712490 8.709213 27 C 10.162048 11.118622 11.366811 10.739291 9.793531 28 C 10.404172 11.260074 11.336779 10.614726 9.749948 29 C 9.470541 10.263773 10.225158 9.429956 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763454 12.570717 12.585932 11.845115 11.033470 32 H 4.996512 5.235849 5.486081 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263808 8.453479 9.130954 8.773124 7.671968 38 H 8.977378 10.065923 10.544671 10.049581 9.003878 39 H 11.040461 12.020264 12.329387 11.745677 10.789641 40 H 9.890993 10.587155 10.407672 9.547446 8.813573 41 H 7.487250 8.272006 8.187388 7.333482 6.476630 42 H 4.065054 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104950 4.162926 3.794453 2.477544 1.401569 31 C 8.794819 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628012 7.230454 8.675846 34 H 3.870694 4.582673 6.217565 6.558847 7.926756 35 H 6.001077 7.048101 9.122694 8.858994 9.887604 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207812 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624227 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108009 5.916498 7.110855 43 H 2.776042 3.502010 5.234153 5.407113 6.721364 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630605 33 H 9.529996 10.881044 11.436650 10.743297 9.373941 34 H 8.925877 10.206589 10.589877 9.770303 8.426571 35 H 11.126004 12.148544 12.065381 10.938643 9.797697 36 H 6.254018 7.325305 7.312779 6.220070 4.921222 37 H 2.886190 4.219587 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317059 9.466573 9.573207 8.551179 7.264176 43 H 7.733768 8.983272 9.337806 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842616 0.000000 35 H 13.269953 6.135915 7.332426 4.262471 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599719 10.698037 7.239590 6.963521 10.046329 38 H 4.577036 12.501057 9.261616 8.836085 11.402352 39 H 2.671658 14.634848 11.600106 11.016288 13.111405 40 H 2.674216 13.300091 11.371112 10.291478 11.063141 41 H 4.594840 10.879708 8.942909 7.882154 8.945373 42 H 10.896142 4.584381 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761812 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671491 7.083288 8.492068 10.401450 8.886595 43 H 3.318042 6.064243 7.698162 9.807366 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661342651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000021 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1781 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2168 1837. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 0.000000838 0.000000136 0.000000309 2 9 -0.000001371 -0.000001474 0.000000672 3 9 -0.000001296 -0.000000064 -0.000000554 4 8 -0.000000001 -0.000000068 0.000000089 5 1 0.000000034 -0.000000365 0.000000349 6 7 -0.000001017 0.000000140 -0.000000597 7 7 -0.000001301 0.000000214 -0.000000804 8 7 -0.000000818 0.000000258 -0.000000676 9 7 0.000000444 0.000000186 0.000000049 10 7 0.000001920 0.000000578 0.000000383 11 6 -0.000001377 0.000000112 -0.000000744 12 6 -0.000000534 0.000000228 -0.000000461 13 6 -0.000000572 0.000000350 -0.000000579 14 6 -0.000000410 -0.000000014 -0.000000175 15 6 -0.000000867 -0.000000456 -0.000000017 16 6 -0.000000891 -0.000000766 0.000000283 17 6 -0.000001348 -0.000001096 0.000000402 18 6 -0.000001756 -0.000001123 0.000000222 19 6 -0.000001747 -0.000000802 -0.000000128 20 6 -0.000001284 -0.000000405 -0.000000260 21 6 -0.000000174 0.000000055 -0.000000168 22 6 0.000000315 0.000000076 0.000000073 23 6 0.000001259 0.000000214 0.000000365 24 6 0.000000941 0.000000236 0.000000263 25 6 0.000001171 0.000000324 0.000000263 26 6 0.000001711 0.000000393 0.000000430 27 6 0.000001895 0.000000473 0.000000491 28 6 0.000001561 0.000000437 0.000000323 29 6 0.000001021 0.000000373 0.000000161 30 6 0.000000842 0.000000273 0.000000110 31 6 0.000001756 0.000000528 0.000000379 32 1 -0.000001785 0.000000031 -0.000000874 33 1 -0.000000176 0.000000290 -0.000000345 34 1 -0.000000613 -0.000000787 0.000000435 35 1 -0.000002065 -0.000001437 0.000000325 36 1 -0.000000465 0.000000089 -0.000000293 37 1 0.000001657 0.000000246 0.000000554 38 1 0.000001974 0.000000411 0.000000565 39 1 0.000002315 0.000000532 0.000000612 40 1 0.000000761 0.000000352 0.000000039 41 1 0.000000420 0.000000231 -0.000000010 42 1 -0.000000800 0.000000461 -0.000000805 43 1 -0.000000169 0.000000629 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000814 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 141 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -1.36D-11 DEPred=-2.03D-12 R= 6.70D+00 Trust test= 6.70D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.98639697D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00927 0.00000 0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09542 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08790 -0.00000 0.00000 -0.00001 -0.00001 -3.08791 D80 0.05417 -0.00000 0.00000 -0.00001 -0.00001 0.05416 D81 0.06447 -0.00000 0.00000 -0.00001 -0.00001 0.06447 D82 -3.07665 -0.00000 0.00000 -0.00001 -0.00001 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-2.722078D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198792 5.352530 7.722980 2 9 0 -0.353027 7.413150 1.487266 3 9 0 2.966461 10.152437 4.811429 4 8 0 2.742703 5.923939 5.048036 5 1 0 1.796877 5.734401 4.989639 6 7 0 5.148899 6.094986 1.614902 7 7 0 4.904315 8.154313 2.517141 8 7 0 4.749822 7.200364 3.460382 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115168 9.158097 15.936215 11 6 0 5.141984 7.441114 1.432336 12 6 0 4.893854 5.982664 2.904671 13 6 0 4.426365 7.547108 4.820145 14 6 0 2.929931 7.315455 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391222 3.246312 17 6 0 0.432549 8.101826 2.334562 18 6 0 0.407852 9.498258 2.323077 19 6 0 1.253123 10.183139 3.174632 20 6 0 2.054950 9.486344 4.035992 21 6 0 2.579155 7.838788 6.473704 22 6 0 2.214457 7.117885 7.595910 23 6 0 1.759248 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061468 6.428830 12.130122 27 6 0 0.705938 6.897849 13.384418 28 6 0 0.550897 8.274389 13.592688 29 6 0 0.755671 9.173223 12.537145 30 6 0 1.110448 8.693791 11.287473 31 6 0 0.183572 8.762087 14.885454 32 1 0 5.323324 7.910855 0.474998 33 1 0 4.805659 5.068014 3.472749 34 1 0 1.178597 6.308527 3.205829 35 1 0 -0.319274 9.997024 1.682666 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599219 4.618042 9.947930 38 1 0 1.181505 5.359939 11.990843 39 1 0 0.549082 6.204888 14.203622 40 1 0 0.635295 10.238399 12.701906 41 1 0 1.270384 9.380673 10.464058 42 1 0 4.681293 8.595165 4.962320 43 1 0 5.015478 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045713 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823708 5.659067 5.607471 4.195884 4.770212 7 N 6.501585 5.408291 3.607151 4.006565 4.650311 8 N 5.300187 5.475175 3.704112 2.859796 3.634221 9 N 2.600468 7.604850 4.749090 4.200895 4.252278 10 N 9.343125 14.555877 11.586458 11.712372 11.627774 11 C 7.252362 5.495357 4.847932 4.596918 5.172719 12 C 5.556665 5.620061 4.973689 3.037253 3.741656 13 C 4.266697 5.828261 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019720 2.345564 3.633169 2.789979 2.478390 17 C 6.301848 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800295 2.875089 2.392890 2.691255 22 C 1.769991 6.632850 4.186568 2.862903 2.980109 23 C 1.685351 8.356824 6.605692 4.426671 4.360060 24 C 2.559463 8.495992 6.070923 4.893696 4.867577 25 C 3.989952 9.716616 7.075312 6.352774 6.303236 26 C 4.677054 10.781469 8.429562 7.296398 7.211765 27 C 6.055453 11.955299 9.444492 8.636676 8.544944 28 C 6.760643 12.169637 9.299060 9.129059 9.056293 29 C 6.313199 11.243972 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892864 7.019040 6.992273 31 C 8.184572 13.476610 10.543411 10.553626 10.473623 32 H 8.297046 5.787344 5.420713 5.614277 6.128194 33 H 4.994113 6.004486 5.570106 2.733116 3.434792 34 H 4.728570 2.553336 4.533217 2.447051 1.973289 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121773 7.673495 5.198258 5.086253 38 H 4.387434 10.811827 8.814651 7.138487 7.038164 39 H 6.741423 12.805445 10.470919 9.418900 9.309986 40 H 7.148842 11.607194 8.228083 9.035345 9.006349 41 H 4.959978 9.332170 5.951849 6.591663 6.598617 42 H 4.929375 6.230373 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562554 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633137 12.044127 16 C 4.466332 3.853279 3.562977 5.554145 12.879479 17 C 5.175835 4.475800 4.551807 6.587122 13.653596 18 C 5.878885 4.697023 5.042468 6.827814 13.627429 19 C 5.858569 4.228432 4.604944 6.124825 12.875595 20 C 5.189943 3.492864 3.580414 5.033288 12.100929 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459943 7.970568 6.814781 2.304412 7.769064 24 C 8.869263 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367548 2.436251 5.384959 26 C 11.286647 10.495436 9.453233 3.715341 4.829049 27 C 12.605792 11.717627 10.720588 4.856419 3.506366 28 C 13.013792 11.901026 11.020350 5.057156 2.591660 29 C 12.168459 10.892654 10.111036 4.213453 3.508884 30 C 10.799144 9.570956 8.760064 2.828937 4.829960 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585637 14.010043 34 H 4.282517 4.214522 3.689691 5.763103 13.109409 35 H 6.717991 5.601590 6.056180 7.743458 14.279675 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660481 3.341391 7.707839 38 H 11.132864 10.555513 9.428086 4.074917 5.627906 39 H 13.403219 12.623081 11.578186 5.820033 3.487771 40 H 12.667366 11.238211 10.562422 4.851949 3.491562 41 H 10.205203 8.823996 8.118603 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574827 11.838744 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520473 3.575142 2.567058 3.605100 23 C 8.819950 7.177300 5.635654 4.726993 5.827992 24 C 9.022448 7.606584 5.685379 4.788729 5.745945 25 C 10.386095 9.031824 7.004757 6.157928 7.020540 26 C 11.494258 9.999760 8.124583 7.291090 8.226955 27 C 12.760325 11.322601 9.360015 8.550769 9.422808 28 C 13.024845 11.762099 9.617988 8.834738 9.577031 29 C 12.064689 10.958503 8.698870 7.932125 8.569136 30 C 10.721297 9.588313 7.357752 6.558976 7.239126 31 C 14.398513 13.170083 10.990355 10.229285 10.930831 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487368 3.741660 3.832506 2.795766 2.180895 35 H 6.034955 6.692166 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894574 6.547241 5.672515 6.789785 38 H 11.467290 9.835031 8.168949 7.337274 8.364281 39 H 13.628234 12.107548 10.241314 9.438124 10.353615 40 H 12.455451 11.499235 9.150815 8.426981 8.943109 41 H 10.016145 9.045458 6.721303 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641376 6.060757 5.465131 4.278792 23 C 6.407969 7.592678 8.190918 7.761123 6.643892 24 C 6.518115 7.594718 7.960620 7.363560 6.287375 25 C 7.821821 8.807573 9.052837 8.396676 7.400250 26 C 8.936836 9.957282 10.296929 9.712486 8.709210 27 C 10.162044 11.118616 11.366804 10.739286 9.793529 28 C 10.404170 11.260071 11.336774 10.614723 9.749946 29 C 9.470540 10.263772 10.225156 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763451 12.570713 12.585927 11.845112 11.033468 32 H 4.996513 5.235850 5.486082 5.386820 5.083808 33 H 4.296608 5.442754 6.347402 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682864 37 H 7.263805 8.453475 9.130950 8.773121 7.671966 38 H 8.977372 10.065915 10.544663 10.049575 9.003875 39 H 11.040456 12.020256 12.329379 11.745671 10.789638 40 H 9.890994 10.587156 10.407672 9.547445 8.813573 41 H 7.487252 8.272008 8.187390 7.333483 6.476630 42 H 4.065054 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283631 6.628014 7.230455 8.675847 34 H 3.870693 4.582671 6.217562 6.558845 7.926754 35 H 6.001076 7.048098 9.122690 8.858990 9.887600 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844873 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188906 5.915340 4.624227 3.405289 41 H 4.473613 3.773295 4.068261 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916500 7.110856 43 H 2.776043 3.502012 5.234156 5.407115 6.721367 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498070 13.747711 13.963596 12.959646 11.630603 33 H 9.530000 10.881047 11.436652 10.743296 9.373940 34 H 8.925872 10.206584 10.589875 9.770302 8.426571 35 H 11.125996 12.148536 12.065375 10.938641 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317063 9.466576 9.573208 8.551177 7.264174 43 H 7.733773 8.983277 9.337808 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855337 4.163681 0.000000 34 H 11.975961 5.215713 3.842616 0.000000 35 H 13.269948 6.135916 7.332426 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818836 37 H 6.599720 10.698038 7.239592 6.963518 10.046325 38 H 4.577036 12.501060 9.261621 8.836078 11.402341 39 H 2.671658 14.634850 11.600111 11.016283 13.111395 40 H 2.674216 13.300088 11.371110 10.291479 11.063142 41 H 4.594840 10.879706 8.942907 7.882156 8.945375 42 H 10.896143 4.584380 3.830807 4.536833 6.142232 43 H 10.712066 5.131587 2.761812 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213230 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543067 6.332610 4.960174 4.304857 0.000000 41 H 4.110375 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083290 8.492074 10.401455 8.886592 43 H 3.318041 6.064246 7.698171 9.807373 9.053701 41 42 43 41 H 0.000000 42 H 6.520770 0.000000 43 H 6.682317 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661947068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3274 344. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000868 0.000000125 0.000000285 2 9 -0.000001377 -0.000001464 0.000000690 3 9 -0.000001282 -0.000000053 -0.000000561 4 8 -0.000000013 -0.000000087 0.000000070 5 1 0.000000026 -0.000000370 0.000000351 6 7 -0.000000935 0.000000133 -0.000000581 7 7 -0.000001327 0.000000175 -0.000000791 8 7 -0.000000783 0.000000278 -0.000000612 9 7 0.000000446 0.000000190 0.000000046 10 7 0.000001919 0.000000581 0.000000395 11 6 -0.000001405 0.000000108 -0.000000771 12 6 -0.000000618 0.000000250 -0.000000504 13 6 -0.000000525 0.000000373 -0.000000592 14 6 -0.000000379 -0.000000030 -0.000000167 15 6 -0.000000883 -0.000000403 -0.000000043 16 6 -0.000000910 -0.000000782 0.000000281 17 6 -0.000001343 -0.000001121 0.000000387 18 6 -0.000001744 -0.000001113 0.000000200 19 6 -0.000001723 -0.000000824 -0.000000112 20 6 -0.000001328 -0.000000410 -0.000000233 21 6 -0.000000189 0.000000069 -0.000000137 22 6 0.000000317 0.000000104 0.000000037 23 6 0.000001233 0.000000206 0.000000404 24 6 0.000000960 0.000000224 0.000000241 25 6 0.000001171 0.000000309 0.000000276 26 6 0.000001704 0.000000392 0.000000475 27 6 0.000001902 0.000000508 0.000000485 28 6 0.000001552 0.000000461 0.000000356 29 6 0.000001013 0.000000334 0.000000185 30 6 0.000000823 0.000000320 0.000000140 31 6 0.000001779 0.000000492 0.000000283 32 1 -0.000001783 0.000000030 -0.000000876 33 1 -0.000000178 0.000000291 -0.000000352 34 1 -0.000000603 -0.000000790 0.000000434 35 1 -0.000002067 -0.000001432 0.000000324 36 1 -0.000000464 0.000000082 -0.000000295 37 1 0.000001652 0.000000248 0.000000561 38 1 0.000001986 0.000000406 0.000000559 39 1 0.000002325 0.000000533 0.000000606 40 1 0.000000755 0.000000345 0.000000031 41 1 0.000000413 0.000000228 -0.000000017 42 1 -0.000000803 0.000000457 -0.000000797 43 1 -0.000000183 0.000000628 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002325 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000011 Search for a local minimum. Step number 142 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.38699405D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001491 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 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D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 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D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.719727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198785 5.352530 7.722979 2 9 0 -0.353021 7.413162 1.487255 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742693 5.923940 5.048034 5 1 0 1.796867 5.734405 4.989638 6 7 0 5.148898 6.094979 1.614906 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200358 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115163 9.158094 15.936219 11 6 0 5.141987 7.441107 1.432340 12 6 0 4.893849 5.982658 2.904675 13 6 0 4.426361 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391229 3.246306 17 6 0 0.432555 8.101835 2.334554 18 6 0 0.407862 9.498267 2.323069 19 6 0 1.253132 10.183145 3.174628 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579149 7.838789 6.473703 22 6 0 2.214451 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061494 6.428831 12.130129 27 6 0 0.705965 6.897850 13.384425 28 6 0 0.550900 8.274388 13.592690 29 6 0 0.755648 9.173220 12.537142 30 6 0 1.110424 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323330 7.910848 0.475002 33 1 0 4.805651 5.068008 3.472753 34 1 0 1.178595 6.308533 3.205823 35 1 0 -0.319260 9.997035 1.682656 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181552 5.359942 11.990854 39 1 0 0.549130 6.204890 14.203635 40 1 0 0.635252 10.238395 12.701898 41 1 0 1.270340 9.380670 10.464049 42 1 0 4.681293 8.595159 4.962324 43 1 0 5.015471 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045720 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770215 7 N 6.501582 5.408288 3.607154 4.006565 4.650312 8 N 5.300184 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604857 4.749090 4.200895 4.252278 10 N 9.343125 14.555890 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847935 4.596917 5.172720 12 C 5.556661 5.620059 4.973691 3.037253 3.741658 13 C 4.266694 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301854 1.345108 4.093970 4.176474 3.809927 18 C 7.039429 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769992 6.632855 4.186568 2.862903 2.980108 23 C 1.685351 8.356833 6.605692 4.426671 4.360061 24 C 2.559463 8.496002 6.070922 4.893696 4.867577 25 C 3.989952 9.716626 7.075312 6.352774 6.303236 26 C 4.677054 10.781490 8.429561 7.296398 7.211769 27 C 6.055452 11.955319 9.444492 8.636676 8.544947 28 C 6.760643 12.169648 9.299061 9.129059 9.056293 29 C 6.313199 11.243974 8.095256 8.401958 8.359091 30 C 5.005410 9.991290 6.892866 7.019039 6.992269 31 C 8.184572 13.476622 10.543412 10.553626 10.473622 32 H 8.297043 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024804 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206359 3.374690 3.655265 37 H 2.418546 9.121783 7.673495 5.198259 5.086254 38 H 4.387434 10.811855 8.814649 7.138487 7.038171 39 H 6.741423 12.805472 10.470918 9.418900 9.309991 40 H 7.148842 11.607189 8.228086 9.035345 9.006343 41 H 4.959978 9.332160 5.951852 6.591663 6.598609 42 H 4.929371 6.230372 2.321319 3.301655 4.062582 43 H 3.917982 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466331 3.853277 3.562975 5.554150 12.879486 17 C 5.175834 4.475797 4.551805 6.587128 13.653606 18 C 5.878885 4.697021 5.042466 6.827821 13.627440 19 C 5.858569 4.228431 4.604944 6.124830 12.875603 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495430 9.453225 3.715341 4.829049 27 C 12.605786 11.717621 10.720580 4.856419 3.506366 28 C 13.013790 11.901024 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799146 9.570960 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282515 4.214519 3.689689 5.763107 13.109416 35 H 6.717990 5.601588 6.056178 7.743465 14.279689 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660477 3.341391 7.707837 38 H 11.132853 10.555502 9.428073 4.074915 5.627906 39 H 13.403210 12.623072 11.578176 5.820033 3.487771 40 H 12.667371 11.238218 10.562428 4.851950 3.491562 41 H 10.205209 8.824004 8.118611 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859026 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726993 5.827996 24 C 9.022446 7.606581 5.685375 4.788728 5.745949 25 C 10.386093 9.031821 7.004754 6.157928 7.020544 26 C 11.494252 9.999752 8.124574 7.291090 8.226962 27 C 12.760320 11.322593 9.360007 8.550768 9.422814 28 C 13.024844 11.762096 9.617985 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932127 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894570 6.547237 5.672515 6.789788 38 H 11.467280 9.835018 8.168934 7.337272 8.364290 39 H 13.628226 12.107538 10.241303 9.438123 10.353623 40 H 12.455457 11.499240 9.150822 8.426983 8.943108 41 H 10.016152 9.045465 6.721313 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475055 5.641381 6.060761 5.465134 4.278794 23 C 6.407976 7.592686 8.190926 7.761129 6.643896 24 C 6.518121 7.594726 7.960628 7.363566 6.287378 25 C 7.821828 8.807582 9.052847 8.396683 7.400253 26 C 8.936849 9.957299 10.296946 9.712497 8.709216 27 C 10.162056 11.118633 11.366822 10.739298 9.793535 28 C 10.404177 11.260080 11.336785 10.614731 9.749950 29 C 9.470541 10.263774 10.225159 9.429958 8.605569 30 C 8.146453 8.998033 9.027804 8.249651 7.355557 31 C 11.763458 12.570723 12.585938 11.845120 11.033473 32 H 4.996511 5.235847 5.486080 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263812 8.453484 9.130959 8.773127 7.671970 38 H 8.977390 10.065938 10.544685 10.049590 9.003883 39 H 11.040472 12.020278 12.329401 11.745686 10.789646 40 H 9.890992 10.587152 10.407669 9.547445 8.813573 41 H 7.487246 8.272000 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230451 8.675843 34 H 3.870694 4.582675 6.217569 6.558851 7.926760 35 H 6.001078 7.048104 9.122700 8.859000 9.887611 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915339 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110853 43 H 2.776042 3.502008 5.234149 5.407109 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498064 13.747706 13.963595 12.959649 11.630607 33 H 9.529991 10.881038 11.436648 10.743297 9.373941 34 H 8.925885 10.206597 10.589881 9.770303 8.426570 35 H 11.126017 12.148557 12.065388 10.938645 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317053 9.466567 9.573206 8.551182 7.264179 43 H 7.733758 8.983264 9.337803 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975968 5.215710 3.842615 0.000000 35 H 13.269961 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698036 7.239587 6.963525 10.046335 38 H 4.577036 12.501051 9.261607 8.836096 11.402369 39 H 2.671658 14.634843 11.600099 11.016298 13.111422 40 H 2.674216 13.300095 11.371114 10.291476 11.063138 41 H 4.594840 10.879713 8.942913 7.882149 8.945367 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712060 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492058 10.401442 8.886601 43 H 3.318042 6.064239 7.698148 9.807355 9.053710 41 42 43 41 H 0.000000 42 H 6.520782 0.000000 43 H 6.682330 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660727949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3025 2929. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2844 1374. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000837 0.000000137 0.000000314 2 9 -0.000001374 -0.000001477 0.000000669 3 9 -0.000001297 -0.000000061 -0.000000553 4 8 -0.000000009 -0.000000078 0.000000085 5 1 0.000000041 -0.000000362 0.000000348 6 7 -0.000001015 0.000000128 -0.000000596 7 7 -0.000001302 0.000000214 -0.000000795 8 7 -0.000000816 0.000000261 -0.000000687 9 7 0.000000445 0.000000164 0.000000053 10 7 0.000001920 0.000000578 0.000000385 11 6 -0.000001378 0.000000119 -0.000000739 12 6 -0.000000538 0.000000230 -0.000000455 13 6 -0.000000565 0.000000350 -0.000000580 14 6 -0.000000415 -0.000000014 -0.000000158 15 6 -0.000000858 -0.000000458 -0.000000012 16 6 -0.000000893 -0.000000765 0.000000280 17 6 -0.000001357 -0.000001120 0.000000399 18 6 -0.000001777 -0.000001163 0.000000194 19 6 -0.000001731 -0.000000709 -0.000000109 20 6 -0.000001266 -0.000000441 -0.000000241 21 6 -0.000000180 0.000000054 -0.000000153 22 6 0.000000319 0.000000089 0.000000069 23 6 0.000001260 0.000000225 0.000000361 24 6 0.000000943 0.000000245 0.000000249 25 6 0.000001172 0.000000316 0.000000263 26 6 0.000001714 0.000000394 0.000000421 27 6 0.000001897 0.000000458 0.000000483 28 6 0.000001562 0.000000439 0.000000319 29 6 0.000001024 0.000000380 0.000000150 30 6 0.000000842 0.000000272 0.000000108 31 6 0.000001753 0.000000534 0.000000393 32 1 -0.000001786 0.000000032 -0.000000876 33 1 -0.000000176 0.000000293 -0.000000349 34 1 -0.000000612 -0.000000790 0.000000436 35 1 -0.000002071 -0.000001427 0.000000320 36 1 -0.000000465 0.000000082 -0.000000291 37 1 0.000001659 0.000000255 0.000000548 38 1 0.000001970 0.000000416 0.000000565 39 1 0.000002312 0.000000530 0.000000614 40 1 0.000000764 0.000000352 0.000000041 41 1 0.000000422 0.000000229 -0.000000006 42 1 -0.000000801 0.000000459 -0.000000806 43 1 -0.000000172 0.000000633 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000814 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 0.000000011 Search for a local minimum. Step number 143 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.00D-11 DEPred=-1.72D-12 R= 5.82D+00 Trust test= 5.82D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.84294396D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001074 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00001 -0.00001 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00001 -0.00001 0.05417 D81 0.06449 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07663 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.512608D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413153 1.487263 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742701 5.923939 5.048035 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904316 8.154311 2.517142 8 7 0 4.749822 7.200362 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936216 11 6 0 5.141985 7.441112 1.432337 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838788 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061475 6.428830 12.130124 27 6 0 0.705946 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755665 9.173222 12.537144 30 6 0 1.110441 8.693790 11.287472 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805656 5.068012 3.472750 34 1 0 1.178596 6.308528 3.205828 35 1 0 -0.319270 9.997027 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599217 4.618042 9.947930 38 1 0 1.181518 5.359940 11.990846 39 1 0 0.549096 6.204889 14.203626 40 1 0 0.635283 10.238398 12.701903 41 1 0 1.270372 9.380672 10.464055 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015477 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300186 5.475174 3.704112 2.859795 3.634221 9 N 2.600468 7.604852 4.749090 4.200895 4.252278 10 N 9.343125 14.555881 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809926 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605692 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352774 6.303237 26 C 4.677054 10.781475 8.429562 7.296398 7.211767 27 C 6.055453 11.955304 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992272 31 C 8.184572 13.476613 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128195 33 H 4.994112 6.004485 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673495 5.198258 5.086254 38 H 4.387434 10.811834 8.814650 7.138487 7.038166 39 H 6.741423 12.805453 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332167 5.951849 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466331 3.853278 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551807 6.587123 13.653599 18 C 5.878885 4.697023 5.042467 6.827816 13.627431 19 C 5.858569 4.228432 4.604944 6.124826 12.875597 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495435 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892655 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760065 2.828937 4.829960 31 C 14.417886 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743459 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707839 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578184 5.820033 3.487771 40 H 12.667367 11.238213 10.562424 4.851950 3.491562 41 H 10.205205 8.823998 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969519 3.594574 2.565990 1.398191 17 C 4.840384 4.971831 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760324 11.322599 9.360013 8.550769 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932126 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835027 8.168945 7.337273 8.364283 39 H 13.628231 12.107545 10.241311 9.438124 10.353617 40 H 12.455452 11.499236 9.150817 8.426982 8.943109 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407970 7.592680 8.190919 7.761125 6.643893 24 C 6.518117 7.594719 7.960621 7.363562 6.287376 25 C 7.821823 8.807575 9.052839 8.396678 7.400250 26 C 8.936840 9.957286 10.296933 9.712489 8.709212 27 C 10.162047 11.118620 11.366809 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614725 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763453 12.570715 12.585930 11.845114 11.033469 32 H 4.996512 5.235849 5.486082 5.386820 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130952 8.773123 7.671967 38 H 8.977377 10.065921 10.544669 10.049579 9.003877 39 H 11.040460 12.020262 12.329385 11.745675 10.789640 40 H 9.890993 10.587155 10.407671 9.547445 8.813573 41 H 7.487250 8.272006 8.187388 7.333482 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776043 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747710 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743297 9.373940 34 H 8.925876 10.206588 10.589877 9.770303 8.426571 35 H 11.126002 12.148542 12.065379 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219587 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317060 9.466573 9.573208 8.551179 7.264176 43 H 7.733769 8.983274 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975963 5.215712 3.842615 0.000000 35 H 13.269951 6.135916 7.332426 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698037 7.239591 6.963519 10.046327 38 H 4.577036 12.501058 9.261617 8.836083 11.402349 39 H 2.671658 14.634848 11.600107 11.016287 13.111402 40 H 2.674216 13.300090 11.371111 10.291478 11.063140 41 H 4.594840 10.879708 8.942908 7.882154 8.945372 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761812 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492070 10.401451 8.886594 43 H 3.318041 6.064244 7.698164 9.807368 9.053704 41 42 43 41 H 0.000000 42 H 6.520773 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661966113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2938 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3117 460. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000874 0.000000113 0.000000283 2 9 -0.000001379 -0.000001463 0.000000694 3 9 -0.000001319 -0.000000080 -0.000000596 4 8 -0.000000008 -0.000000108 0.000000064 5 1 0.000000024 -0.000000363 0.000000353 6 7 -0.000000922 0.000000154 -0.000000545 7 7 -0.000001325 0.000000208 -0.000000826 8 7 -0.000000778 0.000000258 -0.000000559 9 7 0.000000440 0.000000165 0.000000070 10 7 0.000001925 0.000000575 0.000000377 11 6 -0.000001412 0.000000081 -0.000000789 12 6 -0.000000628 0.000000224 -0.000000562 13 6 -0.000000516 0.000000384 -0.000000579 14 6 -0.000000373 -0.000000066 -0.000000148 15 6 -0.000000858 -0.000000343 -0.000000023 16 6 -0.000000934 -0.000000822 0.000000266 17 6 -0.000001367 -0.000001130 0.000000352 18 6 -0.000001738 -0.000001098 0.000000203 19 6 -0.000001700 -0.000000838 -0.000000086 20 6 -0.000001306 -0.000000354 -0.000000217 21 6 -0.000000197 0.000000079 -0.000000119 22 6 0.000000320 0.000000121 0.000000019 23 6 0.000001222 0.000000228 0.000000423 24 6 0.000000964 0.000000225 0.000000239 25 6 0.000001174 0.000000294 0.000000272 26 6 0.000001710 0.000000408 0.000000446 27 6 0.000001916 0.000000428 0.000000458 28 6 0.000001565 0.000000454 0.000000311 29 6 0.000001026 0.000000373 0.000000123 30 6 0.000000825 0.000000297 0.000000134 31 6 0.000001742 0.000000538 0.000000409 32 1 -0.000001783 0.000000030 -0.000000869 33 1 -0.000000179 0.000000297 -0.000000351 34 1 -0.000000599 -0.000000804 0.000000431 35 1 -0.000002071 -0.000001429 0.000000319 36 1 -0.000000463 0.000000080 -0.000000301 37 1 0.000001653 0.000000256 0.000000555 38 1 0.000001984 0.000000415 0.000000566 39 1 0.000002320 0.000000531 0.000000626 40 1 0.000000752 0.000000357 0.000000043 41 1 0.000000412 0.000000230 -0.000000011 42 1 -0.000000802 0.000000468 -0.000000796 43 1 -0.000000187 0.000000626 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 Search for a local minimum. Step number 144 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 Trust test= 0.00D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.37775407D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001639 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 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0.00002 0.06450 D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.100539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198782 5.352531 7.722978 2 9 0 -0.353018 7.413166 1.487250 3 9 0 2.966465 10.152438 4.811432 4 8 0 2.742690 5.923941 5.048034 5 1 0 1.796863 5.734406 4.989638 6 7 0 5.148898 6.094976 1.614908 7 7 0 4.904319 8.154304 2.517146 8 7 0 4.749819 7.200356 3.460387 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115160 9.158092 15.936221 11 6 0 5.141989 7.441105 1.432342 12 6 0 4.893847 5.982656 2.904677 13 6 0 4.426360 7.547102 4.820149 14 6 0 2.929923 7.315456 5.138502 15 6 0 2.021644 8.094500 4.130968 16 6 0 1.198408 7.391231 3.246304 17 6 0 0.432557 8.101838 2.334551 18 6 0 0.407866 9.498270 2.323066 19 6 0 1.253135 10.183148 3.174626 20 6 0 2.054955 9.486349 4.035990 21 6 0 2.579147 7.838789 6.473703 22 6 0 2.214449 7.117885 7.595909 23 6 0 1.759243 5.500523 9.343259 24 6 0 1.640889 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061503 6.428831 12.130132 27 6 0 0.705976 6.897849 13.384428 28 6 0 0.550901 8.274387 13.592691 29 6 0 0.755640 9.173219 12.537140 30 6 0 1.110415 8.693788 11.287467 31 6 0 0.183578 8.762084 14.885458 32 1 0 5.323333 7.910845 0.475004 33 1 0 4.805647 5.068006 3.472755 34 1 0 1.178595 6.308535 3.205821 35 1 0 -0.319255 9.997040 1.682652 36 1 0 2.596129 8.916410 6.601153 37 1 0 1.599211 4.618043 9.947930 38 1 0 1.181570 5.359943 11.990858 39 1 0 0.549149 6.204890 14.203640 40 1 0 0.635237 10.238393 12.701895 41 1 0 1.270324 9.380669 10.464045 42 1 0 4.681292 8.595157 4.962325 43 1 0 5.015468 6.929211 5.502409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823703 5.659064 5.607475 4.195884 4.770215 7 N 6.501581 5.408287 3.607155 4.006564 4.650313 8 N 5.300182 5.475172 3.704115 2.859795 3.634222 9 N 2.600468 7.604860 4.749090 4.200895 4.252278 10 N 9.343125 14.555895 11.586460 11.712372 11.627774 11 C 7.252359 5.495352 4.847936 4.596917 5.172721 12 C 5.556659 5.620058 4.973692 3.037253 3.741658 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019727 2.345564 3.633169 2.789978 2.478393 17 C 6.301856 1.345108 4.093970 4.176474 3.809928 18 C 7.039431 2.371748 3.628544 5.064847 4.817322 19 C 6.701986 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392891 2.691253 22 C 1.769992 6.632857 4.186568 2.862903 2.980108 23 C 1.685351 8.356837 6.605692 4.426671 4.360062 24 C 2.559463 8.496006 6.070922 4.893696 4.867577 25 C 3.989952 9.716631 7.075312 6.352774 6.303237 26 C 4.677054 10.781499 8.429561 7.296398 7.211771 27 C 6.055452 11.955328 9.444492 8.636676 8.544948 28 C 6.760643 12.169653 9.299061 9.129058 9.056293 29 C 6.313199 11.243975 8.095257 8.401958 8.359089 30 C 5.005410 9.991290 6.892867 7.019039 6.992268 31 C 8.184572 13.476627 10.543412 10.553626 10.473623 32 H 8.297042 5.787339 5.420717 5.614277 6.128197 33 H 4.994106 6.004484 5.570108 2.733116 3.434794 34 H 4.728577 2.553337 4.533217 2.447050 1.973293 35 H 8.024806 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418546 9.121787 7.673495 5.198259 5.086255 38 H 4.387434 10.811866 8.814648 7.138487 7.038174 39 H 6.741423 12.805483 10.470918 9.418900 9.309993 40 H 7.148842 11.607188 8.228087 9.035345 9.006341 41 H 4.959978 9.332157 5.951854 6.591662 6.598607 42 H 4.929370 6.230371 2.321319 3.301655 4.062582 43 H 3.917980 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033585 0.000000 10 N 15.562551 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317636 13 C 3.592256 2.429190 1.440074 4.678422 12.115599 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633141 12.044133 16 C 4.466330 3.853276 3.562975 5.554152 12.879490 17 C 5.175833 4.475796 4.551805 6.587130 13.653611 18 C 5.878884 4.697021 5.042466 6.827823 13.627445 19 C 5.858569 4.228431 4.604944 6.124832 12.875607 20 C 5.189945 3.492865 3.580415 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851541 1.340486 8.896646 23 C 8.459938 7.970564 6.814776 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286637 10.495427 9.453222 3.715341 4.829049 27 C 12.605783 11.717619 10.720577 4.856419 3.506366 28 C 13.013788 11.901024 11.020347 5.057156 2.591660 29 C 12.168462 10.892659 10.111039 4.213454 3.508884 30 C 10.799147 9.570961 8.760068 2.828938 4.829960 31 C 14.417883 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010037 34 H 4.282513 4.214518 3.689688 5.763109 13.109419 35 H 6.717989 5.601587 6.056178 7.743468 14.279695 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177192 8.868226 7.660475 3.341391 7.707837 38 H 11.132848 10.555498 9.428068 4.074915 5.627906 39 H 13.403206 12.623069 11.578172 5.820033 3.487771 40 H 12.667372 11.238221 10.562430 4.851951 3.491562 41 H 10.205211 8.824007 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989547 43 H 3.978243 3.228778 2.077004 4.574821 11.838736 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969517 3.594573 2.565990 1.398191 17 C 4.840382 4.971829 4.736706 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859026 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575139 2.567058 3.605103 23 C 8.819946 7.177294 5.635648 4.726992 5.827997 24 C 9.022445 7.606579 5.685374 4.788728 5.745950 25 C 10.386092 9.031819 7.004752 6.157928 7.020545 26 C 11.494249 9.999748 8.124570 7.291089 8.226964 27 C 12.760317 11.322590 9.360004 8.550768 9.422817 28 C 13.024843 11.762095 9.617984 8.834738 9.577037 29 C 12.064693 10.958504 8.698873 7.932127 8.569138 30 C 10.721301 9.588315 7.357757 6.558977 7.239127 31 C 14.398512 13.170079 10.990351 10.229286 10.930837 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487364 3.741656 3.832503 2.795765 2.180895 35 H 6.034951 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645526 7.894568 6.547235 5.672515 6.789790 38 H 11.467276 9.835012 8.168929 7.337271 8.364293 39 H 13.628222 12.107533 10.241299 9.438123 10.353626 40 H 12.455459 11.499242 9.150824 8.426984 8.943108 41 H 10.016155 9.045467 6.721316 5.948175 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670077 4.969519 4.258900 2.988591 22 C 4.475056 5.641383 6.060763 5.465135 4.278795 23 C 6.407978 7.592690 8.190929 7.761131 6.643897 24 C 6.518124 7.594729 7.960631 7.363568 6.287379 25 C 7.821831 8.807586 9.052850 8.396686 7.400255 26 C 8.936854 9.957306 10.296953 9.712502 8.709219 27 C 10.162061 11.118639 11.366828 10.739303 9.793537 28 C 10.404180 11.260085 11.336789 10.614734 9.749952 29 C 9.470542 10.263775 10.225161 9.429959 8.605570 30 C 8.146454 8.998034 9.027805 8.249652 7.355558 31 C 11.763461 12.570727 12.585943 11.845124 11.033475 32 H 4.996510 5.235846 5.486080 5.386820 5.083810 33 H 4.296607 5.442753 6.347401 6.234894 5.235007 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263815 8.453487 9.130962 8.773129 7.671971 38 H 8.977396 10.065947 10.544694 10.049595 9.003885 39 H 11.040478 12.020286 12.329410 11.745692 10.789649 40 H 9.890991 10.587152 10.407669 9.547445 8.813574 41 H 7.487244 8.271998 8.187381 7.333478 6.476628 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856893 10.014250 11.358258 33 H 4.651907 5.283628 6.628007 7.230449 8.675841 34 H 3.870695 4.582676 6.217571 6.558853 7.926763 35 H 6.001079 7.048106 9.122703 8.859003 9.887615 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776042 3.502007 5.234146 5.407107 6.721358 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498062 13.747704 13.963595 12.959651 11.630608 33 H 9.529987 10.881034 11.436646 10.743297 9.373941 34 H 8.925890 10.206601 10.589884 9.770304 8.426571 35 H 11.126025 12.148565 12.065394 10.938647 9.797698 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317049 9.466563 9.573205 8.551183 7.264181 43 H 7.733752 8.983259 9.337801 8.524621 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855331 4.163681 0.000000 34 H 11.975971 5.215708 3.842614 0.000000 35 H 13.269967 6.135912 7.332425 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818838 37 H 6.599718 10.698034 7.239585 6.963528 10.046339 38 H 4.577036 12.501047 9.261601 8.836103 11.402379 39 H 2.671658 14.634840 11.600094 11.016305 13.111432 40 H 2.674216 13.300097 11.371115 10.291475 11.063138 41 H 4.594840 10.879716 8.942915 7.882147 8.945364 42 H 10.896140 4.584381 3.830807 4.536831 6.142230 43 H 10.712058 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332607 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492052 10.401437 8.886604 43 H 3.318042 6.064236 7.698139 9.807347 9.053713 41 42 43 41 H 0.000000 42 H 6.520787 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660233728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000021 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1901 1858. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000834 0.000000128 0.000000320 2 9 -0.000001365 -0.000001468 0.000000677 3 9 -0.000001262 -0.000000034 -0.000000525 4 8 -0.000000006 -0.000000055 0.000000093 5 1 0.000000030 -0.000000373 0.000000346 6 7 -0.000001020 0.000000125 -0.000000616 7 7 -0.000001302 0.000000189 -0.000000781 8 7 -0.000000820 0.000000273 -0.000000695 9 7 0.000000446 0.000000173 0.000000044 10 7 0.000001921 0.000000576 0.000000381 11 6 -0.000001376 0.000000126 -0.000000731 12 6 -0.000000533 0.000000250 -0.000000438 13 6 -0.000000573 0.000000344 -0.000000593 14 6 -0.000000407 0.000000020 -0.000000189 15 6 -0.000000889 -0.000000525 -0.000000033 16 6 -0.000000878 -0.000000726 0.000000292 17 6 -0.000001333 -0.000001108 0.000000424 18 6 -0.000001777 -0.000001187 0.000000200 19 6 -0.000001771 -0.000000687 -0.000000157 20 6 -0.000001283 -0.000000493 -0.000000242 21 6 -0.000000174 0.000000039 -0.000000173 22 6 0.000000311 0.000000090 0.000000096 23 6 0.000001266 0.000000208 0.000000349 24 6 0.000000944 0.000000253 0.000000241 25 6 0.000001169 0.000000328 0.000000271 26 6 0.000001708 0.000000396 0.000000430 27 6 0.000001889 0.000000482 0.000000497 28 6 0.000001562 0.000000430 0.000000321 29 6 0.000001022 0.000000371 0.000000168 30 6 0.000000845 0.000000270 0.000000110 31 6 0.000001761 0.000000524 0.000000367 32 1 -0.000001785 0.000000032 -0.000000880 33 1 -0.000000176 0.000000285 -0.000000345 34 1 -0.000000612 -0.000000775 0.000000439 35 1 -0.000002063 -0.000001430 0.000000329 36 1 -0.000000465 0.000000089 -0.000000290 37 1 0.000001658 0.000000250 0.000000549 38 1 0.000001969 0.000000410 0.000000565 39 1 0.000002312 0.000000535 0.000000608 40 1 0.000000766 0.000000349 0.000000041 41 1 0.000000424 0.000000230 -0.000000006 42 1 -0.000000800 0.000000454 -0.000000805 43 1 -0.000000168 0.000000632 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000016 Search for a local minimum. Step number 145 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -9.09D-13 DEPred=-2.10D-12 R= 4.33D-01 Trust test= 4.33D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.61328426D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001556 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06450 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07662 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.945111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413154 1.487262 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742700 5.923940 5.048035 5 1 0 1.796874 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749822 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101829 2.334559 18 6 0 0.407856 9.498260 2.323075 19 6 0 1.253126 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838788 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061476 6.428830 12.130125 27 6 0 0.705947 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755664 9.173222 12.537144 30 6 0 1.110439 8.693790 11.287472 31 6 0 0.183574 8.762087 14.885455 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805656 5.068012 3.472750 34 1 0 1.178597 6.308529 3.205827 35 1 0 -0.319270 9.997027 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947930 38 1 0 1.181521 5.359940 11.990846 39 1 0 0.549099 6.204889 14.203627 40 1 0 0.635280 10.238398 12.701903 41 1 0 1.270369 9.380672 10.464054 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015476 6.929217 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408290 3.607152 4.006565 4.650312 8 N 5.300186 5.475173 3.704112 2.859796 3.634220 9 N 2.600468 7.604852 4.749090 4.200895 4.252279 10 N 9.343125 14.555882 11.586458 11.712372 11.627775 11 C 7.252362 5.495355 4.847933 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605691 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781476 8.429561 7.296397 7.211767 27 C 6.055452 11.955306 9.444492 8.636676 8.544945 28 C 6.760643 12.169641 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992272 31 C 8.184572 13.476614 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994111 6.004485 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673494 5.198258 5.086254 38 H 4.387434 10.811836 8.814650 7.138487 7.038167 39 H 6.741423 12.805454 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332167 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853278 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551806 6.587123 13.653599 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858569 4.228432 4.604944 6.124826 12.875597 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892656 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760065 2.828937 4.829961 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743460 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723835 37 H 9.177196 8.868229 7.660480 3.341391 7.707838 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238214 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989549 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698871 7.932126 8.569136 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467286 9.835026 8.168944 7.337273 8.364284 39 H 13.628231 12.107544 10.241311 9.438124 10.353617 40 H 12.455453 11.499237 9.150817 8.426982 8.943108 41 H 10.016148 9.045460 6.721307 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407971 7.592680 8.190919 7.761125 6.643893 24 C 6.518117 7.594720 7.960621 7.363562 6.287376 25 C 7.821823 8.807576 9.052840 8.396678 7.400251 26 C 8.936840 9.957287 10.296934 9.712489 8.709212 27 C 10.162048 11.118621 11.366810 10.739290 9.793530 28 C 10.404172 11.260073 11.336777 10.614725 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763453 12.570716 12.585930 11.845114 11.033470 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130952 8.773123 7.671967 38 H 8.977378 10.065922 10.544670 10.049579 9.003877 39 H 11.040461 12.020263 12.329386 11.745675 10.789641 40 H 9.890993 10.587154 10.407670 9.547445 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207812 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776043 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630605 33 H 9.529997 10.881044 11.436650 10.743297 9.373940 34 H 8.925876 10.206588 10.589877 9.770303 8.426571 35 H 11.126002 12.148542 12.065379 10.938642 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219587 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317059 9.466573 9.573207 8.551179 7.264176 43 H 7.733768 8.983273 9.337807 8.524618 7.199308 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842615 0.000000 35 H 13.269952 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698037 7.239591 6.963520 10.046327 38 H 4.577036 12.501057 9.261616 8.836084 11.402350 39 H 2.671658 14.634848 11.600106 11.016288 13.111403 40 H 2.674216 13.300091 11.371112 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882154 8.945371 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761812 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492069 10.401450 8.886595 43 H 3.318041 6.064244 7.698163 9.807367 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682322 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662025548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2341 1857. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000878 0.000000114 0.000000288 2 9 -0.000001386 -0.000001465 0.000000691 3 9 -0.000001300 -0.000000059 -0.000000583 4 8 -0.000000014 -0.000000111 0.000000061 5 1 0.000000027 -0.000000368 0.000000353 6 7 -0.000000900 0.000000132 -0.000000562 7 7 -0.000001336 0.000000164 -0.000000796 8 7 -0.000000766 0.000000281 -0.000000575 9 7 0.000000444 0.000000153 0.000000064 10 7 0.000001922 0.000000578 0.000000386 11 6 -0.000001420 0.000000112 -0.000000791 12 6 -0.000000655 0.000000247 -0.000000528 13 6 -0.000000500 0.000000382 -0.000000593 14 6 -0.000000367 -0.000000045 -0.000000145 15 6 -0.000000871 -0.000000361 -0.000000034 16 6 -0.000000925 -0.000000805 0.000000277 17 6 -0.000001359 -0.000001150 0.000000363 18 6 -0.000001756 -0.000001134 0.000000177 19 6 -0.000001696 -0.000000748 -0.000000084 20 6 -0.000001313 -0.000000424 -0.000000206 21 6 -0.000000202 0.000000075 -0.000000109 22 6 0.000000319 0.000000137 0.000000012 23 6 0.000001220 0.000000223 0.000000422 24 6 0.000000970 0.000000232 0.000000221 25 6 0.000001172 0.000000292 0.000000277 26 6 0.000001705 0.000000401 0.000000465 27 6 0.000001912 0.000000453 0.000000461 28 6 0.000001557 0.000000465 0.000000339 29 6 0.000001025 0.000000355 0.000000142 30 6 0.000000821 0.000000317 0.000000142 31 6 0.000001759 0.000000515 0.000000348 32 1 -0.000001782 0.000000029 -0.000000876 33 1 -0.000000178 0.000000293 -0.000000356 34 1 -0.000000598 -0.000000798 0.000000429 35 1 -0.000002073 -0.000001422 0.000000318 36 1 -0.000000462 0.000000069 -0.000000300 37 1 0.000001652 0.000000260 0.000000556 38 1 0.000001983 0.000000413 0.000000561 39 1 0.000002318 0.000000531 0.000000617 40 1 0.000000756 0.000000352 0.000000039 41 1 0.000000416 0.000000227 -0.000000011 42 1 -0.000000804 0.000000459 -0.000000794 43 1 -0.000000192 0.000000629 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 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 0.000000011 Search for a local minimum. Step number 146 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 7.73D-12 DEPred=-1.95D-12 R=-3.97D+00 Trust test=-3.97D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.76416373D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001030 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00001 0.00001 -3.08788 D80 0.05417 0.00000 0.00000 0.00001 0.00001 0.05418 D81 0.06447 0.00000 0.00000 0.00001 0.00001 0.06449 D82 -3.07665 0.00000 0.00000 0.00001 0.00001 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.735543D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198785 5.352530 7.722978 2 9 0 -0.353020 7.413162 1.487255 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742693 5.923940 5.048034 5 1 0 1.796867 5.734405 4.989638 6 7 0 5.148898 6.094979 1.614906 7 7 0 4.904318 8.154306 2.517144 8 7 0 4.749820 7.200358 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115162 9.158093 15.936219 11 6 0 5.141988 7.441107 1.432340 12 6 0 4.893849 5.982658 2.904675 13 6 0 4.426361 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130969 16 6 0 1.198407 7.391229 3.246306 17 6 0 0.432555 8.101835 2.334554 18 6 0 0.407862 9.498267 2.323069 19 6 0 1.253132 10.183146 3.174628 20 6 0 2.054954 9.486348 4.035991 21 6 0 2.579149 7.838789 6.473703 22 6 0 2.214451 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343259 24 6 0 1.640889 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061494 6.428831 12.130129 27 6 0 0.705966 6.897849 13.384425 28 6 0 0.550900 8.274388 13.592690 29 6 0 0.755648 9.173220 12.537142 30 6 0 1.110423 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885457 32 1 0 5.323331 7.910847 0.475003 33 1 0 4.805650 5.068008 3.472753 34 1 0 1.178595 6.308533 3.205823 35 1 0 -0.319260 9.997035 1.682656 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599213 4.618043 9.947930 38 1 0 1.181554 5.359942 11.990854 39 1 0 0.549132 6.204889 14.203635 40 1 0 0.635251 10.238394 12.701898 41 1 0 1.270339 9.380670 10.464048 42 1 0 4.681292 8.595159 4.962323 43 1 0 5.015471 6.929213 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045720 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823704 5.659064 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006565 4.650312 8 N 5.300184 5.475172 3.704114 2.859795 3.634221 9 N 2.600468 7.604857 4.749090 4.200895 4.252278 10 N 9.343125 14.555890 11.586460 11.712372 11.627774 11 C 7.252360 5.495353 4.847935 4.596917 5.172720 12 C 5.556661 5.620059 4.973691 3.037253 3.741657 13 C 4.266694 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301854 1.345108 4.093970 4.176474 3.809927 18 C 7.039429 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632855 4.186568 2.862903 2.980108 23 C 1.685351 8.356833 6.605691 4.426671 4.360061 24 C 2.559463 8.496002 6.070922 4.893696 4.867577 25 C 3.989952 9.716626 7.075312 6.352774 6.303237 26 C 4.677054 10.781491 8.429561 7.296398 7.211769 27 C 6.055452 11.955320 9.444492 8.636676 8.544947 28 C 6.760643 12.169649 9.299061 9.129058 9.056293 29 C 6.313199 11.243974 8.095256 8.401958 8.359091 30 C 5.005410 9.991290 6.892866 7.019039 6.992269 31 C 8.184572 13.476622 10.543412 10.553626 10.473623 32 H 8.297043 5.787340 5.420716 5.614277 6.128196 33 H 4.994108 6.004485 5.570107 2.733116 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121783 7.673495 5.198258 5.086255 38 H 4.387434 10.811856 8.814648 7.138487 7.038171 39 H 6.741423 12.805473 10.470918 9.418900 9.309991 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332160 5.951852 6.591663 6.598610 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917982 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466330 3.853277 3.562975 5.554150 12.879487 17 C 5.175834 4.475797 4.551805 6.587128 13.653607 18 C 5.878884 4.697021 5.042466 6.827821 13.627440 19 C 5.858569 4.228432 4.604944 6.124830 12.875604 20 C 5.189944 3.492865 3.580415 5.033290 12.100934 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459939 7.970565 6.814777 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286640 10.495430 9.453225 3.715341 4.829049 27 C 12.605785 11.717621 10.720580 4.856419 3.506366 28 C 13.013789 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799146 9.570960 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282514 4.214519 3.689689 5.763108 13.109416 35 H 6.717990 5.601588 6.056178 7.743465 14.279690 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177193 8.868227 7.660477 3.341390 7.707837 38 H 11.132852 10.555502 9.428072 4.074915 5.627906 39 H 13.403209 12.623072 11.578176 5.820033 3.487771 40 H 12.667371 11.238219 10.562428 4.851950 3.491562 41 H 10.205209 8.824005 8.118611 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177295 5.635650 4.726992 5.827996 24 C 9.022446 7.606580 5.685375 4.788728 5.745949 25 C 10.386093 9.031820 7.004754 6.157928 7.020544 26 C 11.494251 9.999751 8.124573 7.291089 8.226962 27 C 12.760319 11.322593 9.360006 8.550768 9.422814 28 C 13.024843 11.762096 9.617985 8.834738 9.577036 29 C 12.064692 10.958504 8.698873 7.932127 8.569138 30 C 10.721300 9.588315 7.357756 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894570 6.547237 5.672514 6.789788 38 H 11.467279 9.835017 8.168934 7.337272 8.364290 39 H 13.628225 12.107537 10.241303 9.438123 10.353623 40 H 12.455457 11.499240 9.150822 8.426983 8.943108 41 H 10.016153 9.045465 6.721313 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475055 5.641381 6.060761 5.465134 4.278794 23 C 6.407975 7.592686 8.190926 7.761129 6.643895 24 C 6.518121 7.594726 7.960628 7.363566 6.287378 25 C 7.821828 8.807582 9.052847 8.396683 7.400253 26 C 8.936849 9.957299 10.296946 9.712498 8.709217 27 C 10.162056 11.118633 11.366822 10.739298 9.793535 28 C 10.404177 11.260081 11.336785 10.614731 9.749950 29 C 9.470542 10.263774 10.225160 9.429958 8.605569 30 C 8.146454 8.998033 9.027804 8.249651 7.355557 31 C 11.763459 12.570723 12.585939 11.845120 11.033473 32 H 4.996511 5.235847 5.486080 5.386821 5.083810 33 H 4.296607 5.442753 6.347401 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263812 8.453484 9.130958 8.773127 7.671969 38 H 8.977390 10.065938 10.544685 10.049590 9.003883 39 H 11.040472 12.020278 12.329401 11.745686 10.789646 40 H 9.890992 10.587153 10.407669 9.547445 8.813574 41 H 7.487246 8.272000 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283628 6.628009 7.230451 8.675843 34 H 3.870694 4.582675 6.217569 6.558851 7.926761 35 H 6.001078 7.048104 9.122700 8.859000 9.887611 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110853 43 H 2.776042 3.502008 5.234149 5.407109 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498064 13.747706 13.963595 12.959649 11.630607 33 H 9.529990 10.881038 11.436647 10.743297 9.373941 34 H 8.925885 10.206597 10.589882 9.770303 8.426571 35 H 11.126017 12.148557 12.065389 10.938645 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317052 9.466567 9.573206 8.551182 7.264179 43 H 7.733758 8.983263 9.337803 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855332 4.163681 0.000000 34 H 11.975968 5.215709 3.842614 0.000000 35 H 13.269962 6.135914 7.332425 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698035 7.239587 6.963525 10.046335 38 H 4.577036 12.501051 9.261606 8.836097 11.402369 39 H 2.671658 14.634843 11.600098 11.016299 13.111422 40 H 2.674216 13.300095 11.371114 10.291476 11.063139 41 H 4.594840 10.879713 8.942913 7.882149 8.945367 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712060 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110379 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492058 10.401441 8.886601 43 H 3.318042 6.064239 7.698147 9.807354 9.053710 41 42 43 41 H 0.000000 42 H 6.520783 0.000000 43 H 6.682330 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660852686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000013 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2507 2430. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000843 0.000000132 0.000000305 2 9 -0.000001370 -0.000001467 0.000000680 3 9 -0.000001276 -0.000000043 -0.000000543 4 8 -0.000000014 -0.000000072 0.000000087 5 1 0.000000035 -0.000000372 0.000000347 6 7 -0.000001002 0.000000126 -0.000000604 7 7 -0.000001307 0.000000182 -0.000000784 8 7 -0.000000812 0.000000278 -0.000000674 9 7 0.000000453 0.000000188 0.000000022 10 7 0.000001917 0.000000583 0.000000397 11 6 -0.000001384 0.000000126 -0.000000743 12 6 -0.000000549 0.000000246 -0.000000455 13 6 -0.000000559 0.000000350 -0.000000592 14 6 -0.000000400 0.000000021 -0.000000164 15 6 -0.000000895 -0.000000487 -0.000000044 16 6 -0.000000882 -0.000000736 0.000000296 17 6 -0.000001334 -0.000001118 0.000000414 18 6 -0.000001773 -0.000001172 0.000000200 19 6 -0.000001757 -0.000000708 -0.000000143 20 6 -0.000001283 -0.000000484 -0.000000232 21 6 -0.000000179 0.000000043 -0.000000169 22 6 0.000000315 0.000000099 0.000000074 23 6 0.000001259 0.000000197 0.000000360 24 6 0.000000945 0.000000240 0.000000247 25 6 0.000001170 0.000000328 0.000000271 26 6 0.000001697 0.000000381 0.000000472 27 6 0.000001881 0.000000545 0.000000505 28 6 0.000001550 0.000000453 0.000000365 29 6 0.000001014 0.000000326 0.000000219 30 6 0.000000837 0.000000310 0.000000130 31 6 0.000001792 0.000000479 0.000000250 32 1 -0.000001786 0.000000030 -0.000000877 33 1 -0.000000176 0.000000287 -0.000000349 34 1 -0.000000610 -0.000000780 0.000000436 35 1 -0.000002064 -0.000001429 0.000000329 36 1 -0.000000464 0.000000081 -0.000000291 37 1 0.000001655 0.000000244 0.000000559 38 1 0.000001970 0.000000404 0.000000557 39 1 0.000002312 0.000000534 0.000000593 40 1 0.000000773 0.000000341 0.000000030 41 1 0.000000429 0.000000229 -0.000000014 42 1 -0.000000799 0.000000453 -0.000000804 43 1 -0.000000173 0.000000632 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000018 Search for a local minimum. Step number 147 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 Trust test= 0.00D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.23563171D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 -0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00003 -0.00003 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06449 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-3.505855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198794 5.352530 7.722980 2 9 0 -0.353030 7.413146 1.487270 3 9 0 2.966460 10.152437 4.811429 4 8 0 2.742708 5.923939 5.048037 5 1 0 1.796882 5.734399 4.989640 6 7 0 5.148899 6.094989 1.614900 7 7 0 4.904315 8.154316 2.517139 8 7 0 4.749823 7.200366 3.460380 9 7 0 1.889752 7.722705 8.747284 10 7 0 -0.115170 9.158098 15.936214 11 6 0 5.141983 7.441117 1.432334 12 6 0 4.893855 5.982667 2.904669 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198406 7.391220 3.246315 17 6 0 0.432547 8.101822 2.334565 18 6 0 0.407848 9.498254 2.323080 19 6 0 1.253119 10.183137 3.174634 20 6 0 2.054949 9.486342 4.035993 21 6 0 2.579157 7.838788 6.473704 22 6 0 2.214459 7.117884 7.595911 23 6 0 1.759249 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061457 6.428830 12.130120 27 6 0 0.705927 6.897849 13.384414 28 6 0 0.550896 8.274390 13.592687 29 6 0 0.755680 9.173224 12.537147 30 6 0 1.110457 8.693792 11.287475 31 6 0 0.183570 8.762088 14.885452 32 1 0 5.323321 7.910859 0.474996 33 1 0 4.805662 5.068016 3.472747 34 1 0 1.178597 6.308524 3.205832 35 1 0 -0.319280 9.997019 1.682671 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599220 4.618042 9.947930 38 1 0 1.181487 5.359938 11.990838 39 1 0 0.549063 6.204888 14.203617 40 1 0 0.635311 10.238401 12.701909 41 1 0 1.270401 9.380674 10.464061 42 1 0 4.681294 8.595167 4.962319 43 1 0 5.015482 6.929222 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788997 4.439245 4.573700 0.966396 0.000000 6 N 6.823709 5.659067 5.607470 4.195884 4.770211 7 N 6.501586 5.408293 3.607150 4.006565 4.650311 8 N 5.300189 5.475175 3.704111 2.859796 3.634220 9 N 2.600468 7.604847 4.749090 4.200895 4.252279 10 N 9.343125 14.555872 11.586457 11.712372 11.627775 11 C 7.252364 5.495358 4.847931 4.596918 5.172718 12 C 5.556666 5.620061 4.973687 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618354 2.364492 2.464193 2.521483 16 C 5.019718 2.345564 3.633169 2.789979 2.478389 17 C 6.301845 1.345108 4.093970 4.176475 3.809924 18 C 7.039420 2.371748 3.628544 5.064848 4.817318 19 C 6.701979 3.619360 2.369721 4.885620 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186568 2.862903 2.980109 23 C 1.685351 8.356819 6.605692 4.426671 4.360060 24 C 2.559463 8.495988 6.070922 4.893696 4.867577 25 C 3.989952 9.716611 7.075312 6.352774 6.303237 26 C 4.677054 10.781460 8.429562 7.296398 7.211764 27 C 6.055453 11.955290 9.444492 8.636676 8.544943 28 C 6.760643 12.169631 9.299059 9.129058 9.056294 29 C 6.313200 11.243971 8.095253 8.401958 8.359096 30 C 5.005410 9.991289 6.892863 7.019040 6.992275 31 C 8.184572 13.476604 10.543410 10.553626 10.473623 32 H 8.297047 5.787346 5.420712 5.614278 6.128193 33 H 4.994115 6.004486 5.570105 2.733115 3.434790 34 H 4.728567 2.553336 4.533217 2.447052 1.973287 35 H 8.024793 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121768 7.673495 5.198258 5.086253 38 H 4.387435 10.811814 8.814652 7.138487 7.038161 39 H 6.741423 12.805434 10.470919 9.418899 9.309984 40 H 7.148842 11.607196 8.228081 9.035345 9.006352 41 H 4.959978 9.332173 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321317 3.301655 4.062582 43 H 3.917991 6.721338 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796213 14.317641 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387243 2.478173 3.777714 11.369192 15 C 4.484235 3.304213 2.948239 4.633136 12.044125 16 C 4.466332 3.853280 3.562978 5.554143 12.879475 17 C 5.175835 4.475801 4.551808 6.587119 13.653591 18 C 5.878885 4.697024 5.042468 6.827811 13.627423 19 C 5.858568 4.228433 4.604944 6.124823 12.875591 20 C 5.189942 3.492864 3.580414 5.033286 12.100926 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459945 7.970569 6.814783 2.304412 7.769064 24 C 8.869264 8.021128 7.003906 1.338563 6.855551 25 C 10.291821 9.329589 8.367549 2.436251 5.384959 26 C 11.286650 10.495439 9.453237 3.715341 4.829049 27 C 12.605795 11.717629 10.720591 4.856419 3.506366 28 C 13.013793 11.901026 11.020352 5.057156 2.591660 29 C 12.168458 10.892653 10.111035 4.213453 3.508884 30 C 10.799143 9.570955 8.760063 2.828936 4.829960 31 C 14.417887 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585638 14.010045 34 H 4.282517 4.214524 3.689692 5.763101 13.109406 35 H 6.717991 5.601592 6.056180 7.743454 14.279668 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177199 8.868231 7.660483 3.341391 7.707840 38 H 11.132868 10.555518 9.428091 4.074917 5.627906 39 H 13.403223 12.623084 11.578191 5.820034 3.487771 40 H 12.667364 11.238208 10.562420 4.851949 3.491562 41 H 10.205201 8.823993 8.118600 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978243 3.228778 2.077004 4.574829 11.838746 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341061 3.969519 3.594575 2.565990 1.398191 17 C 4.840386 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575143 2.567058 3.605098 23 C 8.819951 7.177302 5.635656 4.726993 5.827990 24 C 9.022449 7.606585 5.685380 4.788728 5.745944 25 C 10.386096 9.031825 7.004759 6.157928 7.020538 26 C 11.494260 9.999763 8.124587 7.291091 8.226952 27 C 12.760327 11.322604 9.360018 8.550769 9.422805 28 C 13.024845 11.762100 9.617989 8.834738 9.577029 29 C 12.064688 10.958502 8.698869 7.932125 8.569135 30 C 10.721296 9.588312 7.357751 6.558975 7.239125 31 C 14.398514 13.170084 10.990356 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487370 3.741660 3.832506 2.795766 2.180895 35 H 6.034956 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645532 7.894576 6.547243 5.672514 6.789783 38 H 11.467294 9.835036 8.168955 7.337275 8.364277 39 H 13.628237 12.107552 10.241319 9.438124 10.353611 40 H 12.455448 11.499233 9.150812 8.426980 8.943109 41 H 10.016142 9.045456 6.721300 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969516 4.258898 2.988589 22 C 4.475049 5.641374 6.060754 5.465129 4.278791 23 C 6.407966 7.592674 8.190914 7.761121 6.643891 24 C 6.518112 7.594714 7.960615 7.363557 6.287373 25 C 7.821818 8.807569 9.052833 8.396673 7.400248 26 C 8.936831 9.957274 10.296921 9.712480 8.709207 27 C 10.162038 11.118608 11.366797 10.739281 9.793526 28 C 10.404166 11.260066 11.336769 10.614719 9.749944 29 C 9.470539 10.263770 10.225154 9.429953 8.605565 30 C 8.146452 8.998032 9.027801 8.249648 7.355555 31 C 11.763447 12.570708 12.585922 11.845107 11.033466 32 H 4.996514 5.235851 5.486083 5.386820 5.083808 33 H 4.296608 5.442754 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840358 3.892215 2.682864 37 H 7.263802 8.453471 9.130946 8.773119 7.671965 38 H 8.977365 10.065905 10.544653 10.049569 9.003872 39 H 11.040449 12.020247 12.329370 11.745664 10.789635 40 H 9.890995 10.587157 10.407672 9.547445 8.813572 41 H 7.487254 8.272010 8.187392 7.333484 6.476630 42 H 4.065054 5.019993 5.103282 4.179695 2.924032 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856898 10.014253 11.358260 33 H 4.651907 5.283632 6.628017 7.230457 8.675849 34 H 3.870693 4.582670 6.217559 6.558842 7.926751 35 H 6.001075 7.048096 9.122685 8.858985 9.887594 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916502 7.110858 43 H 2.776043 3.502014 5.234159 5.407118 6.721370 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498072 13.747713 13.963596 12.959645 11.630602 33 H 9.530004 10.881051 11.436653 10.743296 9.373940 34 H 8.925867 10.206579 10.589872 9.770302 8.426570 35 H 11.125987 12.148527 12.065369 10.938639 9.797694 36 H 6.254019 7.325305 7.312778 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874750 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317067 9.466580 9.573209 8.551176 7.264173 43 H 7.733780 8.983283 9.337811 8.524617 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855338 4.163681 0.000000 34 H 11.975958 5.215714 3.842616 0.000000 35 H 13.269941 6.135917 7.332426 4.262470 0.000000 36 H 8.629825 6.780743 5.429462 4.509844 5.818836 37 H 6.599721 10.698039 7.239595 6.963514 10.046320 38 H 4.577035 12.501064 9.261627 8.836071 11.402330 39 H 2.671658 14.634853 11.600115 11.016276 13.111383 40 H 2.674216 13.300086 11.371109 10.291480 11.063142 41 H 4.594839 10.879703 8.942905 7.882158 8.945377 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712068 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327083 4.661736 2.451590 0.000000 40 H 6.543066 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083292 8.492081 10.401460 8.886588 43 H 3.318041 6.064249 7.698180 9.807380 9.053699 41 42 43 41 H 0.000000 42 H 6.520765 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663021513 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000028 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2131 1813. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000887 0.000000102 0.000000271 2 9 -0.000001382 -0.000001458 0.000000703 3 9 -0.000001304 -0.000000067 -0.000000591 4 8 -0.000000010 -0.000000119 0.000000056 5 1 0.000000020 -0.000000368 0.000000355 6 7 -0.000000887 0.000000149 -0.000000543 7 7 -0.000001339 0.000000177 -0.000000815 8 7 -0.000000762 0.000000280 -0.000000543 9 7 0.000000440 0.000000166 0.000000078 10 7 0.000001923 0.000000579 0.000000384 11 6 -0.000001424 0.000000090 -0.000000797 12 6 -0.000000665 0.000000233 -0.000000572 13 6 -0.000000496 0.000000392 -0.000000593 14 6 -0.000000354 -0.000000054 -0.000000154 15 6 -0.000000873 -0.000000327 -0.000000038 16 6 -0.000000936 -0.000000831 0.000000272 17 6 -0.000001364 -0.000001139 0.000000342 18 6 -0.000001728 -0.000001074 0.000000204 19 6 -0.000001699 -0.000000867 -0.000000089 20 6 -0.000001337 -0.000000361 -0.000000217 21 6 -0.000000199 0.000000080 -0.000000116 22 6 0.000000315 0.000000132 0.000000015 23 6 0.000001210 0.000000227 0.000000446 24 6 0.000000970 0.000000220 0.000000231 25 6 0.000001172 0.000000289 0.000000279 26 6 0.000001707 0.000000398 0.000000454 27 6 0.000001920 0.000000403 0.000000445 28 6 0.000001557 0.000000468 0.000000339 29 6 0.000001033 0.000000380 0.000000100 30 6 0.000000824 0.000000313 0.000000131 31 6 0.000001742 0.000000536 0.000000406 32 1 -0.000001782 0.000000028 -0.000000869 33 1 -0.000000180 0.000000294 -0.000000353 34 1 -0.000000595 -0.000000801 0.000000429 35 1 -0.000002068 -0.000001431 0.000000322 36 1 -0.000000461 0.000000081 -0.000000302 37 1 0.000001650 0.000000261 0.000000557 38 1 0.000001989 0.000000419 0.000000563 39 1 0.000002321 0.000000528 0.000000627 40 1 0.000000750 0.000000363 0.000000042 41 1 0.000000410 0.000000225 -0.000000010 42 1 -0.000000804 0.000000463 -0.000000791 43 1 -0.000000193 0.000000624 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 Search for a local minimum. Step number 148 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 2.55D-11 DEPred=-3.51D-12 R=-7.26D+00 Trust test=-7.26D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.21676635D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001919 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08791 0.00000 0.00000 0.00003 0.00003 -3.08789 D80 0.05415 0.00000 0.00000 0.00003 0.00003 0.05418 D81 0.06446 0.00000 0.00000 0.00003 0.00003 0.06448 D82 -3.07666 0.00000 0.00000 0.00003 0.00003 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.944648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413161 1.487256 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742694 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989639 6 7 0 5.148899 6.094980 1.614906 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936219 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982659 2.904675 13 6 0 4.426362 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021644 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101834 2.334555 18 6 0 0.407861 9.498266 2.323070 19 6 0 1.253131 10.183145 3.174628 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061491 6.428831 12.130129 27 6 0 0.705962 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755651 9.173221 12.537142 30 6 0 1.110426 8.693789 11.287470 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323330 7.910848 0.475002 33 1 0 4.805652 5.068009 3.472753 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997034 1.682657 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599215 4.618043 9.947930 38 1 0 1.181547 5.359942 11.990852 39 1 0 0.549125 6.204889 14.203633 40 1 0 0.635257 10.238395 12.701899 41 1 0 1.270346 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659066 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006564 4.650312 8 N 5.300184 5.475173 3.704114 2.859795 3.634222 9 N 2.600468 7.604856 4.749090 4.200895 4.252278 10 N 9.343125 14.555888 11.586460 11.712372 11.627774 11 C 7.252360 5.495354 4.847935 4.596917 5.172720 12 C 5.556661 5.620060 4.973691 3.037253 3.741658 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301854 1.345108 4.093970 4.176474 3.809927 18 C 7.039428 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392891 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496001 6.070922 4.893696 4.867577 25 C 3.989952 9.716625 7.075312 6.352774 6.303236 26 C 4.677054 10.781488 8.429561 7.296398 7.211768 27 C 6.055452 11.955317 9.444492 8.636676 8.544946 28 C 6.760643 12.169647 9.299061 9.129059 9.056293 29 C 6.313199 11.243974 8.095256 8.401958 8.359091 30 C 5.005410 9.991290 6.892866 7.019039 6.992270 31 C 8.184572 13.476620 10.543412 10.553626 10.473622 32 H 8.297044 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004486 5.570107 2.733116 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198259 5.086254 38 H 4.387434 10.811852 8.814649 7.138487 7.038170 39 H 6.741423 12.805469 10.470918 9.418900 9.309990 40 H 7.148842 11.607190 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598610 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917982 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678424 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466331 3.853277 3.562976 5.554150 12.879485 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697021 5.042467 6.827820 13.627439 19 C 5.858569 4.228432 4.604944 6.124829 12.875603 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495431 9.453226 3.715341 4.829049 27 C 12.605786 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282515 4.214519 3.689689 5.763107 13.109415 35 H 6.717990 5.601588 6.056179 7.743464 14.279688 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660477 3.341391 7.707837 38 H 11.132854 10.555504 9.428074 4.074916 5.627906 39 H 13.403211 12.623073 11.578177 5.820033 3.487771 40 H 12.667370 11.238218 10.562427 4.851950 3.491562 41 H 10.205209 8.824003 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726993 5.827996 24 C 9.022446 7.606581 5.685375 4.788728 5.745949 25 C 10.386093 9.031821 7.004754 6.157928 7.020543 26 C 11.494252 9.999752 8.124575 7.291090 8.226961 27 C 12.760320 11.322594 9.360008 8.550768 9.422813 28 C 13.024844 11.762096 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239127 31 C 14.398513 13.170080 10.990352 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547237 5.672515 6.789788 38 H 11.467281 9.835019 8.168936 7.337272 8.364288 39 H 13.628227 12.107539 10.241304 9.438123 10.353622 40 H 12.455456 11.499239 9.150821 8.426983 8.943108 41 H 10.016152 9.045464 6.721312 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060761 5.465134 4.278794 23 C 6.407975 7.592686 8.190925 7.761129 6.643895 24 C 6.518121 7.594725 7.960627 7.363566 6.287378 25 C 7.821827 8.807581 9.052846 8.396682 7.400253 26 C 8.936848 9.957297 10.296944 9.712496 8.709216 27 C 10.162055 11.118631 11.366820 10.739297 9.793534 28 C 10.404176 11.260079 11.336784 10.614730 9.749950 29 C 9.470541 10.263774 10.225159 9.429958 8.605569 30 C 8.146454 8.998033 9.027804 8.249651 7.355557 31 C 11.763457 12.570722 12.585937 11.845119 11.033472 32 H 4.996511 5.235847 5.486081 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263812 8.453483 9.130958 8.773127 7.671969 38 H 8.977388 10.065935 10.544683 10.049588 9.003882 39 H 11.040470 12.020275 12.329399 11.745684 10.789645 40 H 9.890992 10.587153 10.407670 9.547445 8.813573 41 H 7.487247 8.272001 8.187384 7.333480 6.476629 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926760 35 H 6.001078 7.048103 9.122699 8.858999 9.887610 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502008 5.234149 5.407110 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529991 10.881039 11.436648 10.743297 9.373941 34 H 8.925884 10.206595 10.589881 9.770303 8.426571 35 H 11.126015 12.148555 12.065387 10.938645 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264179 43 H 7.733760 8.983265 9.337804 8.524619 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269960 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046334 38 H 4.577036 12.501052 9.261608 8.836094 11.402366 39 H 2.671658 14.634844 11.600100 11.016296 13.111419 40 H 2.674216 13.300094 11.371114 10.291476 11.063139 41 H 4.594840 10.879712 8.942912 7.882150 8.945368 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492060 10.401443 8.886600 43 H 3.318042 6.064239 7.698150 9.807356 9.053709 41 42 43 41 H 0.000000 42 H 6.520781 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660737137 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000025 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3466 1168. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2486 1738. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000833 0.000000134 0.000000306 2 9 -0.000001365 -0.000001471 0.000000675 3 9 -0.000001287 -0.000000058 -0.000000543 4 8 -0.000000008 -0.000000065 0.000000091 5 1 0.000000037 -0.000000365 0.000000347 6 7 -0.000001038 0.000000137 -0.000000602 7 7 -0.000001294 0.000000221 -0.000000799 8 7 -0.000000831 0.000000262 -0.000000692 9 7 0.000000447 0.000000192 0.000000037 10 7 0.000001919 0.000000578 0.000000385 11 6 -0.000001370 0.000000108 -0.000000729 12 6 -0.000000511 0.000000226 -0.000000458 13 6 -0.000000581 0.000000349 -0.000000584 14 6 -0.000000415 -0.000000000 -0.000000177 15 6 -0.000000875 -0.000000477 -0.000000023 16 6 -0.000000884 -0.000000755 0.000000285 17 6 -0.000001348 -0.000001098 0.000000407 18 6 -0.000001756 -0.000001130 0.000000224 19 6 -0.000001758 -0.000000796 -0.000000139 20 6 -0.000001279 -0.000000419 -0.000000258 21 6 -0.000000169 0.000000044 -0.000000179 22 6 0.000000316 0.000000079 0.000000090 23 6 0.000001268 0.000000210 0.000000356 24 6 0.000000937 0.000000236 0.000000261 25 6 0.000001170 0.000000331 0.000000267 26 6 0.000001707 0.000000393 0.000000433 27 6 0.000001886 0.000000500 0.000000502 28 6 0.000001562 0.000000431 0.000000320 29 6 0.000001018 0.000000363 0.000000183 30 6 0.000000844 0.000000271 0.000000113 31 6 0.000001767 0.000000517 0.000000349 32 1 -0.000001787 0.000000032 -0.000000873 33 1 -0.000000176 0.000000290 -0.000000343 34 1 -0.000000613 -0.000000783 0.000000439 35 1 -0.000002064 -0.000001437 0.000000327 36 1 -0.000000466 0.000000095 -0.000000290 37 1 0.000001657 0.000000244 0.000000553 38 1 0.000001972 0.000000408 0.000000565 39 1 0.000002315 0.000000535 0.000000607 40 1 0.000000764 0.000000347 0.000000039 41 1 0.000000422 0.000000232 -0.000000010 42 1 -0.000000799 0.000000459 -0.000000807 43 1 -0.000000166 0.000000629 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000814 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 0.000000012 Search for a local minimum. Step number 149 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -4.23D-11 DEPred=-2.94D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.28871989D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001141 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05416 D81 0.06448 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07664 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-1.091206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198791 5.352530 7.722979 2 9 0 -0.353026 7.413152 1.487264 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742702 5.923939 5.048036 5 1 0 1.796876 5.734401 4.989639 6 7 0 5.148898 6.094985 1.614902 7 7 0 4.904316 8.154312 2.517141 8 7 0 4.749822 7.200363 3.460382 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158096 15.936216 11 6 0 5.141985 7.441114 1.432337 12 6 0 4.893853 5.982663 2.904672 13 6 0 4.426365 7.547108 4.820146 14 6 0 2.929931 7.315455 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246311 17 6 0 0.432550 8.101827 2.334561 18 6 0 0.407854 9.498259 2.323076 19 6 0 1.253124 10.183140 3.174632 20 6 0 2.054951 9.486344 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759248 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061471 6.428830 12.130123 27 6 0 0.705941 6.897849 13.384419 28 6 0 0.550897 8.274389 13.592688 29 6 0 0.755669 9.173223 12.537145 30 6 0 1.110445 8.693790 11.287473 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323324 7.910855 0.474998 33 1 0 4.805657 5.068013 3.472750 34 1 0 1.178597 6.308527 3.205829 35 1 0 -0.319272 9.997025 1.682665 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181511 5.359940 11.990844 39 1 0 0.549088 6.204889 14.203624 40 1 0 0.635289 10.238398 12.701905 41 1 0 1.270379 9.380672 10.464056 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015478 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045713 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607471 4.195884 4.770212 7 N 6.501585 5.408291 3.607152 4.006565 4.650311 8 N 5.300187 5.475174 3.704112 2.859796 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252278 10 N 9.343125 14.555879 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847932 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301848 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800295 2.875089 2.392890 2.691255 22 C 1.769991 6.632850 4.186568 2.862903 2.980109 23 C 1.685351 8.356824 6.605692 4.426671 4.360060 24 C 2.559463 8.495993 6.070922 4.893696 4.867577 25 C 3.989952 9.716617 7.075312 6.352774 6.303237 26 C 4.677054 10.781472 8.429562 7.296398 7.211766 27 C 6.055453 11.955301 9.444492 8.636676 8.544944 28 C 6.760643 12.169638 9.299060 9.129058 9.056294 29 C 6.313199 11.243972 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992273 31 C 8.184572 13.476611 10.543411 10.553626 10.473623 32 H 8.297046 5.787344 5.420713 5.614278 6.128194 33 H 4.994112 6.004485 5.570106 2.733116 3.434791 34 H 4.728570 2.553336 4.533217 2.447051 1.973289 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121774 7.673495 5.198258 5.086253 38 H 4.387434 10.811830 8.814651 7.138487 7.038165 39 H 6.741423 12.805448 10.470919 9.418900 9.309987 40 H 7.148842 11.607194 8.228083 9.035345 9.006349 41 H 4.959978 9.332169 5.951849 6.591663 6.598616 42 H 4.929375 6.230372 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633137 12.044127 16 C 4.466331 3.853279 3.562977 5.554146 12.879480 17 C 5.175834 4.475799 4.551807 6.587122 13.653597 18 C 5.878885 4.697023 5.042467 6.827815 13.627430 19 C 5.858568 4.228432 4.604944 6.124825 12.875596 20 C 5.189942 3.492864 3.580414 5.033288 12.100929 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459943 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367548 2.436251 5.384959 26 C 11.286647 10.495436 9.453233 3.715341 4.829049 27 C 12.605791 11.717626 10.720587 4.856419 3.506366 28 C 13.013792 11.901026 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111036 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214522 3.689691 5.763103 13.109410 35 H 6.717991 5.601590 6.056180 7.743458 14.279677 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660481 3.341391 7.707839 38 H 11.132862 10.555512 9.428085 4.074916 5.627906 39 H 13.403218 12.623080 11.578185 5.820033 3.487771 40 H 12.667366 11.238212 10.562423 4.851949 3.491562 41 H 10.205204 8.823997 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574827 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726993 5.827993 24 C 9.022448 7.606584 5.685378 4.788728 5.745946 25 C 10.386095 9.031824 7.004757 6.157928 7.020540 26 C 11.494257 9.999759 8.124582 7.291090 8.226956 27 C 12.760324 11.322600 9.360014 8.550769 9.422808 28 C 13.024845 11.762099 9.617988 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932125 8.569136 30 C 10.721297 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170083 10.990354 10.229285 10.930831 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487368 3.741659 3.832505 2.795766 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547241 5.672514 6.789785 38 H 11.467289 9.835029 8.168947 7.337274 8.364282 39 H 13.628233 12.107547 10.241313 9.438124 10.353616 40 H 12.455451 11.499236 9.150815 8.426981 8.943109 41 H 10.016146 9.045459 6.721305 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641376 6.060757 5.465131 4.278792 23 C 6.407969 7.592679 8.190918 7.761124 6.643893 24 C 6.518116 7.594718 7.960620 7.363561 6.287375 25 C 7.821822 8.807574 9.052838 8.396677 7.400250 26 C 8.936838 9.957284 10.296931 9.712487 8.709211 27 C 10.162045 11.118618 11.366806 10.739287 9.793529 28 C 10.404171 11.260072 11.336775 10.614723 9.749946 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763452 12.570714 12.585928 11.845112 11.033469 32 H 4.996513 5.235849 5.486082 5.386820 5.083808 33 H 4.296607 5.442754 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453476 9.130951 8.773122 7.671967 38 H 8.977374 10.065917 10.544665 10.049577 9.003876 39 H 11.040458 12.020258 12.329382 11.745672 10.789639 40 H 9.890994 10.587155 10.407671 9.547445 8.813573 41 H 7.487251 8.272007 8.187389 7.333482 6.476630 42 H 4.065054 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628014 7.230455 8.675847 34 H 3.870693 4.582672 6.217563 6.558845 7.926755 35 H 6.001076 7.048099 9.122691 8.858991 9.887601 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916500 7.110856 43 H 2.776043 3.502012 5.234155 5.407115 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498069 13.747710 13.963595 12.959646 11.630604 33 H 9.529999 10.881046 11.436651 10.743297 9.373940 34 H 8.925874 10.206586 10.589876 9.770302 8.426571 35 H 11.125998 12.148538 12.065377 10.938641 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268028 5.307097 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317062 9.466575 9.573208 8.551178 7.264175 43 H 7.733772 8.983276 9.337808 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975962 5.215712 3.842615 0.000000 35 H 13.269949 6.135916 7.332426 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239592 6.963518 10.046326 38 H 4.577035 12.501059 9.261619 8.836080 11.402344 39 H 2.671658 14.634849 11.600109 11.016284 13.111398 40 H 2.674216 13.300089 11.371111 10.291478 11.063141 41 H 4.594840 10.879706 8.942908 7.882155 8.945374 42 H 10.896143 4.584380 3.830807 4.536833 6.142232 43 H 10.712065 5.131587 2.761812 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543067 6.332609 4.960174 4.304857 0.000000 41 H 4.110375 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083289 8.492072 10.401453 8.886593 43 H 3.318041 6.064245 7.698168 9.807371 9.053703 41 42 43 41 H 0.000000 42 H 6.520771 0.000000 43 H 6.682319 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662131307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2028 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000878 0.000000105 0.000000274 2 9 -0.000001378 -0.000001459 0.000000697 3 9 -0.000001293 -0.000000062 -0.000000576 4 8 -0.000000001 -0.000000096 0.000000066 5 1 0.000000017 -0.000000368 0.000000355 6 7 -0.000000911 0.000000130 -0.000000575 7 7 -0.000001335 0.000000162 -0.000000789 8 7 -0.000000772 0.000000283 -0.000000595 9 7 0.000000434 0.000000179 0.000000093 10 7 0.000001927 0.000000571 0.000000366 11 6 -0.000001413 0.000000115 -0.000000783 12 6 -0.000000644 0.000000253 -0.000000510 13 6 -0.000000508 0.000000377 -0.000000602 14 6 -0.000000360 -0.000000056 -0.000000194 15 6 -0.000000885 -0.000000355 -0.000000041 16 6 -0.000000926 -0.000000806 0.000000272 17 6 -0.000001346 -0.000001118 0.000000372 18 6 -0.000001722 -0.000001069 0.000000217 19 6 -0.000001712 -0.000000916 -0.000000101 20 6 -0.000001346 -0.000000355 -0.000000241 21 6 -0.000000187 0.000000083 -0.000000139 22 6 0.000000310 0.000000102 0.000000041 23 6 0.000001218 0.000000230 0.000000437 24 6 0.000000966 0.000000219 0.000000238 25 6 0.000001172 0.000000296 0.000000277 26 6 0.000001716 0.000000409 0.000000428 27 6 0.000001925 0.000000369 0.000000447 28 6 0.000001571 0.000000442 0.000000288 29 6 0.000001035 0.000000412 0.000000074 30 6 0.000000829 0.000000283 0.000000117 31 6 0.000001716 0.000000575 0.000000504 32 1 -0.000001781 0.000000029 -0.000000878 33 1 -0.000000179 0.000000291 -0.000000354 34 1 -0.000000600 -0.000000795 0.000000432 35 1 -0.000002068 -0.000001435 0.000000323 36 1 -0.000000463 0.000000093 -0.000000296 37 1 0.000001653 0.000000257 0.000000554 38 1 0.000001987 0.000000418 0.000000569 39 1 0.000002321 0.000000530 0.000000637 40 1 0.000000745 0.000000367 0.000000051 41 1 0.000000407 0.000000229 -0.000000007 42 1 -0.000000805 0.000000460 -0.000000792 43 1 -0.000000188 0.000000625 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000021 Search for a local minimum. Step number 150 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 3.37D-11 DEPred=-1.09D-12 R=-3.08D+01 Trust test=-3.08D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.75189164D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002318 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 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2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00003 0.00003 -3.08787 D80 0.05416 0.00000 0.00000 0.00003 0.00003 0.05420 D81 0.06447 0.00000 0.00000 0.00003 0.00003 0.06450 D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.230959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198781 5.352530 7.722978 2 9 0 -0.353017 7.413170 1.487248 3 9 0 2.966466 10.152438 4.811432 4 8 0 2.742687 5.923941 5.048033 5 1 0 1.796860 5.734407 4.989638 6 7 0 5.148898 6.094974 1.614909 7 7 0 4.904320 8.154302 2.517147 8 7 0 4.749819 7.200354 3.460387 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115159 9.158092 15.936221 11 6 0 5.141989 7.441103 1.432343 12 6 0 4.893846 5.982654 2.904677 13 6 0 4.426359 7.547101 4.820149 14 6 0 2.929922 7.315456 5.138502 15 6 0 2.021644 8.094501 4.130968 16 6 0 1.198408 7.391233 3.246302 17 6 0 0.432559 8.101841 2.334549 18 6 0 0.407869 9.498273 2.323065 19 6 0 1.253138 10.183149 3.174625 20 6 0 2.054957 9.486350 4.035990 21 6 0 2.579145 7.838789 6.473703 22 6 0 2.214448 7.117885 7.595909 23 6 0 1.759242 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061511 6.428832 12.130134 27 6 0 0.705984 6.897850 13.384430 28 6 0 0.550902 8.274387 13.592692 29 6 0 0.755633 9.173219 12.537139 30 6 0 1.110407 8.693787 11.287466 31 6 0 0.183579 8.762083 14.885459 32 1 0 5.323335 7.910843 0.475005 33 1 0 4.805646 5.068004 3.472755 34 1 0 1.178594 6.308537 3.205819 35 1 0 -0.319251 9.997043 1.682650 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599209 4.618043 9.947930 38 1 0 1.181584 5.359944 11.990861 39 1 0 0.549163 6.204890 14.203643 40 1 0 0.635224 10.238392 12.701892 41 1 0 1.270311 9.380668 10.464042 42 1 0 4.681292 8.595156 4.962326 43 1 0 5.015466 6.929208 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045724 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439251 4.573700 0.966396 0.000000 6 N 6.823703 5.659064 5.607476 4.195884 4.770216 7 N 6.501580 5.408286 3.607155 4.006564 4.650313 8 N 5.300182 5.475171 3.704115 2.859795 3.634222 9 N 2.600469 7.604861 4.749090 4.200896 4.252277 10 N 9.343125 14.555898 11.586461 11.712372 11.627774 11 C 7.252358 5.495352 4.847936 4.596917 5.172721 12 C 5.556659 5.620058 4.973692 3.037253 3.741659 13 C 4.266691 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464193 2.521485 16 C 5.019729 2.345564 3.633169 2.789978 2.478394 17 C 6.301858 1.345108 4.093970 4.176474 3.809929 18 C 7.039432 2.371748 3.628544 5.064847 4.817322 19 C 6.701987 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879837 21 C 2.808353 5.800298 2.875088 2.392891 2.691253 22 C 1.769992 6.632858 4.186568 2.862903 2.980108 23 C 1.685351 8.356840 6.605692 4.426671 4.360062 24 C 2.559463 8.496008 6.070923 4.893696 4.867577 25 C 3.989952 9.716633 7.075313 6.352774 6.303236 26 C 4.677054 10.781504 8.429561 7.296398 7.211772 27 C 6.055452 11.955333 9.444492 8.636677 8.544949 28 C 6.760643 12.169656 9.299061 9.129059 9.056293 29 C 6.313199 11.243975 8.095258 8.401958 8.359088 30 C 5.005410 9.991289 6.892868 7.019039 6.992266 31 C 8.184572 13.476630 10.543413 10.553626 10.473622 32 H 8.297042 5.787338 5.420718 5.614277 6.128197 33 H 4.994106 6.004485 5.570109 2.733116 3.434795 34 H 4.728578 2.553337 4.533217 2.447050 1.973294 35 H 8.024808 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418547 9.121790 7.673495 5.198259 5.086255 38 H 4.387434 10.811874 8.814647 7.138487 7.038176 39 H 6.741423 12.805490 10.470918 9.418900 9.309995 40 H 7.148842 11.607185 8.228088 9.035345 9.006339 41 H 4.959978 9.332153 5.951855 6.591662 6.598604 42 H 4.929369 6.230371 2.321320 3.301655 4.062582 43 H 3.917978 6.721336 3.881374 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033585 0.000000 10 N 15.562550 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796209 14.317635 13 C 3.592256 2.429190 1.440074 4.678422 12.115599 14 C 4.339255 3.387243 2.478173 3.777715 11.369194 15 C 4.484236 3.304211 2.948239 4.633142 12.044134 16 C 4.466330 3.853275 3.562975 5.554153 12.879491 17 C 5.175833 4.475795 4.551805 6.587132 13.653613 18 C 5.878884 4.697020 5.042466 6.827824 13.627447 19 C 5.858570 4.228431 4.604944 6.124833 12.875609 20 C 5.189945 3.492865 3.580415 5.033292 12.100937 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814775 2.304412 7.769063 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291816 9.329585 8.367543 2.436251 5.384959 26 C 11.286636 10.495425 9.453220 3.715341 4.829049 27 C 12.605782 11.717617 10.720576 4.856419 3.506367 28 C 13.013788 11.901024 11.020347 5.057156 2.591660 29 C 12.168462 10.892660 10.111040 4.213455 3.508884 30 C 10.799148 9.570962 8.760069 2.828938 4.829961 31 C 14.417883 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010037 34 H 4.282513 4.214517 3.689687 5.763110 13.109420 35 H 6.717990 5.601587 6.056178 7.743470 14.279698 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177192 8.868225 7.660475 3.341391 7.707836 38 H 11.132845 10.555495 9.428064 4.074915 5.627907 39 H 13.403204 12.623066 11.578169 5.820033 3.487771 40 H 12.667374 11.238223 10.562432 4.851951 3.491562 41 H 10.205213 8.824010 8.118616 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989547 43 H 3.978243 3.228778 2.077004 4.574820 11.838736 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969518 3.594573 2.565990 1.398191 17 C 4.840381 4.971830 4.736706 3.836324 2.398410 18 C 5.238056 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441377 3.859026 2.422322 20 C 4.526785 4.649199 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831143 5.520470 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635647 4.726993 5.827998 24 C 9.022444 7.606579 5.685373 4.788728 5.745951 25 C 10.386092 9.031819 7.004752 6.157928 7.020546 26 C 11.494248 9.999746 8.124568 7.291089 8.226966 27 C 12.760316 11.322588 9.360001 8.550768 9.422819 28 C 13.024843 11.762094 9.617984 8.834739 9.577038 29 C 12.064694 10.958505 8.698874 7.932127 8.569138 30 C 10.721302 9.588316 7.357758 6.558978 7.239127 31 C 14.398512 13.170079 10.990351 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487363 3.741656 3.832503 2.795765 2.180895 35 H 6.034951 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897711 2.194042 2.665967 37 H 9.645526 7.894568 6.547235 5.672515 6.789791 38 H 11.467273 9.835009 8.168925 7.337271 8.364295 39 H 13.628220 12.107531 10.241296 9.438122 10.353629 40 H 12.455461 11.499243 9.150826 8.426984 8.943108 41 H 10.016157 9.045469 6.721319 5.948175 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969520 4.258900 2.988591 22 C 4.475057 5.641384 6.060764 5.465136 4.278795 23 C 6.407980 7.592692 8.190931 7.761132 6.643898 24 C 6.518125 7.594731 7.960633 7.363570 6.287380 25 C 7.821833 8.807588 9.052853 8.396687 7.400256 26 C 8.936857 9.957310 10.296957 9.712505 8.709221 27 C 10.162064 11.118644 11.366833 10.739306 9.793539 28 C 10.404182 11.260087 11.336792 10.614736 9.749953 29 C 9.470542 10.263775 10.225161 9.429959 8.605570 30 C 8.146453 8.998033 9.027804 8.249652 7.355558 31 C 11.763463 12.570730 12.585945 11.845125 11.033476 32 H 4.996509 5.235845 5.486079 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128760 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263817 8.453490 9.130964 8.773131 7.671972 38 H 8.977401 10.065953 10.544700 10.049599 9.003887 39 H 11.040482 12.020292 12.329415 11.745695 10.789651 40 H 9.890990 10.587150 10.407667 9.547444 8.813574 41 H 7.487242 8.271994 8.187378 7.333476 6.476627 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596980 7.810329 9.856893 10.014250 11.358258 33 H 4.651907 5.283628 6.628006 7.230449 8.675841 34 H 3.870695 4.582677 6.217573 6.558855 7.926765 35 H 6.001079 7.048107 9.122706 8.859006 9.887618 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108004 5.916494 7.110851 43 H 2.776041 3.502006 5.234144 5.407105 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747703 13.963595 12.959651 11.630609 33 H 9.529984 10.881033 11.436645 10.743298 9.373942 34 H 8.925894 10.206605 10.589886 9.770303 8.426570 35 H 11.126030 12.148570 12.065397 10.938647 9.797698 36 H 6.254017 7.325304 7.312780 6.220072 4.921225 37 H 2.886190 4.219586 5.268025 5.307094 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317046 9.466561 9.573204 8.551185 7.264182 43 H 7.733748 8.983255 9.337799 8.524622 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855330 4.163681 0.000000 34 H 11.975973 5.215707 3.842614 0.000000 35 H 13.269970 6.135912 7.332426 4.262471 0.000000 36 H 8.629828 6.780746 5.429463 4.509844 5.818838 37 H 6.599718 10.698034 7.239584 6.963529 10.046341 38 H 4.577036 12.501045 9.261597 8.836108 11.402386 39 H 2.671658 14.634838 11.600091 11.016309 13.111439 40 H 2.674216 13.300099 11.371117 10.291473 11.063136 41 H 4.594840 10.879718 8.942917 7.882145 8.945360 42 H 10.896140 4.584381 3.830807 4.536831 6.142230 43 H 10.712057 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213233 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543073 6.332606 4.960174 4.304857 0.000000 41 H 4.110382 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492047 10.401433 8.886607 43 H 3.318042 6.064235 7.698133 9.807342 9.053716 41 42 43 41 H 0.000000 42 H 6.520791 0.000000 43 H 6.682338 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659723202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000031 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2685 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000823 0.000000150 0.000000331 2 9 -0.000001371 -0.000001481 0.000000661 3 9 -0.000001274 -0.000000043 -0.000000525 4 8 -0.000000015 -0.000000060 0.000000093 5 1 0.000000048 -0.000000365 0.000000344 6 7 -0.000001047 0.000000131 -0.000000611 7 7 -0.000001292 0.000000223 -0.000000791 8 7 -0.000000832 0.000000262 -0.000000716 9 7 0.000000453 0.000000168 0.000000020 10 7 0.000001918 0.000000579 0.000000389 11 6 -0.000001367 0.000000114 -0.000000723 12 6 -0.000000504 0.000000228 -0.000000438 13 6 -0.000000587 0.000000340 -0.000000573 14 6 -0.000000433 0.000000008 -0.000000156 15 6 -0.000000857 -0.000000522 -0.000000008 16 6 -0.000000875 -0.000000738 0.000000286 17 6 -0.000001352 -0.000001115 0.000000420 18 6 -0.000001796 -0.000001200 0.000000186 19 6 -0.000001751 -0.000000632 -0.000000130 20 6 -0.000001259 -0.000000495 -0.000000248 21 6 -0.000000177 0.000000035 -0.000000153 22 6 0.000000323 0.000000093 0.000000077 23 6 0.000001278 0.000000208 0.000000328 24 6 0.000000939 0.000000253 0.000000242 25 6 0.000001170 0.000000330 0.000000267 26 6 0.000001707 0.000000394 0.000000441 27 6 0.000001878 0.000000548 0.000000518 28 6 0.000001560 0.000000430 0.000000326 29 6 0.000001010 0.000000340 0.000000225 30 6 0.000000841 0.000000277 0.000000123 31 6 0.000001786 0.000000493 0.000000284 32 1 -0.000001788 0.000000032 -0.000000875 33 1 -0.000000175 0.000000291 -0.000000346 34 1 -0.000000617 -0.000000782 0.000000440 35 1 -0.000002070 -0.000001427 0.000000321 36 1 -0.000000466 0.000000078 -0.000000289 37 1 0.000001659 0.000000248 0.000000549 38 1 0.000001966 0.000000406 0.000000562 39 1 0.000002312 0.000000538 0.000000596 40 1 0.000000771 0.000000337 0.000000035 41 1 0.000000427 0.000000232 -0.000000010 42 1 -0.000000799 0.000000458 -0.000000810 43 1 -0.000000166 0.000000636 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000815 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 0.000000022 Search for a local minimum. Step number 151 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -5.46D-12 DEPred=-4.23D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.75741095D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00003 -0.00003 -3.08790 D80 0.05420 -0.00000 0.00000 -0.00003 -0.00003 0.05417 D81 0.06450 -0.00000 0.00000 -0.00003 -0.00003 0.06447 D82 -3.07662 -0.00000 0.00000 -0.00003 -0.00003 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.589095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413153 1.487263 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742701 5.923939 5.048036 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749822 7.200363 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982663 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838788 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061475 6.428830 12.130124 27 6 0 0.705945 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755665 9.173223 12.537144 30 6 0 1.110441 8.693790 11.287472 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323326 7.910854 0.474999 33 1 0 4.805656 5.068012 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319270 9.997026 1.682664 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947929 38 1 0 1.181518 5.359940 11.990846 39 1 0 0.549096 6.204889 14.203626 40 1 0 0.635283 10.238398 12.701904 41 1 0 1.270372 9.380672 10.464055 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015477 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475173 3.704112 2.859796 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252279 10 N 9.343125 14.555881 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172718 12 C 5.556664 5.620059 4.973689 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605691 4.426671 4.360061 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352773 6.303237 26 C 4.677054 10.781475 8.429561 7.296397 7.211767 27 C 6.055453 11.955304 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992273 31 C 8.184572 13.476613 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994112 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673494 5.198258 5.086254 38 H 4.387434 10.811834 8.814650 7.138487 7.038166 39 H 6.741423 12.805452 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332167 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853279 3.562976 5.554146 12.879481 17 C 5.175834 4.475799 4.551806 6.587123 13.653599 18 C 5.878884 4.697023 5.042467 6.827815 13.627431 19 C 5.858568 4.228433 4.604944 6.124826 12.875597 20 C 5.189942 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814781 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495435 9.453231 3.715341 4.829049 27 C 12.605790 11.717626 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111037 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252546 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743459 14.279678 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868230 7.660480 3.341391 7.707839 38 H 11.132861 10.555511 9.428083 4.074916 5.627906 39 H 13.403216 12.623078 11.578184 5.820033 3.487771 40 H 12.667367 11.238213 10.562424 4.851950 3.491562 41 H 10.205205 8.823998 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228777 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760324 11.322599 9.360013 8.550768 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932126 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795766 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835027 8.168945 7.337273 8.364283 39 H 13.628232 12.107545 10.241311 9.438124 10.353617 40 H 12.455452 11.499236 9.150817 8.426982 8.943109 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190919 7.761124 6.643893 24 C 6.518116 7.594719 7.960621 7.363561 6.287375 25 C 7.821823 8.807575 9.052839 8.396677 7.400250 26 C 8.936839 9.957286 10.296933 9.712488 8.709212 27 C 10.162047 11.118620 11.366808 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614724 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763453 12.570715 12.585930 11.845113 11.033469 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453477 9.130951 8.773122 7.671967 38 H 8.977377 10.065920 10.544668 10.049578 9.003877 39 H 11.040460 12.020261 12.329385 11.745674 10.789640 40 H 9.890993 10.587155 10.407671 9.547445 8.813573 41 H 7.487250 8.272006 8.187388 7.333482 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217563 6.558846 7.926755 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776043 3.502011 5.234155 5.407114 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747710 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743296 9.373940 34 H 8.925876 10.206588 10.589877 9.770302 8.426571 35 H 11.126001 12.148541 12.065378 10.938641 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317060 9.466574 9.573208 8.551179 7.264176 43 H 7.733769 8.983274 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975963 5.215712 3.842614 0.000000 35 H 13.269951 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698038 7.239591 6.963519 10.046326 38 H 4.577036 12.501058 9.261617 8.836083 11.402348 39 H 2.671658 14.634848 11.600107 11.016287 13.111401 40 H 2.674216 13.300090 11.371111 10.291478 11.063140 41 H 4.594840 10.879708 8.942908 7.882154 8.945372 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492070 10.401451 8.886594 43 H 3.318041 6.064245 7.698165 9.807368 9.053704 41 42 43 41 H 0.000000 42 H 6.520773 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662243541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2028 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2525 1382. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.20D-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 0.000000886 0.000000106 0.000000286 2 9 -0.000001384 -0.000001458 0.000000701 3 9 -0.000001284 -0.000000045 -0.000000577 4 8 -0.000000009 -0.000000107 0.000000063 5 1 0.000000015 -0.000000375 0.000000353 6 7 -0.000000877 0.000000138 -0.000000563 7 7 -0.000001343 0.000000142 -0.000000791 8 7 -0.000000757 0.000000288 -0.000000550 9 7 0.000000441 0.000000153 0.000000071 10 7 0.000001925 0.000000577 0.000000381 11 6 -0.000001428 0.000000108 -0.000000806 12 6 -0.000000677 0.000000260 -0.000000536 13 6 -0.000000487 0.000000383 -0.000000597 14 6 -0.000000352 -0.000000036 -0.000000158 15 6 -0.000000888 -0.000000376 -0.000000047 16 6 -0.000000930 -0.000000792 0.000000276 17 6 -0.000001340 -0.000001149 0.000000371 18 6 -0.000001755 -0.000001147 0.000000176 19 6 -0.000001708 -0.000000739 -0.000000102 20 6 -0.000001334 -0.000000444 -0.000000202 21 6 -0.000000204 0.000000077 -0.000000113 22 6 0.000000313 0.000000135 0.000000018 23 6 0.000001211 0.000000219 0.000000429 24 6 0.000000977 0.000000236 0.000000212 25 6 0.000001173 0.000000290 0.000000278 26 6 0.000001703 0.000000396 0.000000472 27 6 0.000001918 0.000000429 0.000000451 28 6 0.000001556 0.000000468 0.000000343 29 6 0.000001029 0.000000363 0.000000120 30 6 0.000000820 0.000000326 0.000000139 31 6 0.000001749 0.000000525 0.000000377 32 1 -0.000001781 0.000000029 -0.000000878 33 1 -0.000000179 0.000000291 -0.000000357 34 1 -0.000000595 -0.000000793 0.000000427 35 1 -0.000002069 -0.000001421 0.000000322 36 1 -0.000000460 0.000000070 -0.000000301 37 1 0.000001651 0.000000261 0.000000558 38 1 0.000001984 0.000000414 0.000000559 39 1 0.000002318 0.000000529 0.000000620 40 1 0.000000755 0.000000358 0.000000040 41 1 0.000000415 0.000000224 -0.000000010 42 1 -0.000000804 0.000000458 -0.000000790 43 1 -0.000000194 0.000000628 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 Search for a local minimum. Step number 152 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.32D-11 DEPred=-3.59D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.49618825D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001122 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 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D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-1.091570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198785 5.352530 7.722978 2 9 0 -0.353021 7.413162 1.487255 3 9 0 2.966464 10.152438 4.811432 4 8 0 2.742694 5.923940 5.048034 5 1 0 1.796867 5.734405 4.989638 6 7 0 5.148898 6.094979 1.614906 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200358 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115163 9.158093 15.936219 11 6 0 5.141987 7.441107 1.432340 12 6 0 4.893849 5.982658 2.904675 13 6 0 4.426361 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391229 3.246306 17 6 0 0.432555 8.101835 2.334554 18 6 0 0.407862 9.498267 2.323070 19 6 0 1.253132 10.183146 3.174628 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579149 7.838789 6.473703 22 6 0 2.214451 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343259 24 6 0 1.640889 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061494 6.428831 12.130129 27 6 0 0.705966 6.897850 13.384425 28 6 0 0.550900 8.274388 13.592690 29 6 0 0.755648 9.173220 12.537141 30 6 0 1.110423 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323330 7.910848 0.475002 33 1 0 4.805651 5.068008 3.472753 34 1 0 1.178595 6.308533 3.205823 35 1 0 -0.319260 9.997036 1.682657 36 1 0 2.596131 8.916410 6.601154 37 1 0 1.599213 4.618043 9.947930 38 1 0 1.181553 5.359942 11.990854 39 1 0 0.549131 6.204890 14.203635 40 1 0 0.635251 10.238395 12.701898 41 1 0 1.270339 9.380670 10.464048 42 1 0 4.681293 8.595159 4.962323 43 1 0 5.015471 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006565 4.650312 8 N 5.300184 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604856 4.749090 4.200895 4.252278 10 N 9.343125 14.555889 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847935 4.596917 5.172720 12 C 5.556661 5.620059 4.973691 3.037253 3.741657 13 C 4.266694 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301854 1.345108 4.093970 4.176474 3.809927 18 C 7.039428 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632855 4.186568 2.862903 2.980108 23 C 1.685351 8.356833 6.605692 4.426671 4.360061 24 C 2.559463 8.496001 6.070922 4.893696 4.867577 25 C 3.989952 9.716626 7.075312 6.352774 6.303237 26 C 4.677054 10.781490 8.429561 7.296398 7.211769 27 C 6.055452 11.955319 9.444492 8.636676 8.544947 28 C 6.760643 12.169648 9.299060 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992269 31 C 8.184572 13.476621 10.543412 10.553626 10.473623 32 H 8.297044 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121783 7.673495 5.198259 5.086255 38 H 4.387434 10.811855 8.814648 7.138487 7.038171 39 H 6.741423 12.805472 10.470918 9.418900 9.309991 40 H 7.148842 11.607188 8.228086 9.035345 9.006343 41 H 4.959978 9.332159 5.951852 6.591663 6.598609 42 H 4.929371 6.230372 2.321319 3.301655 4.062582 43 H 3.917982 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466330 3.853277 3.562975 5.554150 12.879486 17 C 5.175834 4.475797 4.551806 6.587127 13.653606 18 C 5.878885 4.697021 5.042467 6.827820 13.627439 19 C 5.858569 4.228432 4.604944 6.124829 12.875603 20 C 5.189944 3.492865 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286640 10.495430 9.453225 3.715341 4.829049 27 C 12.605786 11.717621 10.720580 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799146 9.570960 8.760068 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282514 4.214519 3.689689 5.763107 13.109416 35 H 6.717990 5.601588 6.056178 7.743465 14.279689 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660477 3.341391 7.707837 38 H 11.132852 10.555502 9.428073 4.074915 5.627906 39 H 13.403210 12.623072 11.578176 5.820033 3.487771 40 H 12.667371 11.238219 10.562428 4.851950 3.491562 41 H 10.205210 8.824004 8.118611 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726992 5.827996 24 C 9.022446 7.606581 5.685375 4.788728 5.745949 25 C 10.386093 9.031821 7.004754 6.157928 7.020543 26 C 11.494252 9.999751 8.124574 7.291089 8.226962 27 C 12.760320 11.322593 9.360007 8.550768 9.422814 28 C 13.024844 11.762096 9.617985 8.834738 9.577035 29 C 12.064692 10.958504 8.698873 7.932127 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034953 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894570 6.547237 5.672515 6.789788 38 H 11.467279 9.835017 8.168934 7.337272 8.364289 39 H 13.628226 12.107537 10.241303 9.438123 10.353623 40 H 12.455457 11.499240 9.150822 8.426983 8.943108 41 H 10.016153 9.045465 6.721313 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060761 5.465134 4.278794 23 C 6.407975 7.592686 8.190925 7.761129 6.643895 24 C 6.518121 7.594725 7.960627 7.363566 6.287378 25 C 7.821828 8.807582 9.052846 8.396683 7.400253 26 C 8.936849 9.957299 10.296946 9.712497 8.709216 27 C 10.162056 11.118632 11.366821 10.739298 9.793535 28 C 10.404177 11.260080 11.336784 10.614730 9.749950 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763458 12.570723 12.585938 11.845120 11.033473 32 H 4.996511 5.235847 5.486081 5.386821 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263812 8.453484 9.130958 8.773127 7.671969 38 H 8.977390 10.065938 10.544685 10.049589 9.003882 39 H 11.040472 12.020277 12.329401 11.745685 10.789646 40 H 9.890991 10.587152 10.407669 9.547444 8.813573 41 H 7.487246 8.271999 8.187382 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230451 8.675843 34 H 3.870694 4.582675 6.217568 6.558851 7.926760 35 H 6.001078 7.048103 9.122699 8.858999 9.887610 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110853 43 H 2.776042 3.502008 5.234149 5.407109 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498064 13.747706 13.963595 12.959649 11.630607 33 H 9.529991 10.881038 11.436648 10.743297 9.373942 34 H 8.925885 10.206597 10.589881 9.770303 8.426570 35 H 11.126017 12.148557 12.065388 10.938644 9.797696 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317052 9.466567 9.573206 8.551182 7.264179 43 H 7.733758 8.983264 9.337803 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975968 5.215710 3.842615 0.000000 35 H 13.269961 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698036 7.239588 6.963525 10.046334 38 H 4.577036 12.501051 9.261607 8.836096 11.402368 39 H 2.671658 14.634843 11.600099 11.016298 13.111421 40 H 2.674216 13.300095 11.371115 10.291475 11.063138 41 H 4.594840 10.879713 8.942913 7.882149 8.945366 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110379 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492058 10.401441 8.886601 43 H 3.318042 6.064239 7.698147 9.807354 9.053710 41 42 43 41 H 0.000000 42 H 6.520783 0.000000 43 H 6.682330 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660837320 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 905 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2452 2227. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.88D-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 0.000000834 0.000000138 0.000000329 2 9 -0.000001373 -0.000001476 0.000000671 3 9 -0.000001293 -0.000000054 -0.000000550 4 8 -0.000000020 -0.000000086 0.000000081 5 1 0.000000045 -0.000000365 0.000000345 6 7 -0.000001014 0.000000145 -0.000000576 7 7 -0.000001299 0.000000231 -0.000000816 8 7 -0.000000816 0.000000260 -0.000000659 9 7 0.000000455 0.000000153 0.000000024 10 7 0.000001913 0.000000587 0.000000408 11 6 -0.000001381 0.000000098 -0.000000737 12 6 -0.000000536 0.000000211 -0.000000498 13 6 -0.000000569 0.000000359 -0.000000574 14 6 -0.000000419 0.000000008 -0.000000122 15 6 -0.000000849 -0.000000482 -0.000000010 16 6 -0.000000886 -0.000000764 0.000000290 17 6 -0.000001372 -0.000001136 0.000000385 18 6 -0.000001798 -0.000001204 0.000000174 19 6 -0.000001739 -0.000000593 -0.000000121 20 6 -0.000001244 -0.000000496 -0.000000214 21 6 -0.000000189 0.000000035 -0.000000139 22 6 0.000000326 0.000000121 0.000000053 23 6 0.000001267 0.000000213 0.000000344 24 6 0.000000942 0.000000248 0.000000240 25 6 0.000001171 0.000000319 0.000000268 26 6 0.000001700 0.000000390 0.000000456 27 6 0.000001879 0.000000555 0.000000505 28 6 0.000001547 0.000000459 0.000000376 29 6 0.000001013 0.000000320 0.000000229 30 6 0.000000838 0.000000297 0.000000133 31 6 0.000001803 0.000000464 0.000000213 32 1 -0.000001788 0.000000032 -0.000000869 33 1 -0.000000177 0.000000293 -0.000000345 34 1 -0.000000610 -0.000000789 0.000000437 35 1 -0.000002069 -0.000001423 0.000000321 36 1 -0.000000464 0.000000071 -0.000000296 37 1 0.000001658 0.000000258 0.000000548 38 1 0.000001968 0.000000410 0.000000560 39 1 0.000002312 0.000000534 0.000000592 40 1 0.000000773 0.000000338 0.000000030 41 1 0.000000429 0.000000229 -0.000000012 42 1 -0.000000798 0.000000459 -0.000000808 43 1 -0.000000172 0.000000633 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000022 Search for a local minimum. Step number 153 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 4.09D-12 DEPred=-1.09D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.54186069D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002167 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00003 -0.00003 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06449 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.781507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198794 5.352530 7.722980 2 9 0 -0.353029 7.413145 1.487269 3 9 0 2.966459 10.152437 4.811429 4 8 0 2.742707 5.923939 5.048037 5 1 0 1.796882 5.734399 4.989639 6 7 0 5.148899 6.094989 1.614900 7 7 0 4.904315 8.154316 2.517140 8 7 0 4.749823 7.200366 3.460381 9 7 0 1.889752 7.722705 8.747284 10 7 0 -0.115170 9.158097 15.936214 11 6 0 5.141983 7.441117 1.432335 12 6 0 4.893855 5.982667 2.904670 13 6 0 4.426366 7.547111 4.820144 14 6 0 2.929933 7.315455 5.138504 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198407 7.391219 3.246314 17 6 0 0.432547 8.101822 2.334565 18 6 0 0.407848 9.498253 2.323079 19 6 0 1.253119 10.183137 3.174634 20 6 0 2.054948 9.486342 4.035993 21 6 0 2.579157 7.838788 6.473704 22 6 0 2.214459 7.117884 7.595911 23 6 0 1.759250 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061456 6.428830 12.130119 27 6 0 0.705926 6.897849 13.384414 28 6 0 0.550896 8.274390 13.592687 29 6 0 0.755682 9.173224 12.537147 30 6 0 1.110458 8.693792 11.287475 31 6 0 0.183571 8.762088 14.885452 32 1 0 5.323322 7.910858 0.474996 33 1 0 4.805661 5.068016 3.472748 34 1 0 1.178598 6.308524 3.205832 35 1 0 -0.319279 9.997018 1.682670 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599221 4.618042 9.947930 38 1 0 1.181485 5.359938 11.990837 39 1 0 0.549062 6.204888 14.203617 40 1 0 0.635313 10.238401 12.701909 41 1 0 1.270403 9.380674 10.464062 42 1 0 4.681293 8.595167 4.962319 43 1 0 5.015482 6.929223 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439245 4.573700 0.966396 0.000000 6 N 6.823709 5.659067 5.607470 4.195884 4.770210 7 N 6.501586 5.408293 3.607151 4.006566 4.650311 8 N 5.300189 5.475175 3.704111 2.859796 3.634220 9 N 2.600468 7.604847 4.749089 4.200895 4.252279 10 N 9.343125 14.555873 11.586457 11.712372 11.627775 11 C 7.252363 5.495358 4.847931 4.596918 5.172717 12 C 5.556666 5.620061 4.973688 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618354 2.364492 2.464193 2.521483 16 C 5.019718 2.345564 3.633169 2.789979 2.478389 17 C 6.301845 1.345108 4.093970 4.176475 3.809924 18 C 7.039420 2.371748 3.628544 5.064848 4.817318 19 C 6.701979 3.619360 2.369721 4.885620 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691256 22 C 1.769991 6.632848 4.186568 2.862903 2.980109 23 C 1.685351 8.356819 6.605691 4.426670 4.360060 24 C 2.559463 8.495989 6.070922 4.893696 4.867577 25 C 3.989952 9.716612 7.075311 6.352773 6.303237 26 C 4.677054 10.781461 8.429562 7.296397 7.211764 27 C 6.055453 11.955291 9.444492 8.636676 8.544943 28 C 6.760643 12.169633 9.299059 9.129058 9.056294 29 C 6.313200 11.243973 8.095253 8.401958 8.359097 30 C 5.005410 9.991290 6.892863 7.019039 6.992276 31 C 8.184572 13.476605 10.543409 10.553626 10.473624 32 H 8.297047 5.787346 5.420712 5.614278 6.128193 33 H 4.994114 6.004485 5.570105 2.733115 3.434789 34 H 4.728567 2.553336 4.533217 2.447052 1.973287 35 H 8.024794 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121768 7.673494 5.198258 5.086253 38 H 4.387435 10.811814 8.814652 7.138487 7.038161 39 H 6.741423 12.805434 10.470919 9.418899 9.309984 40 H 7.148842 11.607198 8.228081 9.035345 9.006353 41 H 4.959978 9.332176 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600051 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317641 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387244 2.478173 3.777714 11.369192 15 C 4.484234 3.304213 2.948239 4.633136 12.044125 16 C 4.466331 3.853280 3.562977 5.554143 12.879476 17 C 5.175835 4.475801 4.551807 6.587119 13.653592 18 C 5.878885 4.697024 5.042468 6.827812 13.627424 19 C 5.858568 4.228433 4.604944 6.124823 12.875592 20 C 5.189942 3.492864 3.580414 5.033286 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459944 7.970569 6.814783 2.304412 7.769064 24 C 8.869263 8.021128 7.003905 1.338563 6.855551 25 C 10.291821 9.329589 8.367549 2.436251 5.384959 26 C 11.286650 10.495439 9.453237 3.715341 4.829049 27 C 12.605794 11.717629 10.720590 4.856419 3.506366 28 C 13.013792 11.901026 11.020351 5.057156 2.591660 29 C 12.168458 10.892653 10.111035 4.213453 3.508884 30 C 10.799143 9.570955 8.760063 2.828936 4.829960 31 C 14.417887 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585638 14.010044 34 H 4.282517 4.214524 3.689692 5.763101 13.109406 35 H 6.717991 5.601592 6.056180 7.743455 14.279670 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177198 8.868231 7.660482 3.341391 7.707839 38 H 11.132868 10.555518 9.428091 4.074917 5.627906 39 H 13.403222 12.623084 11.578190 5.820033 3.487771 40 H 12.667363 11.238208 10.562419 4.851949 3.491562 41 H 10.205200 8.823992 8.118599 2.465721 5.649230 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978243 3.228777 2.077004 4.574828 11.838745 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341061 3.969519 3.594575 2.565990 1.398191 17 C 4.840386 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575143 2.567058 3.605098 23 C 8.819951 7.177301 5.635655 4.726992 5.827990 24 C 9.022448 7.606585 5.685380 4.788728 5.745944 25 C 10.386096 9.031825 7.004758 6.157928 7.020538 26 C 11.494260 9.999763 8.124587 7.291090 8.226952 27 C 12.760327 11.322603 9.360018 8.550769 9.422805 28 C 13.024845 11.762100 9.617989 8.834738 9.577030 29 C 12.064688 10.958502 8.698868 7.932125 8.569136 30 C 10.721296 9.588311 7.357751 6.558975 7.239126 31 C 14.398513 13.170084 10.990355 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164561 34 H 4.487369 3.741659 3.832506 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645532 7.894576 6.547242 5.672514 6.789783 38 H 11.467294 9.835036 8.168955 7.337275 8.364277 39 H 13.628237 12.107552 10.241319 9.438124 10.353611 40 H 12.455448 11.499233 9.150811 8.426980 8.943109 41 H 10.016142 9.045455 6.721299 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969516 4.258898 2.988589 22 C 4.475049 5.641374 6.060755 5.465129 4.278791 23 C 6.407966 7.592674 8.190914 7.761121 6.643891 24 C 6.518113 7.594714 7.960616 7.363558 6.287373 25 C 7.821819 8.807570 9.052833 8.396673 7.400248 26 C 8.936831 9.957275 10.296922 9.712481 8.709208 27 C 10.162039 11.118609 11.366797 10.739281 9.793526 28 C 10.404167 11.260067 11.336770 10.614719 9.749944 29 C 9.470540 10.263772 10.225156 9.429954 8.605566 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763448 12.570709 12.585923 11.845108 11.033466 32 H 4.996514 5.235851 5.486083 5.386821 5.083808 33 H 4.296607 5.442753 6.347401 6.234893 5.235004 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682865 37 H 7.263802 8.453471 9.130946 8.773119 7.671965 38 H 8.977365 10.065905 10.544653 10.049569 9.003872 39 H 11.040449 12.020247 12.329370 11.745665 10.789635 40 H 9.890996 10.587158 10.407674 9.547446 8.813573 41 H 7.487255 8.272012 8.187394 7.333485 6.476631 42 H 4.065054 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283631 6.628016 7.230456 8.675848 34 H 3.870693 4.582670 6.217559 6.558842 7.926751 35 H 6.001075 7.048096 9.122686 8.858986 9.887595 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776043 3.502013 5.234159 5.407118 6.721369 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715728 2.449767 1.429692 2.451710 3.716076 32 H 12.498072 13.747713 13.963596 12.959645 11.630602 33 H 9.530003 10.881050 11.436653 10.743296 9.373939 34 H 8.925867 10.206579 10.589872 9.770303 8.426571 35 H 11.125988 12.148528 12.065370 10.938641 9.797696 36 H 6.254019 7.325305 7.312778 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874750 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317067 9.466580 9.573209 8.551176 7.264172 43 H 7.733779 8.983283 9.337810 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855338 4.163681 0.000000 34 H 11.975959 5.215714 3.842615 0.000000 35 H 13.269943 6.135917 7.332425 4.262470 0.000000 36 H 8.629825 6.780743 5.429461 4.509844 5.818836 37 H 6.599721 10.698039 7.239594 6.963515 10.046321 38 H 4.577035 12.501064 9.261626 8.836071 11.402330 39 H 2.671658 14.634853 11.600115 11.016276 13.111384 40 H 2.674216 13.300086 11.371108 10.291481 11.063144 41 H 4.594839 10.879703 8.942904 7.882159 8.945380 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712067 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327083 4.661736 2.451589 0.000000 40 H 6.543066 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492081 10.401460 8.886587 43 H 3.318041 6.064249 7.698180 9.807380 9.053697 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663082375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3077 2931. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.30D-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 0.000000893 0.000000091 0.000000255 2 9 -0.000001377 -0.000001448 0.000000713 3 9 -0.000001309 -0.000000071 -0.000000603 4 8 -0.000000002 -0.000000112 0.000000062 5 1 0.000000008 -0.000000372 0.000000356 6 7 -0.000000880 0.000000137 -0.000000558 7 7 -0.000001342 0.000000143 -0.000000794 8 7 -0.000000762 0.000000284 -0.000000539 9 7 0.000000436 0.000000185 0.000000080 10 7 0.000001926 0.000000575 0.000000374 11 6 -0.000001426 0.000000109 -0.000000809 12 6 -0.000000672 0.000000262 -0.000000544 13 6 -0.000000485 0.000000388 -0.000000611 14 6 -0.000000337 -0.000000049 -0.000000179 15 6 -0.000000908 -0.000000319 -0.000000063 16 6 -0.000000940 -0.000000809 0.000000273 17 6 -0.000001337 -0.000001130 0.000000360 18 6 -0.000001710 -0.000001068 0.000000221 19 6 -0.000001712 -0.000000932 -0.000000104 20 6 -0.000001344 -0.000000350 -0.000000213 21 6 -0.000000194 0.000000087 -0.000000142 22 6 0.000000307 0.000000120 0.000000036 23 6 0.000001205 0.000000219 0.000000455 24 6 0.000000972 0.000000218 0.000000237 25 6 0.000001173 0.000000294 0.000000278 26 6 0.000001704 0.000000396 0.000000464 27 6 0.000001924 0.000000385 0.000000439 28 6 0.000001561 0.000000466 0.000000328 29 6 0.000001036 0.000000387 0.000000083 30 6 0.000000824 0.000000320 0.000000131 31 6 0.000001729 0.000000552 0.000000447 32 1 -0.000001780 0.000000029 -0.000000878 33 1 -0.000000179 0.000000291 -0.000000355 34 1 -0.000000593 -0.000000795 0.000000427 35 1 -0.000002065 -0.000001432 0.000000327 36 1 -0.000000461 0.000000088 -0.000000300 37 1 0.000001648 0.000000250 0.000000565 38 1 0.000001989 0.000000414 0.000000562 39 1 0.000002320 0.000000527 0.000000631 40 1 0.000000749 0.000000366 0.000000044 41 1 0.000000410 0.000000226 -0.000000011 42 1 -0.000000805 0.000000458 -0.000000788 43 1 -0.000000194 0.000000623 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000022 Search for a local minimum. Step number 154 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -3.05D-11 DEPred=-3.78D-12 R= 8.06D+00 Trust test= 8.06D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.43191763D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001938 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08791 0.00000 0.00000 0.00003 0.00003 -3.08789 D80 0.05415 0.00000 0.00000 0.00003 0.00003 0.05418 D81 0.06446 0.00000 0.00000 0.00003 0.00003 0.06448 D82 -3.07666 0.00000 0.00000 0.00003 0.00003 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.151277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413161 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989639 6 7 0 5.148899 6.094980 1.614905 7 7 0 4.904317 8.154307 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547104 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101834 2.334555 18 6 0 0.407861 9.498266 2.323071 19 6 0 1.253131 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061490 6.428831 12.130128 27 6 0 0.705961 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755651 9.173221 12.537142 30 6 0 1.110427 8.693789 11.287469 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475002 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997034 1.682658 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181546 5.359942 11.990852 39 1 0 0.549124 6.204889 14.203633 40 1 0 0.635258 10.238395 12.701899 41 1 0 1.270346 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659066 5.607474 4.195884 4.770214 7 N 6.501582 5.408289 3.607153 4.006564 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634222 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555887 11.586460 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596917 5.172720 12 C 5.556662 5.620060 4.973690 3.037253 3.741658 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392891 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303236 26 C 4.677054 10.781487 8.429561 7.296398 7.211768 27 C 6.055452 11.955316 9.444492 8.636676 8.544946 28 C 6.760643 12.169646 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543412 10.553626 10.473622 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994109 6.004486 5.570107 2.733116 3.434794 34 H 4.728574 2.553337 4.533217 2.447051 1.973292 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198259 5.086254 38 H 4.387434 10.811851 8.814649 7.138487 7.038170 39 H 6.741423 12.805468 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598610 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879485 17 C 5.175835 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697021 5.042467 6.827819 13.627438 19 C 5.858569 4.228431 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286642 10.495431 9.453226 3.715341 4.829049 27 C 12.605787 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214519 3.689689 5.763107 13.109415 35 H 6.717991 5.601588 6.056179 7.743464 14.279687 36 H 6.272141 4.752647 4.177037 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707837 38 H 11.132854 10.555504 9.428075 4.074916 5.627906 39 H 13.403211 12.623073 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205209 8.824003 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971831 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819947 7.177297 5.635650 4.726993 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004754 6.157928 7.020543 26 C 11.494253 9.999753 8.124575 7.291090 8.226961 27 C 12.760320 11.322594 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789788 38 H 11.467281 9.835019 8.168936 7.337272 8.364288 39 H 13.628227 12.107539 10.241305 9.438123 10.353622 40 H 12.455456 11.499240 9.150821 8.426983 8.943108 41 H 10.016151 9.045464 6.721312 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278793 23 C 6.407975 7.592685 8.190925 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287378 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936847 9.957296 10.296943 9.712496 8.709216 27 C 10.162054 11.118630 11.366819 10.739296 9.793534 28 C 10.404176 11.260079 11.336783 10.614729 9.749949 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763457 12.570721 12.585936 11.845119 11.033472 32 H 4.996511 5.235847 5.486080 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263811 8.453483 9.130957 8.773126 7.671969 38 H 8.977387 10.065934 10.544682 10.049588 9.003881 39 H 11.040469 12.020274 12.329398 11.745683 10.789645 40 H 9.890992 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187384 7.333479 6.476628 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926759 35 H 6.001077 7.048103 9.122698 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881040 11.436648 10.743297 9.373942 34 H 8.925883 10.206595 10.589880 9.770303 8.426570 35 H 11.126014 12.148554 12.065386 10.938644 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264179 43 H 7.733760 8.983266 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046334 38 H 4.577036 12.501052 9.261609 8.836094 11.402365 39 H 2.671658 14.634844 11.600101 11.016296 13.111418 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879712 8.942912 7.882150 8.945367 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492060 10.401443 8.886600 43 H 3.318042 6.064240 7.698151 9.807357 9.053709 41 42 43 41 H 0.000000 42 H 6.520781 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660780743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2839 2593. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3086 3002. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000831 0.000000136 0.000000305 2 9 -0.000001367 -0.000001475 0.000000669 3 9 -0.000001297 -0.000000069 -0.000000546 4 8 -0.000000012 -0.000000073 0.000000084 5 1 0.000000045 -0.000000361 0.000000347 6 7 -0.000001040 0.000000129 -0.000000594 7 7 -0.000001296 0.000000238 -0.000000805 8 7 -0.000000826 0.000000258 -0.000000707 9 7 0.000000450 0.000000187 0.000000038 10 7 0.000001917 0.000000580 0.000000390 11 6 -0.000001369 0.000000114 -0.000000716 12 6 -0.000000512 0.000000215 -0.000000463 13 6 -0.000000585 0.000000352 -0.000000582 14 6 -0.000000421 -0.000000008 -0.000000166 15 6 -0.000000860 -0.000000457 -0.000000015 16 6 -0.000000881 -0.000000772 0.000000287 17 6 -0.000001367 -0.000001101 0.000000394 18 6 -0.000001756 -0.000001111 0.000000223 19 6 -0.000001746 -0.000000811 -0.000000125 20 6 -0.000001270 -0.000000400 -0.000000258 21 6 -0.000000171 0.000000043 -0.000000169 22 6 0.000000319 0.000000088 0.000000078 23 6 0.000001270 0.000000215 0.000000359 24 6 0.000000932 0.000000234 0.000000267 25 6 0.000001169 0.000000327 0.000000269 26 6 0.000001711 0.000000398 0.000000421 27 6 0.000001886 0.000000497 0.000000502 28 6 0.000001563 0.000000432 0.000000318 29 6 0.000001018 0.000000367 0.000000183 30 6 0.000000844 0.000000263 0.000000113 31 6 0.000001769 0.000000515 0.000000344 32 1 -0.000001788 0.000000031 -0.000000870 33 1 -0.000000177 0.000000291 -0.000000343 34 1 -0.000000614 -0.000000789 0.000000441 35 1 -0.000002066 -0.000001439 0.000000324 36 1 -0.000000467 0.000000094 -0.000000290 37 1 0.000001658 0.000000246 0.000000550 38 1 0.000001972 0.000000411 0.000000567 39 1 0.000002315 0.000000535 0.000000609 40 1 0.000000764 0.000000347 0.000000040 41 1 0.000000421 0.000000233 -0.000000009 42 1 -0.000000800 0.000000460 -0.000000809 43 1 -0.000000167 0.000000630 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000814 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 155 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 4.55D-12 DEPred=-3.15D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.20644689D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001023 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00001 -0.00001 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00001 -0.00001 0.05416 D81 0.06448 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.258827D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353026 7.413152 1.487263 3 9 0 2.966461 10.152438 4.811430 4 8 0 2.742701 5.923939 5.048036 5 1 0 1.796876 5.734401 4.989639 6 7 0 5.148898 6.094985 1.614903 7 7 0 4.904316 8.154312 2.517142 8 7 0 4.749822 7.200363 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982663 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246311 17 6 0 0.432551 8.101827 2.334560 18 6 0 0.407854 9.498259 2.323075 19 6 0 1.253124 10.183140 3.174631 20 6 0 2.054951 9.486345 4.035992 21 6 0 2.579154 7.838789 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061472 6.428830 12.130124 27 6 0 0.705943 6.897849 13.384419 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755667 9.173223 12.537145 30 6 0 1.110443 8.693790 11.287473 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323325 7.910854 0.474999 33 1 0 4.805657 5.068013 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319271 9.997026 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181514 5.359940 11.990845 39 1 0 0.549091 6.204888 14.203625 40 1 0 0.635287 10.238398 12.701904 41 1 0 1.270376 9.380672 10.464056 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475174 3.704112 2.859795 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252278 10 N 9.343125 14.555880 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605692 4.426671 4.360061 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352774 6.303237 26 C 4.677054 10.781473 8.429562 7.296398 7.211766 27 C 6.055453 11.955303 9.444492 8.636676 8.544945 28 C 6.760643 12.169639 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992273 31 C 8.184572 13.476612 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994112 6.004485 5.570106 2.733115 3.434791 34 H 4.728571 2.553337 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673495 5.198258 5.086253 38 H 4.387434 10.811832 8.814651 7.138487 7.038165 39 H 6.741423 12.805450 10.470919 9.418900 9.309987 40 H 7.148842 11.607194 8.228083 9.035345 9.006348 41 H 4.959978 9.332169 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466331 3.853279 3.562977 5.554146 12.879480 17 C 5.175834 4.475799 4.551807 6.587123 13.653598 18 C 5.878885 4.697023 5.042467 6.827815 13.627431 19 C 5.858568 4.228432 4.604944 6.124826 12.875597 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814781 2.304412 7.769064 24 C 8.869262 8.021126 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367547 2.436251 5.384959 26 C 11.286646 10.495435 9.453232 3.715341 4.829049 27 C 12.605791 11.717626 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111036 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417886 13.252546 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214522 3.689691 5.763104 13.109410 35 H 6.717990 5.601590 6.056179 7.743459 14.279678 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868230 7.660480 3.341391 7.707839 38 H 11.132861 10.555511 9.428084 4.074916 5.627906 39 H 13.403217 12.623079 11.578184 5.820033 3.487771 40 H 12.667366 11.238213 10.562423 4.851949 3.491562 41 H 10.205204 8.823997 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969519 3.594575 2.565990 1.398191 17 C 4.840384 4.971831 4.736707 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004757 6.157928 7.020541 26 C 11.494257 9.999758 8.124581 7.291090 8.226956 27 C 12.760324 11.322599 9.360013 8.550769 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932125 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487368 3.741659 3.832505 2.795766 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467288 9.835028 8.168946 7.337274 8.364283 39 H 13.628232 12.107546 10.241312 9.438124 10.353616 40 H 12.455452 11.499236 9.150816 8.426982 8.943109 41 H 10.016146 9.045459 6.721305 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190919 7.761124 6.643893 24 C 6.518116 7.594719 7.960621 7.363561 6.287376 25 C 7.821823 8.807575 9.052839 8.396677 7.400250 26 C 8.936839 9.957285 10.296932 9.712488 8.709211 27 C 10.162046 11.118619 11.366808 10.739288 9.793530 28 C 10.404171 11.260072 11.336776 10.614724 9.749947 29 C 9.470541 10.263773 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027803 8.249649 7.355556 31 C 11.763452 12.570715 12.585929 11.845113 11.033469 32 H 4.996512 5.235849 5.486082 5.386820 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453477 9.130951 8.773122 7.671967 38 H 8.977375 10.065919 10.544667 10.049578 9.003877 39 H 11.040459 12.020260 12.329383 11.745674 10.789640 40 H 9.890994 10.587156 10.407672 9.547445 8.813573 41 H 7.487251 8.272007 8.187389 7.333483 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870693 4.582672 6.217563 6.558846 7.926755 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110856 43 H 2.776043 3.502011 5.234155 5.407114 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498069 13.747710 13.963595 12.959647 11.630604 33 H 9.529998 10.881045 11.436650 10.743296 9.373940 34 H 8.925875 10.206587 10.589876 9.770303 8.426571 35 H 11.126000 12.148540 12.065378 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317061 9.466574 9.573208 8.551178 7.264175 43 H 7.733770 8.983275 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975963 5.215712 3.842615 0.000000 35 H 13.269951 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239591 6.963519 10.046327 38 H 4.577035 12.501059 9.261618 8.836082 11.402346 39 H 2.671658 14.634849 11.600108 11.016285 13.111400 40 H 2.674216 13.300090 11.371111 10.291478 11.063141 41 H 4.594840 10.879707 8.942908 7.882155 8.945374 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083289 8.492071 10.401452 8.886593 43 H 3.318041 6.064244 7.698166 9.807369 9.053703 41 42 43 41 H 0.000000 42 H 6.520772 0.000000 43 H 6.682319 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662036349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000013 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2013 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000880 0.000000106 0.000000268 2 9 -0.000001377 -0.000001456 0.000000701 3 9 -0.000001283 -0.000000054 -0.000000571 4 8 0.000000000 -0.000000086 0.000000073 5 1 0.000000013 -0.000000373 0.000000354 6 7 -0.000000915 0.000000133 -0.000000587 7 7 -0.000001332 0.000000147 -0.000000782 8 7 -0.000000779 0.000000288 -0.000000590 9 7 0.000000432 0.000000195 0.000000084 10 7 0.000001929 0.000000569 0.000000362 11 6 -0.000001412 0.000000114 -0.000000791 12 6 -0.000000637 0.000000265 -0.000000501 13 6 -0.000000508 0.000000371 -0.000000600 14 6 -0.000000356 -0.000000047 -0.000000209 15 6 -0.000000907 -0.000000369 -0.000000055 16 6 -0.000000925 -0.000000787 0.000000271 17 6 -0.000001322 -0.000001113 0.000000389 18 6 -0.000001716 -0.000001071 0.000000226 19 6 -0.000001722 -0.000000939 -0.000000113 20 6 -0.000001360 -0.000000362 -0.000000248 21 6 -0.000000183 0.000000085 -0.000000151 22 6 0.000000308 0.000000091 0.000000051 23 6 0.000001216 0.000000218 0.000000434 24 6 0.000000968 0.000000220 0.000000238 25 6 0.000001172 0.000000303 0.000000277 26 6 0.000001711 0.000000401 0.000000445 27 6 0.000001921 0.000000385 0.000000453 28 6 0.000001572 0.000000440 0.000000288 29 6 0.000001032 0.000000403 0.000000087 30 6 0.000000828 0.000000296 0.000000120 31 6 0.000001718 0.000000571 0.000000494 32 1 -0.000001781 0.000000028 -0.000000879 33 1 -0.000000178 0.000000289 -0.000000354 34 1 -0.000000600 -0.000000789 0.000000431 35 1 -0.000002067 -0.000001436 0.000000327 36 1 -0.000000463 0.000000094 -0.000000294 37 1 0.000001651 0.000000249 0.000000561 38 1 0.000001986 0.000000413 0.000000565 39 1 0.000002320 0.000000531 0.000000633 40 1 0.000000748 0.000000364 0.000000049 41 1 0.000000410 0.000000228 -0.000000009 42 1 -0.000000805 0.000000458 -0.000000791 43 1 -0.000000186 0.000000625 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000021 Search for a local minimum. Step number 156 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 Trust test= 0.00D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.20584345D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001888 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00003 0.00003 -3.08787 D80 0.05416 0.00000 0.00000 0.00003 0.00003 0.05419 D81 0.06447 0.00000 0.00000 0.00003 0.00003 0.06450 D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.904267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198782 5.352530 7.722978 2 9 0 -0.353019 7.413167 1.487252 3 9 0 2.966467 10.152438 4.811432 4 8 0 2.742690 5.923940 5.048033 5 1 0 1.796863 5.734406 4.989638 6 7 0 5.148898 6.094976 1.614907 7 7 0 4.904319 8.154304 2.517145 8 7 0 4.749819 7.200356 3.460386 9 7 0 1.889746 7.722705 8.747284 10 7 0 -0.115161 9.158093 15.936220 11 6 0 5.141988 7.441104 1.432342 12 6 0 4.893848 5.982655 2.904676 13 6 0 4.426360 7.547102 4.820149 14 6 0 2.929924 7.315456 5.138502 15 6 0 2.021645 8.094501 4.130969 16 6 0 1.198407 7.391232 3.246304 17 6 0 0.432557 8.101839 2.334551 18 6 0 0.407866 9.498271 2.323067 19 6 0 1.253136 10.183148 3.174627 20 6 0 2.054956 9.486349 4.035990 21 6 0 2.579147 7.838789 6.473703 22 6 0 2.214449 7.117885 7.595909 23 6 0 1.759242 5.500523 9.343259 24 6 0 1.640889 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061505 6.428832 12.130132 27 6 0 0.705977 6.897850 13.384429 28 6 0 0.550901 8.274387 13.592691 29 6 0 0.755638 9.173219 12.537140 30 6 0 1.110412 8.693788 11.287467 31 6 0 0.183577 8.762084 14.885458 32 1 0 5.323332 7.910845 0.475004 33 1 0 4.805648 5.068005 3.472754 34 1 0 1.178594 6.308536 3.205821 35 1 0 -0.319255 9.997041 1.682654 36 1 0 2.596130 8.916410 6.601153 37 1 0 1.599210 4.618043 9.947930 38 1 0 1.181574 5.359943 11.990859 39 1 0 0.549152 6.204890 14.203640 40 1 0 0.635233 10.238393 12.701894 41 1 0 1.270320 9.380668 10.464044 42 1 0 4.681293 8.595156 4.962325 43 1 0 5.015468 6.929209 5.502409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823704 5.659064 5.607475 4.195884 4.770216 7 N 6.501581 5.408287 3.607154 4.006564 4.650313 8 N 5.300183 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604859 4.749090 4.200896 4.252277 10 N 9.343125 14.555894 11.586461 11.712372 11.627774 11 C 7.252359 5.495352 4.847935 4.596917 5.172721 12 C 5.556660 5.620059 4.973691 3.037254 3.741659 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019727 2.345564 3.633169 2.789978 2.478393 17 C 6.301856 1.345108 4.093970 4.176474 3.809928 18 C 7.039431 2.371748 3.628544 5.064847 4.817322 19 C 6.701986 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392891 2.691253 22 C 1.769992 6.632856 4.186569 2.862903 2.980108 23 C 1.685351 8.356837 6.605692 4.426671 4.360061 24 C 2.559463 8.496005 6.070923 4.893696 4.867577 25 C 3.989952 9.716630 7.075313 6.352774 6.303236 26 C 4.677054 10.781499 8.429561 7.296398 7.211771 27 C 6.055452 11.955327 9.444492 8.636677 8.544948 28 C 6.760643 12.169652 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095257 8.401958 8.359089 30 C 5.005410 9.991288 6.892868 7.019039 6.992267 31 C 8.184572 13.476626 10.543413 10.553626 10.473622 32 H 8.297043 5.787339 5.420716 5.614277 6.128197 33 H 4.994107 6.004486 5.570108 2.733117 3.434795 34 H 4.728577 2.553337 4.533217 2.447050 1.973293 35 H 8.024806 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206359 3.374690 3.655264 37 H 2.418547 9.121787 7.673495 5.198259 5.086255 38 H 4.387434 10.811867 8.814648 7.138487 7.038174 39 H 6.741423 12.805483 10.470918 9.418900 9.309993 40 H 7.148842 11.607185 8.228088 9.035345 9.006340 41 H 4.959978 9.332154 5.951854 6.591662 6.598606 42 H 4.929370 6.230371 2.321319 3.301655 4.062582 43 H 3.917980 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777715 11.369194 15 C 4.484236 3.304211 2.948239 4.633141 12.044133 16 C 4.466330 3.853275 3.562975 5.554152 12.879489 17 C 5.175834 4.475796 4.551805 6.587130 13.653610 18 C 5.878885 4.697020 5.042466 6.827822 13.627444 19 C 5.858569 4.228431 4.604944 6.124831 12.875606 20 C 5.189945 3.492864 3.580415 5.033291 12.100935 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851541 1.340486 8.896646 23 C 8.459939 7.970564 6.814777 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286638 10.495427 9.453222 3.715341 4.829049 27 C 12.605783 11.717619 10.720578 4.856419 3.506367 28 C 13.013789 11.901024 11.020347 5.057156 2.591660 29 C 12.168462 10.892659 10.111040 4.213454 3.508884 30 C 10.799148 9.570962 8.760069 2.828938 4.829961 31 C 14.417884 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010038 34 H 4.282514 4.214518 3.689688 5.763109 13.109418 35 H 6.717990 5.601587 6.056178 7.743467 14.279694 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177193 8.868226 7.660476 3.341391 7.707837 38 H 11.132848 10.555498 9.428068 4.074915 5.627907 39 H 13.403206 12.623069 11.578172 5.820033 3.487771 40 H 12.667373 11.238222 10.562431 4.851951 3.491562 41 H 10.205212 8.824008 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989547 43 H 3.978243 3.228778 2.077004 4.574822 11.838737 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969518 3.594574 2.565990 1.398191 17 C 4.840382 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859026 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575140 2.567058 3.605103 23 C 8.819946 7.177295 5.635648 4.726993 5.827997 24 C 9.022445 7.606580 5.685374 4.788728 5.745950 25 C 10.386093 9.031820 7.004753 6.157928 7.020545 26 C 11.494249 9.999748 8.124570 7.291089 8.226964 27 C 12.760318 11.322590 9.360004 8.550768 9.422817 28 C 13.024843 11.762095 9.617985 8.834739 9.577037 29 C 12.064694 10.958505 8.698874 7.932127 8.569138 30 C 10.721302 9.588316 7.357758 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229286 10.930837 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487364 3.741657 3.832503 2.795765 2.180895 35 H 6.034952 6.692165 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897711 2.194042 2.665967 37 H 9.645527 7.894569 6.547236 5.672515 6.789790 38 H 11.467275 9.835012 8.168928 7.337271 8.364293 39 H 13.628222 12.107534 10.241298 9.438123 10.353626 40 H 12.455460 11.499243 9.150825 8.426984 8.943107 41 H 10.016156 9.045468 6.721318 5.948175 6.505887 42 H 3.742307 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988591 22 C 4.475056 5.641382 6.060763 5.465135 4.278794 23 C 6.407978 7.592689 8.190928 7.761131 6.643897 24 C 6.518123 7.594728 7.960630 7.363568 6.287379 25 C 7.821830 8.807585 9.052850 8.396685 7.400255 26 C 8.936854 9.957306 10.296953 9.712502 8.709219 27 C 10.162061 11.118639 11.366828 10.739303 9.793537 28 C 10.404179 11.260084 11.336788 10.614733 9.749952 29 C 9.470541 10.263773 10.225159 9.429958 8.605569 30 C 8.146453 8.998032 9.027803 8.249650 7.355557 31 C 11.763461 12.570726 12.585942 11.845123 11.033474 32 H 4.996510 5.235846 5.486079 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263815 8.453487 9.130961 8.773129 7.671971 38 H 8.977397 10.065947 10.544694 10.049596 9.003886 39 H 11.040478 12.020286 12.329410 11.745691 10.789649 40 H 9.890989 10.587149 10.407666 9.547443 8.813573 41 H 7.487243 8.271995 8.187378 7.333476 6.476627 42 H 4.065053 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856893 10.014251 11.358258 33 H 4.651907 5.283628 6.628008 7.230450 8.675842 34 H 3.870695 4.582676 6.217571 6.558853 7.926763 35 H 6.001078 7.048105 9.122703 8.859003 9.887614 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110852 43 H 2.776042 3.502007 5.234146 5.407107 6.721359 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498062 13.747704 13.963595 12.959651 11.630608 33 H 9.529987 10.881035 11.436647 10.743298 9.373943 34 H 8.925890 10.206601 10.589884 9.770303 8.426569 35 H 11.126025 12.148565 12.065392 10.938644 9.797696 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219587 5.268025 5.307095 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317048 9.466563 9.573205 8.551184 7.264182 43 H 7.733752 8.983259 9.337801 8.524622 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855332 4.163681 0.000000 34 H 11.975970 5.215708 3.842615 0.000000 35 H 13.269966 6.135913 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698035 7.239586 6.963527 10.046338 38 H 4.577036 12.501047 9.261601 8.836104 11.402379 39 H 2.671658 14.634840 11.600095 11.016305 13.111432 40 H 2.674216 13.300098 11.371117 10.291473 11.063135 41 H 4.594840 10.879716 8.942916 7.882145 8.945361 42 H 10.896140 4.584381 3.830807 4.536831 6.142231 43 H 10.712059 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332607 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492051 10.401436 8.886605 43 H 3.318042 6.064237 7.698138 9.807347 9.053714 41 42 43 41 H 0.000000 42 H 6.520788 0.000000 43 H 6.682336 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660095808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000025 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1772 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2012 760. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000826 0.000000149 0.000000333 2 9 -0.000001373 -0.000001484 0.000000660 3 9 -0.000001272 -0.000000042 -0.000000522 4 8 -0.000000019 -0.000000068 0.000000085 5 1 0.000000050 -0.000000364 0.000000345 6 7 -0.000001033 0.000000132 -0.000000599 7 7 -0.000001297 0.000000232 -0.000000803 8 7 -0.000000820 0.000000263 -0.000000710 9 7 0.000000456 0.000000158 0.000000027 10 7 0.000001916 0.000000581 0.000000396 11 6 -0.000001372 0.000000112 -0.000000717 12 6 -0.000000521 0.000000214 -0.000000457 13 6 -0.000000585 0.000000348 -0.000000570 14 6 -0.000000433 0.000000003 -0.000000146 15 6 -0.000000842 -0.000000510 -0.000000000 16 6 -0.000000873 -0.000000757 0.000000291 17 6 -0.000001369 -0.000001117 0.000000403 18 6 -0.000001797 -0.000001186 0.000000181 19 6 -0.000001744 -0.000000629 -0.000000125 20 6 -0.000001264 -0.000000490 -0.000000248 21 6 -0.000000182 0.000000034 -0.000000140 22 6 0.000000324 0.000000104 0.000000062 23 6 0.000001274 0.000000214 0.000000337 24 6 0.000000939 0.000000252 0.000000242 25 6 0.000001168 0.000000324 0.000000270 26 6 0.000001709 0.000000398 0.000000432 27 6 0.000001880 0.000000539 0.000000513 28 6 0.000001558 0.000000436 0.000000335 29 6 0.000001012 0.000000343 0.000000217 30 6 0.000000841 0.000000272 0.000000121 31 6 0.000001788 0.000000490 0.000000276 32 1 -0.000001788 0.000000032 -0.000000872 33 1 -0.000000176 0.000000291 -0.000000345 34 1 -0.000000615 -0.000000787 0.000000440 35 1 -0.000002069 -0.000001429 0.000000320 36 1 -0.000000465 0.000000076 -0.000000291 37 1 0.000001660 0.000000255 0.000000545 38 1 0.000001968 0.000000410 0.000000564 39 1 0.000002313 0.000000537 0.000000598 40 1 0.000000769 0.000000339 0.000000035 41 1 0.000000425 0.000000231 -0.000000009 42 1 -0.000000799 0.000000459 -0.000000811 43 1 -0.000000168 0.000000635 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000815 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 0.000000020 Search for a local minimum. Step number 157 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.46D-11 DEPred=-2.90D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.10619565D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001692 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06450 -0.00000 0.00000 -0.00003 -0.00003 0.06447 D82 -3.07662 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.431121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353024 7.413153 1.487262 3 9 0 2.966462 10.152438 4.811430 4 8 0 2.742700 5.923940 5.048035 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749821 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334559 18 6 0 0.407855 9.498260 2.323074 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061476 6.428830 12.130124 27 6 0 0.705946 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755664 9.173222 12.537144 30 6 0 1.110440 8.693790 11.287472 31 6 0 0.183574 8.762086 14.885455 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805655 5.068012 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319270 9.997027 1.682663 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947930 38 1 0 1.181520 5.359940 11.990846 39 1 0 0.549098 6.204889 14.203626 40 1 0 0.635282 10.238398 12.701903 41 1 0 1.270370 9.380672 10.464055 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015476 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607153 4.006565 4.650312 8 N 5.300186 5.475173 3.704112 2.859795 3.634220 9 N 2.600468 7.604852 4.749090 4.200895 4.252279 10 N 9.343125 14.555882 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556663 5.620059 4.973689 3.037253 3.741655 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605691 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781476 8.429561 7.296397 7.211767 27 C 6.055453 11.955305 9.444492 8.636676 8.544945 28 C 6.760643 12.169641 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992272 31 C 8.184572 13.476614 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994111 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673494 5.198258 5.086254 38 H 4.387434 10.811836 8.814650 7.138487 7.038166 39 H 6.741423 12.805454 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332167 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853279 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551806 6.587124 13.653600 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858568 4.228433 4.604944 6.124826 12.875598 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111037 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743460 14.279680 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707839 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238214 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228777 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526784 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177298 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577033 29 C 12.064690 10.958503 8.698870 7.932126 8.569137 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835026 8.168944 7.337273 8.364284 39 H 13.628231 12.107544 10.241311 9.438124 10.353617 40 H 12.455453 11.499236 9.150817 8.426982 8.943109 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407971 7.592680 8.190920 7.761125 6.643893 24 C 6.518117 7.594720 7.960622 7.363562 6.287376 25 C 7.821823 8.807576 9.052840 8.396678 7.400251 26 C 8.936840 9.957287 10.296934 9.712489 8.709212 27 C 10.162048 11.118621 11.366810 10.739290 9.793530 28 C 10.404172 11.260074 11.336777 10.614725 9.749947 29 C 9.470541 10.263773 10.225157 9.429956 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763453 12.570716 12.585931 11.845114 11.033470 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130952 8.773123 7.671967 38 H 8.977378 10.065922 10.544669 10.049579 9.003877 39 H 11.040461 12.020263 12.329386 11.745675 10.789641 40 H 9.890994 10.587155 10.407671 9.547445 8.813573 41 H 7.487250 8.272006 8.187388 7.333482 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628012 7.230453 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048100 9.122692 8.858992 9.887603 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776042 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630605 33 H 9.529996 10.881044 11.436650 10.743296 9.373940 34 H 8.925876 10.206588 10.589877 9.770303 8.426571 35 H 11.126002 12.148542 12.065379 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317060 9.466573 9.573208 8.551179 7.264176 43 H 7.733769 8.983273 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842614 0.000000 35 H 13.269952 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698037 7.239590 6.963520 10.046327 38 H 4.577036 12.501057 9.261616 8.836084 11.402349 39 H 2.671658 14.634848 11.600106 11.016287 13.111403 40 H 2.674216 13.300091 11.371111 10.291478 11.063141 41 H 4.594840 10.879708 8.942908 7.882154 8.945372 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492069 10.401451 8.886595 43 H 3.318041 6.064244 7.698164 9.807367 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662076013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000022 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2619 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.14D-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 0.000000882 0.000000108 0.000000287 2 9 -0.000001382 -0.000001458 0.000000701 3 9 -0.000001282 -0.000000043 -0.000000575 4 8 -0.000000007 -0.000000099 0.000000069 5 1 0.000000014 -0.000000375 0.000000352 6 7 -0.000000893 0.000000144 -0.000000572 7 7 -0.000001335 0.000000141 -0.000000790 8 7 -0.000000770 0.000000289 -0.000000553 9 7 0.000000438 0.000000160 0.000000067 10 7 0.000001925 0.000000576 0.000000379 11 6 -0.000001422 0.000000104 -0.000000807 12 6 -0.000000657 0.000000263 -0.000000527 13 6 -0.000000495 0.000000377 -0.000000594 14 6 -0.000000356 -0.000000032 -0.000000164 15 6 -0.000000894 -0.000000390 -0.000000048 16 6 -0.000000929 -0.000000782 0.000000275 17 6 -0.000001331 -0.000001144 0.000000380 18 6 -0.000001754 -0.000001154 0.000000181 19 6 -0.000001715 -0.000000740 -0.000000108 20 6 -0.000001332 -0.000000447 -0.000000207 21 6 -0.000000199 0.000000075 -0.000000123 22 6 0.000000313 0.000000126 0.000000030 23 6 0.000001215 0.000000216 0.000000421 24 6 0.000000976 0.000000237 0.000000214 25 6 0.000001174 0.000000296 0.000000276 26 6 0.000001702 0.000000394 0.000000475 27 6 0.000001915 0.000000439 0.000000456 28 6 0.000001557 0.000000464 0.000000342 29 6 0.000001028 0.000000360 0.000000128 30 6 0.000000822 0.000000326 0.000000138 31 6 0.000001750 0.000000525 0.000000374 32 1 -0.000001781 0.000000029 -0.000000879 33 1 -0.000000178 0.000000291 -0.000000356 34 1 -0.000000597 -0.000000790 0.000000427 35 1 -0.000002069 -0.000001421 0.000000324 36 1 -0.000000460 0.000000072 -0.000000300 37 1 0.000001651 0.000000258 0.000000559 38 1 0.000001983 0.000000412 0.000000559 39 1 0.000002317 0.000000530 0.000000617 40 1 0.000000756 0.000000356 0.000000039 41 1 0.000000416 0.000000225 -0.000000011 42 1 -0.000000803 0.000000457 -0.000000791 43 1 -0.000000191 0.000000628 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000815 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 158 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -2.18D-11 DEPred=-2.43D-12 R= 8.98D+00 Trust test= 8.98D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.71793648D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000882 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00001 0.00001 -3.08789 D80 0.05417 0.00000 0.00000 0.00001 0.00001 0.05418 D81 0.06447 0.00000 0.00000 0.00001 0.00001 0.06449 D82 -3.07665 0.00000 0.00000 0.00001 0.00001 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.990719D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413161 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989638 6 7 0 5.148898 6.094980 1.614905 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115163 9.158094 15.936218 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547104 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101834 2.334555 18 6 0 0.407861 9.498266 2.323071 19 6 0 1.253131 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061491 6.428831 12.130129 27 6 0 0.705963 6.897850 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755650 9.173221 12.537142 30 6 0 1.110426 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475002 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997034 1.682658 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599213 4.618043 9.947930 38 1 0 1.181548 5.359942 11.990853 39 1 0 0.549126 6.204890 14.203634 40 1 0 0.635256 10.238395 12.701898 41 1 0 1.270344 9.380670 10.464049 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501583 5.408288 3.607153 4.006565 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555888 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596918 5.172720 12 C 5.556662 5.620059 4.973690 3.037253 3.741657 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303237 26 C 4.677054 10.781488 8.429561 7.296398 7.211769 27 C 6.055452 11.955317 9.444492 8.636676 8.544947 28 C 6.760643 12.169647 9.299060 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476620 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121781 7.673495 5.198259 5.086254 38 H 4.387434 10.811852 8.814649 7.138487 7.038170 39 H 6.741423 12.805469 10.470918 9.418900 9.309991 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332160 5.951852 6.591663 6.598610 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879485 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697022 5.042467 6.827819 13.627438 19 C 5.858569 4.228432 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495430 9.453226 3.715341 4.829049 27 C 12.605787 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214519 3.689689 5.763107 13.109415 35 H 6.717990 5.601588 6.056179 7.743464 14.279687 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707837 38 H 11.132854 10.555503 9.428074 4.074915 5.627906 39 H 13.403211 12.623073 11.578177 5.820033 3.487771 40 H 12.667370 11.238218 10.562428 4.851950 3.491562 41 H 10.205209 8.824003 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819947 7.177297 5.635650 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004754 6.157928 7.020543 26 C 11.494252 9.999753 8.124575 7.291090 8.226961 27 C 12.760320 11.322594 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789788 38 H 11.467281 9.835019 8.168936 7.337272 8.364288 39 H 13.628227 12.107539 10.241304 9.438123 10.353622 40 H 12.455456 11.499240 9.150821 8.426983 8.943108 41 H 10.016152 9.045464 6.721312 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278793 23 C 6.407974 7.592685 8.190924 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287377 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936847 9.957297 10.296944 9.712496 8.709215 27 C 10.162054 11.118630 11.366819 10.739296 9.793534 28 C 10.404176 11.260079 11.336783 10.614729 9.749949 29 C 9.470541 10.263773 10.225158 9.429957 8.605568 30 C 8.146453 8.998032 9.027803 8.249650 7.355557 31 C 11.763457 12.570721 12.585936 11.845119 11.033472 32 H 4.996511 5.235847 5.486081 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453482 9.130957 8.773126 7.671969 38 H 8.977388 10.065935 10.544682 10.049588 9.003881 39 H 11.040470 12.020275 12.329398 11.745684 10.789645 40 H 9.890991 10.587152 10.407669 9.547444 8.813573 41 H 7.487246 8.272000 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926759 35 H 6.001077 7.048103 9.122698 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881039 11.436648 10.743297 9.373942 34 H 8.925884 10.206595 10.589881 9.770303 8.426570 35 H 11.126014 12.148554 12.065386 10.938643 9.797696 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317053 9.466568 9.573206 8.551181 7.264179 43 H 7.733760 8.983265 9.337804 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046333 38 H 4.577036 12.501052 9.261608 8.836094 11.402365 39 H 2.671658 14.634844 11.600100 11.016297 13.111418 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879712 8.942913 7.882150 8.945366 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492060 10.401443 8.886600 43 H 3.318042 6.064240 7.698150 9.807357 9.053710 41 42 43 41 H 0.000000 42 H 6.520781 0.000000 43 H 6.682329 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661014633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2844 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2486 1738. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000837 0.000000135 0.000000326 2 9 -0.000001373 -0.000001475 0.000000672 3 9 -0.000001296 -0.000000057 -0.000000553 4 8 -0.000000018 -0.000000090 0.000000076 5 1 0.000000044 -0.000000363 0.000000346 6 7 -0.000001003 0.000000140 -0.000000570 7 7 -0.000001306 0.000000232 -0.000000814 8 7 -0.000000807 0.000000257 -0.000000659 9 7 0.000000456 0.000000154 0.000000034 10 7 0.000001914 0.000000586 0.000000405 11 6 -0.000001384 0.000000101 -0.000000737 12 6 -0.000000551 0.000000211 -0.000000501 13 6 -0.000000564 0.000000362 -0.000000580 14 6 -0.000000414 -0.000000002 -0.000000126 15 6 -0.000000845 -0.000000466 -0.000000009 16 6 -0.000000890 -0.000000774 0.000000288 17 6 -0.000001379 -0.000001134 0.000000379 18 6 -0.000001791 -0.000001186 0.000000177 19 6 -0.000001735 -0.000000626 -0.000000117 20 6 -0.000001249 -0.000000477 -0.000000215 21 6 -0.000000190 0.000000039 -0.000000138 22 6 0.000000323 0.000000120 0.000000049 23 6 0.000001264 0.000000218 0.000000354 24 6 0.000000942 0.000000240 0.000000241 25 6 0.000001170 0.000000315 0.000000268 26 6 0.000001703 0.000000394 0.000000448 27 6 0.000001884 0.000000532 0.000000498 28 6 0.000001549 0.000000457 0.000000367 29 6 0.000001016 0.000000332 0.000000210 30 6 0.000000837 0.000000292 0.000000130 31 6 0.000001794 0.000000477 0.000000246 32 1 -0.000001787 0.000000032 -0.000000870 33 1 -0.000000177 0.000000293 -0.000000346 34 1 -0.000000609 -0.000000792 0.000000437 35 1 -0.000002068 -0.000001424 0.000000320 36 1 -0.000000464 0.000000075 -0.000000296 37 1 0.000001658 0.000000261 0.000000546 38 1 0.000001970 0.000000413 0.000000562 39 1 0.000002313 0.000000534 0.000000598 40 1 0.000000770 0.000000342 0.000000032 41 1 0.000000426 0.000000229 -0.000000011 42 1 -0.000000799 0.000000461 -0.000000807 43 1 -0.000000175 0.000000632 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000018 Search for a local minimum. Step number 159 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 Trust test= 0.00D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.79093405D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001579 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00002 -0.00002 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05416 D81 0.06449 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.052960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198792 5.352530 7.722980 2 9 0 -0.353027 7.413148 1.487266 3 9 0 2.966460 10.152437 4.811430 4 8 0 2.742705 5.923939 5.048036 5 1 0 1.796879 5.734400 4.989639 6 7 0 5.148899 6.094987 1.614902 7 7 0 4.904316 8.154314 2.517141 8 7 0 4.749822 7.200365 3.460382 9 7 0 1.889751 7.722705 8.747284 10 7 0 -0.115168 9.158097 15.936215 11 6 0 5.141984 7.441115 1.432336 12 6 0 4.893854 5.982665 2.904671 13 6 0 4.426365 7.547110 4.820145 14 6 0 2.929932 7.315456 5.138503 15 6 0 2.021645 8.094495 4.130972 16 6 0 1.198407 7.391221 3.246312 17 6 0 0.432549 8.101824 2.334562 18 6 0 0.407851 9.498256 2.323077 19 6 0 1.253121 10.183139 3.174632 20 6 0 2.054949 9.486343 4.035992 21 6 0 2.579155 7.838788 6.473704 22 6 0 2.214457 7.117885 7.595910 23 6 0 1.759249 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061464 6.428830 12.130121 27 6 0 0.705934 6.897849 13.384416 28 6 0 0.550897 8.274390 13.592688 29 6 0 0.755675 9.173224 12.537146 30 6 0 1.110451 8.693791 11.287474 31 6 0 0.183572 8.762087 14.885453 32 1 0 5.323324 7.910856 0.474998 33 1 0 4.805659 5.068015 3.472749 34 1 0 1.178597 6.308525 3.205830 35 1 0 -0.319276 9.997022 1.682667 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599220 4.618042 9.947930 38 1 0 1.181498 5.359939 11.990841 39 1 0 0.549075 6.204888 14.203620 40 1 0 0.635302 10.238400 12.701907 41 1 0 1.270391 9.380673 10.464059 42 1 0 4.681293 8.595166 4.962320 43 1 0 5.015479 6.929221 5.502403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045712 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823708 5.659066 5.607471 4.195884 4.770211 7 N 6.501585 5.408292 3.607152 4.006565 4.650311 8 N 5.300188 5.475174 3.704112 2.859796 3.634220 9 N 2.600468 7.604849 4.749089 4.200895 4.252279 10 N 9.343125 14.555877 11.586458 11.712372 11.627775 11 C 7.252363 5.495357 4.847932 4.596918 5.172718 12 C 5.556665 5.620060 4.973688 3.037253 3.741655 13 C 4.266698 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019719 2.345564 3.633169 2.789979 2.478389 17 C 6.301847 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817319 19 C 6.701980 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691255 22 C 1.769991 6.632849 4.186568 2.862903 2.980109 23 C 1.685351 8.356822 6.605691 4.426671 4.360060 24 C 2.559463 8.495992 6.070922 4.893696 4.867577 25 C 3.989952 9.716615 7.075311 6.352774 6.303237 26 C 4.677054 10.781467 8.429562 7.296397 7.211765 27 C 6.055453 11.955297 9.444492 8.636676 8.544944 28 C 6.760643 12.169636 9.299059 9.129058 9.056294 29 C 6.313199 11.243973 8.095253 8.401958 8.359096 30 C 5.005410 9.991291 6.892864 7.019039 6.992275 31 C 8.184572 13.476609 10.543410 10.553626 10.473623 32 H 8.297046 5.787345 5.420714 5.614278 6.128194 33 H 4.994113 6.004485 5.570105 2.733115 3.434790 34 H 4.728569 2.553336 4.533217 2.447052 1.973288 35 H 8.024796 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121772 7.673494 5.198258 5.086253 38 H 4.387434 10.811823 8.814651 7.138487 7.038163 39 H 6.741423 12.805442 10.470919 9.418899 9.309985 40 H 7.148842 11.607197 8.228082 9.035345 9.006351 41 H 4.959978 9.332173 5.951848 6.591663 6.598619 42 H 4.929375 6.230372 2.321317 3.301655 4.062582 43 H 3.917989 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678426 12.115602 14 C 4.339254 3.387244 2.478173 3.777714 11.369192 15 C 4.484235 3.304213 2.948239 4.633137 12.044126 16 C 4.466331 3.853279 3.562977 5.554145 12.879478 17 C 5.175834 4.475800 4.551807 6.587121 13.653595 18 C 5.878885 4.697024 5.042467 6.827814 13.627428 19 C 5.858569 4.228433 4.604944 6.124825 12.875594 20 C 5.189942 3.492864 3.580414 5.033287 12.100928 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459943 7.970568 6.814782 2.304412 7.769064 24 C 8.869262 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329589 8.367548 2.436251 5.384959 26 C 11.286648 10.495437 9.453234 3.715341 4.829049 27 C 12.605793 11.717628 10.720588 4.856419 3.506366 28 C 13.013792 11.901026 11.020350 5.057156 2.591660 29 C 12.168458 10.892654 10.111035 4.213453 3.508884 30 C 10.799143 9.570956 8.760064 2.828937 4.829960 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214523 3.689691 5.763103 13.109409 35 H 6.717990 5.601591 6.056180 7.743457 14.279674 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660481 3.341391 7.707839 38 H 11.132865 10.555515 9.428088 4.074917 5.627906 39 H 13.403220 12.623082 11.578188 5.820033 3.487771 40 H 12.667364 11.238210 10.562421 4.851949 3.491562 41 H 10.205202 8.823995 8.118601 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989550 43 H 3.978243 3.228777 2.077004 4.574827 11.838744 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969518 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605099 23 C 8.819950 7.177300 5.635654 4.726992 5.827992 24 C 9.022448 7.606584 5.685379 4.788728 5.745945 25 C 10.386095 9.031824 7.004757 6.157928 7.020539 26 C 11.494259 9.999760 8.124584 7.291090 8.226954 27 C 12.760326 11.322601 9.360016 8.550769 9.422807 28 C 13.024845 11.762099 9.617988 8.834738 9.577031 29 C 12.064689 10.958502 8.698869 7.932125 8.569136 30 C 10.721297 9.588312 7.357752 6.558975 7.239126 31 C 14.398513 13.170083 10.990355 10.229285 10.930830 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164562 34 H 4.487368 3.741659 3.832506 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894574 6.547241 5.672514 6.789784 38 H 11.467291 9.835032 8.168951 7.337274 8.364280 39 H 13.628235 12.107549 10.241316 9.438124 10.353614 40 H 12.455450 11.499234 9.150813 8.426981 8.943109 41 H 10.016144 9.045457 6.721302 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475050 5.641375 6.060756 5.465130 4.278792 23 C 6.407968 7.592677 8.190916 7.761123 6.643892 24 C 6.518114 7.594717 7.960619 7.363560 6.287374 25 C 7.821821 8.807572 9.052836 8.396675 7.400249 26 C 8.936835 9.957280 10.296927 9.712484 8.709209 27 C 10.162042 11.118614 11.366802 10.739285 9.793528 28 C 10.404169 11.260070 11.336773 10.614722 9.749945 29 C 9.470541 10.263773 10.225157 9.429955 8.605567 30 C 8.146454 8.998034 9.027803 8.249649 7.355556 31 C 11.763450 12.570712 12.585926 11.845111 11.033468 32 H 4.996513 5.235850 5.486083 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263804 8.453474 9.130949 8.773121 7.671966 38 H 8.977370 10.065911 10.544660 10.049573 9.003874 39 H 11.040454 12.020253 12.329377 11.745669 10.789637 40 H 9.890996 10.587158 10.407673 9.547446 8.813573 41 H 7.487254 8.272010 8.187392 7.333484 6.476631 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283630 6.628014 7.230455 8.675847 34 H 3.870693 4.582671 6.217561 6.558844 7.926753 35 H 6.001076 7.048098 9.122689 8.858989 9.887599 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188906 5.915340 4.624226 3.405289 41 H 4.473612 3.773295 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108011 5.916500 7.110856 43 H 2.776043 3.502012 5.234157 5.407116 6.721367 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498070 13.747711 13.963596 12.959645 11.630603 33 H 9.530000 10.881047 11.436651 10.743296 9.373939 34 H 8.925871 10.206583 10.589874 9.770303 8.426572 35 H 11.125994 12.148534 12.065374 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220068 4.921221 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317064 9.466577 9.573208 8.551177 7.264173 43 H 7.733775 8.983279 9.337809 8.524616 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975961 5.215713 3.842615 0.000000 35 H 13.269947 6.135917 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429461 4.509844 5.818837 37 H 6.599720 10.698038 7.239592 6.963517 10.046324 38 H 4.577035 12.501062 9.261622 8.836076 11.402338 39 H 2.671658 14.634851 11.600111 11.016280 13.111392 40 H 2.674216 13.300088 11.371109 10.291480 11.063144 41 H 4.594839 10.879705 8.942905 7.882158 8.945378 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712066 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543066 6.332610 4.960174 4.304857 0.000000 41 H 4.110374 4.801789 4.301775 4.958853 2.479314 42 H 2.671490 7.083290 8.492077 10.401456 8.886590 43 H 3.318041 6.064246 7.698174 9.807375 9.053699 41 42 43 41 H 0.000000 42 H 6.520768 0.000000 43 H 6.682315 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662596379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2159 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2012 760. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 0.000000886 0.000000097 0.000000261 2 9 -0.000001376 -0.000001451 0.000000708 3 9 -0.000001306 -0.000000068 -0.000000597 4 8 -0.000000003 -0.000000104 0.000000069 5 1 0.000000011 -0.000000372 0.000000354 6 7 -0.000000902 0.000000137 -0.000000570 7 7 -0.000001334 0.000000145 -0.000000790 8 7 -0.000000776 0.000000284 -0.000000556 9 7 0.000000435 0.000000185 0.000000072 10 7 0.000001926 0.000000575 0.000000374 11 6 -0.000001418 0.000000109 -0.000000804 12 6 -0.000000648 0.000000265 -0.000000527 13 6 -0.000000495 0.000000380 -0.000000606 14 6 -0.000000347 -0.000000042 -0.000000178 15 6 -0.000000909 -0.000000343 -0.000000061 16 6 -0.000000935 -0.000000795 0.000000271 17 6 -0.000001331 -0.000001130 0.000000372 18 6 -0.000001720 -0.000001089 0.000000218 19 6 -0.000001715 -0.000000898 -0.000000106 20 6 -0.000001335 -0.000000368 -0.000000217 21 6 -0.000000191 0.000000083 -0.000000146 22 6 0.000000310 0.000000114 0.000000045 23 6 0.000001213 0.000000216 0.000000439 24 6 0.000000970 0.000000225 0.000000236 25 6 0.000001174 0.000000300 0.000000275 26 6 0.000001704 0.000000394 0.000000465 27 6 0.000001919 0.000000404 0.000000449 28 6 0.000001562 0.000000461 0.000000325 29 6 0.000001033 0.000000381 0.000000100 30 6 0.000000826 0.000000317 0.000000131 31 6 0.000001734 0.000000547 0.000000433 32 1 -0.000001781 0.000000029 -0.000000879 33 1 -0.000000178 0.000000291 -0.000000355 34 1 -0.000000596 -0.000000792 0.000000428 35 1 -0.000002067 -0.000001430 0.000000327 36 1 -0.000000461 0.000000086 -0.000000299 37 1 0.000001649 0.000000247 0.000000565 38 1 0.000001986 0.000000412 0.000000561 39 1 0.000002319 0.000000528 0.000000627 40 1 0.000000752 0.000000362 0.000000043 41 1 0.000000413 0.000000226 -0.000000011 42 1 -0.000000805 0.000000457 -0.000000790 43 1 -0.000000190 0.000000624 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 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 0.000000017 Search for a local minimum. Step number 160 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -2.27D-12 DEPred=-2.05D-12 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.69330982D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001413 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08791 0.00000 0.00000 0.00002 0.00002 -3.08789 D80 0.05416 0.00000 0.00000 0.00002 0.00002 0.05418 D81 0.06446 0.00000 0.00000 0.00002 0.00002 0.06448 D82 -3.07666 0.00000 0.00000 0.00002 0.00002 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.713436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722979 2 9 0 -0.353023 7.413160 1.487258 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742696 5.923940 5.048034 5 1 0 1.796869 5.734404 4.989639 6 7 0 5.148898 6.094981 1.614905 7 7 0 4.904317 8.154308 2.517143 8 7 0 4.749821 7.200359 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141986 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246308 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323071 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054953 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061488 6.428831 12.130128 27 6 0 0.705959 6.897850 13.384424 28 6 0 0.550899 8.274388 13.592689 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910850 0.475001 33 1 0 4.805653 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205825 35 1 0 -0.319263 9.997033 1.682659 36 1 0 2.596132 8.916409 6.601154 37 1 0 1.599215 4.618043 9.947930 38 1 0 1.181543 5.359942 11.990851 39 1 0 0.549120 6.204889 14.203632 40 1 0 0.635261 10.238396 12.701899 41 1 0 1.270349 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015473 6.929214 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823706 5.659066 5.607473 4.195884 4.770214 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555886 11.586459 11.712372 11.627774 11 C 7.252361 5.495355 4.847934 4.596918 5.172720 12 C 5.556662 5.620060 4.973690 3.037254 3.741657 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039427 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691254 22 C 1.769991 6.632853 4.186568 2.862903 2.980108 23 C 1.685351 8.356831 6.605692 4.426671 4.360061 24 C 2.559463 8.495999 6.070922 4.893696 4.867577 25 C 3.989952 9.716623 7.075312 6.352774 6.303236 26 C 4.677054 10.781485 8.429561 7.296398 7.211768 27 C 6.055452 11.955314 9.444492 8.636676 8.544946 28 C 6.760643 12.169645 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476618 10.543412 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994110 6.004486 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121781 7.673495 5.198259 5.086254 38 H 4.387434 10.811849 8.814649 7.138487 7.038169 39 H 6.741423 12.805466 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228085 9.035345 9.006345 41 H 4.959978 9.332161 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879484 17 C 5.175834 4.475797 4.551806 6.587126 13.653604 18 C 5.878885 4.697021 5.042467 6.827819 13.627437 19 C 5.858569 4.228431 4.604944 6.124828 12.875601 20 C 5.189944 3.492864 3.580415 5.033289 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851542 1.340486 8.896646 23 C 8.459941 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291819 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717622 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828937 4.829960 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601588 6.056179 7.743463 14.279686 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707837 38 H 11.132855 10.555505 9.428076 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824002 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971831 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726993 5.827995 24 C 9.022446 7.606582 5.685376 4.788728 5.745948 25 C 10.386094 9.031822 7.004755 6.157928 7.020543 26 C 11.494253 9.999754 8.124576 7.291090 8.226960 27 C 12.760321 11.322595 9.360009 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894572 6.547238 5.672515 6.789787 38 H 11.467282 9.835021 8.168937 7.337272 8.364288 39 H 13.628227 12.107540 10.241305 9.438123 10.353621 40 H 12.455456 11.499239 9.150820 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948173 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258899 2.988590 22 C 4.475054 5.641379 6.060760 5.465133 4.278793 23 C 6.407974 7.592684 8.190924 7.761128 6.643895 24 C 6.518120 7.594723 7.960626 7.363565 6.287377 25 C 7.821826 8.807580 9.052844 8.396681 7.400252 26 C 8.936846 9.957295 10.296942 9.712495 8.709215 27 C 10.162053 11.118629 11.366817 10.739295 9.793533 28 C 10.404175 11.260078 11.336782 10.614728 9.749949 29 C 9.470541 10.263773 10.225158 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763456 12.570720 12.585935 11.845118 11.033471 32 H 4.996511 5.235847 5.486081 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263811 8.453482 9.130956 8.773126 7.671969 38 H 8.977386 10.065932 10.544680 10.049586 9.003881 39 H 11.040468 12.020273 12.329396 11.745682 10.789644 40 H 9.890992 10.587153 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187384 7.333480 6.476628 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283630 6.628011 7.230453 8.675845 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122697 8.858997 9.887608 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407111 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529993 10.881040 11.436649 10.743297 9.373942 34 H 8.925882 10.206594 10.589880 9.770303 8.426570 35 H 11.126012 12.148552 12.065385 10.938643 9.797696 36 H 6.254018 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317055 9.466569 9.573206 8.551181 7.264178 43 H 7.733762 8.983267 9.337805 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215710 3.842615 0.000000 35 H 13.269958 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963523 10.046333 38 H 4.577036 12.501053 9.261610 8.836092 11.402362 39 H 2.671658 14.634844 11.600102 11.016295 13.111415 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879711 8.942912 7.882150 8.945368 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492061 10.401444 8.886599 43 H 3.318042 6.064240 7.698153 9.807358 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682327 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660997272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2461 1694. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000837 0.000000126 0.000000313 2 9 -0.000001364 -0.000001467 0.000000677 3 9 -0.000001237 -0.000000014 -0.000000501 4 8 -0.000000009 -0.000000059 0.000000087 5 1 0.000000035 -0.000000375 0.000000346 6 7 -0.000001015 0.000000125 -0.000000611 7 7 -0.000001305 0.000000196 -0.000000792 8 7 -0.000000811 0.000000292 -0.000000707 9 7 0.000000451 0.000000187 0.000000042 10 7 0.000001925 0.000000571 0.000000366 11 6 -0.000001379 0.000000128 -0.000000710 12 6 -0.000000538 0.000000226 -0.000000453 13 6 -0.000000583 0.000000344 -0.000000590 14 6 -0.000000407 0.000000035 -0.000000202 15 6 -0.000000897 -0.000000539 -0.000000046 16 6 -0.000000866 -0.000000722 0.000000304 17 6 -0.000001333 -0.000001098 0.000000427 18 6 -0.000001770 -0.000001159 0.000000209 19 6 -0.000001785 -0.000000735 -0.000000174 20 6 -0.000001310 -0.000000502 -0.000000260 21 6 -0.000000168 0.000000033 -0.000000183 22 6 0.000000308 0.000000094 0.000000094 23 6 0.000001264 0.000000206 0.000000364 24 6 0.000000940 0.000000234 0.000000245 25 6 0.000001167 0.000000327 0.000000274 26 6 0.000001708 0.000000393 0.000000428 27 6 0.000001887 0.000000477 0.000000495 28 6 0.000001569 0.000000419 0.000000298 29 6 0.000001025 0.000000376 0.000000164 30 6 0.000000846 0.000000270 0.000000105 31 6 0.000001748 0.000000542 0.000000414 32 1 -0.000001787 0.000000029 -0.000000874 33 1 -0.000000176 0.000000282 -0.000000343 34 1 -0.000000612 -0.000000774 0.000000442 35 1 -0.000002058 -0.000001436 0.000000333 36 1 -0.000000465 0.000000097 -0.000000286 37 1 0.000001658 0.000000252 0.000000548 38 1 0.000001968 0.000000410 0.000000565 39 1 0.000002309 0.000000534 0.000000612 40 1 0.000000767 0.000000355 0.000000045 41 1 0.000000426 0.000000231 -0.000000007 42 1 -0.000000798 0.000000456 -0.000000805 43 1 -0.000000167 0.000000630 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000814 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 0.000000018 Search for a local minimum. Step number 161 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.18D-11 DEPred=-1.71D-12 R=-6.90D+00 Trust test=-6.90D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.25511290D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 -0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 -0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 -0.00000 0.00000 -0.00003 -0.00003 0.06445 D82 -3.07664 -0.00000 0.00000 -0.00003 -0.00003 -3.07667 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-3.273400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198795 5.352529 7.722980 2 9 0 -0.353030 7.413144 1.487271 3 9 0 2.966459 10.152437 4.811429 4 8 0 2.742709 5.923939 5.048037 5 1 0 1.796883 5.734398 4.989640 6 7 0 5.148899 6.094990 1.614900 7 7 0 4.904314 8.154316 2.517139 8 7 0 4.749823 7.200367 3.460380 9 7 0 1.889752 7.722704 8.747284 10 7 0 -0.115170 9.158098 15.936214 11 6 0 5.141983 7.441118 1.432334 12 6 0 4.893856 5.982668 2.904669 13 6 0 4.426367 7.547111 4.820144 14 6 0 2.929934 7.315455 5.138503 15 6 0 2.021645 8.094493 4.130973 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432546 8.101821 2.334566 18 6 0 0.407847 9.498252 2.323081 19 6 0 1.253118 10.183136 3.174634 20 6 0 2.054948 9.486342 4.035993 21 6 0 2.579158 7.838788 6.473704 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759250 5.500522 9.343260 24 6 0 1.640893 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061453 6.428830 12.130118 27 6 0 0.705922 6.897849 13.384413 28 6 0 0.550896 8.274390 13.592687 29 6 0 0.755685 9.173225 12.537148 30 6 0 1.110461 8.693792 11.287476 31 6 0 0.183570 8.762089 14.885452 32 1 0 5.323321 7.910860 0.474996 33 1 0 4.805663 5.068017 3.472747 34 1 0 1.178598 6.308523 3.205833 35 1 0 -0.319282 9.997017 1.682672 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599222 4.618041 9.947930 38 1 0 1.181478 5.359938 11.990836 39 1 0 0.549055 6.204888 14.203615 40 1 0 0.635319 10.238401 12.701910 41 1 0 1.270409 9.380674 10.464063 42 1 0 4.681294 8.595168 4.962318 43 1 0 5.015482 6.929224 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045708 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788997 4.439245 4.573700 0.966396 0.000000 6 N 6.823709 5.659068 5.607470 4.195884 4.770211 7 N 6.501586 5.408293 3.607151 4.006565 4.650311 8 N 5.300189 5.475175 3.704111 2.859796 3.634220 9 N 2.600468 7.604846 4.749090 4.200895 4.252279 10 N 9.343126 14.555871 11.586457 11.712372 11.627775 11 C 7.252364 5.495359 4.847931 4.596918 5.172718 12 C 5.556667 5.620062 4.973688 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364492 2.464193 2.521483 16 C 5.019717 2.345564 3.633169 2.789979 2.478389 17 C 6.301844 1.345108 4.093970 4.176475 3.809924 18 C 7.039419 2.371748 3.628544 5.064848 4.817318 19 C 6.701978 3.619359 2.369721 4.885620 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800294 2.875089 2.392890 2.691255 22 C 1.769991 6.632847 4.186568 2.862903 2.980109 23 C 1.685351 8.356818 6.605692 4.426671 4.360060 24 C 2.559463 8.495987 6.070922 4.893696 4.867577 25 C 3.989952 9.716610 7.075311 6.352774 6.303237 26 C 4.677054 10.781458 8.429562 7.296398 7.211763 27 C 6.055453 11.955288 9.444492 8.636676 8.544942 28 C 6.760643 12.169631 9.299059 9.129059 9.056294 29 C 6.313200 11.243972 8.095252 8.401958 8.359097 30 C 5.005410 9.991290 6.892863 7.019040 6.992276 31 C 8.184573 13.476604 10.543410 10.553626 10.473623 32 H 8.297047 5.787347 5.420712 5.614278 6.128193 33 H 4.994115 6.004486 5.570105 2.733115 3.434790 34 H 4.728567 2.553336 4.533217 2.447052 1.973287 35 H 8.024793 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121767 7.673495 5.198258 5.086253 38 H 4.387435 10.811811 8.814652 7.138487 7.038160 39 H 6.741423 12.805431 10.470920 9.418900 9.309983 40 H 7.148842 11.607198 8.228080 9.035345 9.006353 41 H 4.959978 9.332176 5.951846 6.591663 6.598622 42 H 4.929377 6.230373 2.321317 3.301655 4.062582 43 H 3.917992 6.721338 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562554 14.362255 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796213 14.317641 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304213 2.948239 4.633135 12.044124 16 C 4.466332 3.853280 3.562978 5.554143 12.879475 17 C 5.175836 4.475801 4.551808 6.587118 13.653591 18 C 5.878886 4.697025 5.042468 6.827811 13.627422 19 C 5.858569 4.228433 4.604944 6.124822 12.875590 20 C 5.189942 3.492864 3.580414 5.033286 12.100926 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459945 7.970570 6.814784 2.304412 7.769064 24 C 8.869264 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329589 8.367549 2.436251 5.384959 26 C 11.286651 10.495440 9.453238 3.715342 4.829049 27 C 12.605796 11.717630 10.720592 4.856420 3.506366 28 C 13.013793 11.901026 11.020352 5.057156 2.591660 29 C 12.168458 10.892652 10.111034 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829961 31 C 14.417887 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585638 14.010045 34 H 4.282518 4.214524 3.689692 5.763101 13.109406 35 H 6.717992 5.601592 6.056181 7.743454 14.279668 36 H 6.272140 4.752646 4.177035 2.555344 9.723834 37 H 9.177199 8.868232 7.660483 3.341391 7.707840 38 H 11.132870 10.555520 9.428093 4.074917 5.627906 39 H 13.403224 12.623085 11.578192 5.820034 3.487771 40 H 12.667363 11.238207 10.562418 4.851949 3.491562 41 H 10.205199 8.823991 8.118598 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783290 11.989551 43 H 3.978243 3.228777 2.077004 4.574829 11.838746 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341061 3.969520 3.594575 2.565990 1.398191 17 C 4.840387 4.971832 4.736708 3.836324 2.398409 18 C 5.238060 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575144 2.567058 3.605098 23 C 8.819951 7.177302 5.635656 4.726993 5.827990 24 C 9.022449 7.606586 5.685381 4.788729 5.745943 25 C 10.386096 9.031826 7.004759 6.157928 7.020538 26 C 11.494261 9.999764 8.124588 7.291091 8.226951 27 C 12.760328 11.322605 9.360019 8.550769 9.422804 28 C 13.024845 11.762101 9.617989 8.834738 9.577029 29 C 12.064688 10.958501 8.698868 7.932125 8.569135 30 C 10.721295 9.588311 7.357750 6.558975 7.239126 31 C 14.398514 13.170085 10.990356 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487370 3.741660 3.832506 2.795766 2.180895 35 H 6.034956 6.692166 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645532 7.894577 6.547243 5.672515 6.789782 38 H 11.467296 9.835038 8.168957 7.337275 8.364276 39 H 13.628238 12.107554 10.241321 9.438125 10.353610 40 H 12.455447 11.499232 9.150810 8.426980 8.943109 41 H 10.016141 9.045454 6.721298 5.948170 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969516 4.258898 2.988589 22 C 4.475049 5.641373 6.060754 5.465129 4.278791 23 C 6.407965 7.592673 8.190913 7.761120 6.643890 24 C 6.518112 7.594713 7.960615 7.363557 6.287373 25 C 7.821818 8.807568 9.052832 8.396672 7.400247 26 C 8.936829 9.957272 10.296919 9.712479 8.709207 27 C 10.162037 11.118606 11.366795 10.739279 9.793525 28 C 10.404166 11.260065 11.336768 10.614718 9.749943 29 C 9.470540 10.263771 10.225155 9.429953 8.605565 30 C 8.146453 8.998033 9.027802 8.249648 7.355555 31 C 11.763447 12.570707 12.585921 11.845107 11.033465 32 H 4.996514 5.235851 5.486084 5.386821 5.083808 33 H 4.296608 5.442754 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682865 37 H 7.263801 8.453470 9.130945 8.773118 7.671964 38 H 8.977363 10.065901 10.544650 10.049567 9.003871 39 H 11.040447 12.020244 12.329367 11.745663 10.789634 40 H 9.890996 10.587158 10.407673 9.547446 8.813573 41 H 7.487256 8.272013 8.187394 7.333485 6.476631 42 H 4.065054 5.019993 5.103282 4.179695 2.924032 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856898 10.014254 11.358261 33 H 4.651907 5.283632 6.628017 7.230457 8.675849 34 H 3.870693 4.582669 6.217558 6.558841 7.926750 35 H 6.001075 7.048095 9.122685 8.858984 9.887593 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624226 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108013 5.916502 7.110858 43 H 2.776043 3.502014 5.234160 5.407119 6.721370 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747713 13.963596 12.959644 11.630602 33 H 9.530005 10.881051 11.436653 10.743296 9.373939 34 H 8.925865 10.206578 10.589871 9.770302 8.426571 35 H 11.125985 12.148524 12.065368 10.938639 9.797695 36 H 6.254019 7.325306 7.312778 6.220067 4.921219 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317068 9.466581 9.573210 8.551175 7.264171 43 H 7.733781 8.983285 9.337811 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855339 4.163681 0.000000 34 H 11.975958 5.215715 3.842616 0.000000 35 H 13.269940 6.135918 7.332426 4.262470 0.000000 36 H 8.629825 6.780743 5.429461 4.509844 5.818836 37 H 6.599721 10.698040 7.239595 6.963514 10.046319 38 H 4.577035 12.501066 9.261629 8.836068 11.402326 39 H 2.671658 14.634854 11.600117 11.016274 13.111380 40 H 2.674216 13.300085 11.371108 10.291481 11.063144 41 H 4.594840 10.879702 8.942903 7.882160 8.945380 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712068 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213230 0.000000 39 H 8.327083 4.661737 2.451590 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801790 4.301775 4.958853 2.479314 42 H 2.671489 7.083292 8.492084 10.401462 8.886586 43 H 3.318041 6.064250 7.698183 9.807383 9.053696 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682310 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662827414 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000027 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3250 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 3 cycles NFock= 3 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 0.000000909 0.000000109 0.000000180 2 9 -0.000001376 -0.000001449 0.000000719 3 9 -0.000001367 -0.000000138 -0.000000653 4 8 0.000000015 -0.000000126 0.000000051 5 1 0.000000003 -0.000000357 0.000000361 6 7 -0.000000897 0.000000193 -0.000000514 7 7 -0.000001332 0.000000228 -0.000000838 8 7 -0.000000774 0.000000246 -0.000000498 9 7 0.000000440 0.000000272 0.000000053 10 7 0.000001907 0.000000599 0.000000438 11 6 -0.000001416 0.000000031 -0.000000833 12 6 -0.000000649 0.000000217 -0.000000620 13 6 -0.000000507 0.000000400 -0.000000590 14 6 -0.000000329 -0.000000125 -0.000000178 15 6 -0.000000860 -0.000000157 -0.000000026 16 6 -0.000000981 -0.000000923 0.000000241 17 6 -0.000001380 -0.000001066 0.000000291 18 6 -0.000001605 -0.000000814 0.000000322 19 6 -0.000001682 -0.000001455 -0.000000056 20 6 -0.000001393 -0.000000030 -0.000000294 21 6 -0.000000179 0.000000122 -0.000000153 22 6 0.000000314 0.000000072 0.000000016 23 6 0.000001193 0.000000212 0.000000514 24 6 0.000000958 0.000000152 0.000000307 25 6 0.000001169 0.000000309 0.000000285 26 6 0.000001701 0.000000397 0.000000499 27 6 0.000001911 0.000000515 0.000000481 28 6 0.000001537 0.000000500 0.000000408 29 6 0.000001005 0.000000317 0.000000194 30 6 0.000000809 0.000000338 0.000000162 31 6 0.000001810 0.000000445 0.000000163 32 1 -0.000001784 0.000000030 -0.000000857 33 1 -0.000000182 0.000000303 -0.000000350 34 1 -0.000000594 -0.000000823 0.000000427 35 1 -0.000002062 -0.000001466 0.000000332 36 1 -0.000000465 0.000000113 -0.000000298 37 1 0.000001641 0.000000218 0.000000586 38 1 0.000002009 0.000000397 0.000000557 39 1 0.000002343 0.000000531 0.000000610 40 1 0.000000739 0.000000342 0.000000023 41 1 0.000000397 0.000000232 -0.000000031 42 1 -0.000000808 0.000000478 -0.000000787 43 1 -0.000000189 0.000000613 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000061 Search for a local minimum. Step number 162 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 3.96D-11 DEPred=-3.27D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-4.49497423D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005257 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D4 3.13547 0.00000 0.00000 -0.00001 -0.00001 3.13547 D5 -2.86642 0.00000 0.00000 -0.00001 -0.00001 -2.86643 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00001 -0.00001 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00001 0.00001 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00061 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00001 0.00001 -3.03484 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95769 D48 1.19520 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22751 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05920 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 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0.06453 D82 -3.07667 0.00000 0.00000 0.00008 0.00008 -3.07659 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00236 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.260993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198773 5.352531 7.722977 2 9 0 -0.353010 7.413185 1.487236 3 9 0 2.966472 10.152439 4.811434 4 8 0 2.742675 5.923942 5.048031 5 1 0 1.796847 5.734412 4.989637 6 7 0 5.148897 6.094966 1.614914 7 7 0 4.904323 8.154294 2.517150 8 7 0 4.749816 7.200347 3.460391 9 7 0 1.889741 7.722706 8.747284 10 7 0 -0.115154 9.158088 15.936225 11 6 0 5.141993 7.441094 1.432347 12 6 0 4.893841 5.982646 2.904681 13 6 0 4.426354 7.547094 4.820152 14 6 0 2.929916 7.315456 5.138501 15 6 0 2.021644 8.094506 4.130965 16 6 0 1.198408 7.391241 3.246296 17 6 0 0.432565 8.101853 2.334540 18 6 0 0.407881 9.498285 2.323056 19 6 0 1.253149 10.183156 3.174621 20 6 0 2.054962 9.486354 4.035988 21 6 0 2.579139 7.838790 6.473702 22 6 0 2.214441 7.117886 7.595909 23 6 0 1.759237 5.500523 9.343259 24 6 0 1.640886 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067501 26 6 0 1.061545 6.428833 12.130143 27 6 0 0.706018 6.897850 13.384440 28 6 0 0.550904 8.274385 13.592694 29 6 0 0.755603 9.173215 12.537134 30 6 0 1.110376 8.693785 11.287460 31 6 0 0.183583 8.762080 14.885461 32 1 0 5.323342 7.910833 0.475010 33 1 0 4.805636 5.067996 3.472759 34 1 0 1.178591 6.308546 3.205812 35 1 0 -0.319234 9.997059 1.682639 36 1 0 2.596123 8.916410 6.601153 37 1 0 1.599203 4.618044 9.947930 38 1 0 1.181645 5.359948 11.990877 39 1 0 0.549224 6.204892 14.203659 40 1 0 0.635169 10.238386 12.701882 41 1 0 1.270254 9.380664 10.464031 42 1 0 4.681292 8.595148 4.962330 43 1 0 5.015457 6.929199 5.502414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045733 0.000000 3 F 5.666177 5.438085 0.000000 4 O 2.788849 4.947764 4.241021 0.000000 5 H 2.789000 4.439254 4.573701 0.966396 0.000000 6 N 6.823699 5.659062 5.607478 4.195884 4.770220 7 N 6.501577 5.408282 3.607158 4.006563 4.650315 8 N 5.300178 5.475169 3.704117 2.859795 3.634224 9 N 2.600469 7.604869 4.749091 4.200896 4.252276 10 N 9.343124 14.555911 11.586463 11.712372 11.627772 11 C 7.252355 5.495348 4.847939 4.596917 5.172724 12 C 5.556655 5.620057 4.973694 3.037254 3.741662 13 C 4.266687 5.828258 2.986495 2.349751 3.198258 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522428 3.618354 2.364493 2.464193 2.521487 16 C 5.019735 2.345564 3.633170 2.789978 2.478397 17 C 6.301866 1.345108 4.093970 4.176474 3.809932 18 C 7.039440 2.371748 3.628544 5.064847 4.817325 19 C 6.701991 3.619358 2.369721 4.885618 4.835413 20 C 5.541035 4.073389 1.369611 3.766691 3.879838 21 C 2.808353 5.800300 2.875089 2.392891 2.691251 22 C 1.769992 6.632864 4.186569 2.862903 2.980106 23 C 1.685352 8.356852 6.605693 4.426672 4.360062 24 C 2.559463 8.496019 6.070924 4.893696 4.867576 25 C 3.989952 9.716645 7.075314 6.352774 6.303236 26 C 4.677054 10.781530 8.429561 7.296399 7.211776 27 C 6.055452 11.955358 9.444492 8.636677 8.544952 28 C 6.760642 12.169669 9.299064 9.129059 9.056292 29 C 6.313199 11.243975 8.095262 8.401958 8.359082 30 C 5.005410 9.991288 6.892872 7.019039 6.992260 31 C 8.184571 13.476643 10.543415 10.553626 10.473621 32 H 8.297039 5.787333 5.420720 5.614276 6.128200 33 H 4.994101 6.004485 5.570111 2.733117 3.434798 34 H 4.728585 2.553338 4.533217 2.447049 1.973298 35 H 8.024816 2.591471 4.539754 6.106671 5.795187 36 H 3.757341 6.091733 2.206359 3.374690 3.655262 37 H 2.418547 9.121803 7.673497 5.198260 5.086256 38 H 4.387434 10.811911 8.814646 7.138488 7.038185 39 H 6.741423 12.805523 10.470917 9.418901 9.310001 40 H 7.148842 11.607176 8.228094 9.035344 9.006331 41 H 4.959978 9.332138 5.951860 6.591662 6.598593 42 H 4.929365 6.230370 2.321322 3.301655 4.062583 43 H 3.917970 6.721335 3.881375 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934590 6.033583 0.000000 10 N 15.562548 14.362253 13.533186 7.600052 0.000000 11 C 1.358469 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346237 6.796208 14.317632 13 C 3.592256 2.429190 1.440074 4.678420 12.115596 14 C 4.339256 3.387243 2.478173 3.777715 11.369194 15 C 4.484237 3.304210 2.948239 4.633146 12.044139 16 C 4.466329 3.853272 3.562973 5.554159 12.879499 17 C 5.175832 4.475792 4.551803 6.587139 13.653625 18 C 5.878884 4.697017 5.042465 6.827832 13.627460 19 C 5.858569 4.228429 4.604943 6.124838 12.875619 20 C 5.189947 3.492865 3.580416 5.033296 12.100942 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839811 4.851539 1.340486 8.896646 23 C 8.459934 7.970560 6.814771 2.304412 7.769062 24 C 8.869256 8.021121 7.003896 1.338563 6.855551 25 C 10.291814 9.329584 8.367540 2.436251 5.384958 26 C 11.286628 10.495418 9.453210 3.715340 4.829049 27 C 12.605774 11.717611 10.720567 4.856419 3.506366 28 C 13.013786 11.901023 11.020344 5.057156 2.591660 29 C 12.168465 10.892665 10.111044 4.213456 3.508884 30 C 10.799151 9.570967 8.760074 2.828939 4.829960 31 C 14.417881 13.252543 12.402489 6.455114 1.161968 32 H 2.151089 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585632 14.010032 34 H 4.282511 4.214513 3.689684 5.763115 13.109427 35 H 6.717989 5.601584 6.056177 7.743478 14.279713 36 H 6.272144 4.752650 4.177039 2.555345 9.723837 37 H 9.177188 8.868222 7.660471 3.341391 7.707834 38 H 11.132832 10.555481 9.428048 4.074913 5.627907 39 H 13.403193 12.623056 11.578157 5.820032 3.487771 40 H 12.667381 11.238232 10.562441 4.851952 3.491562 41 H 10.205222 8.824021 8.118627 2.465726 5.649231 42 H 4.204136 2.494593 2.050850 4.783283 11.989544 43 H 3.978242 3.228778 2.077004 4.574816 11.838730 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547362 0.000000 15 C 4.176848 3.770045 2.560717 1.564291 0.000000 16 C 4.341054 3.969517 3.594572 2.565990 1.398191 17 C 4.840378 4.971829 4.736705 3.836324 2.398410 18 C 5.238054 5.729035 5.117691 4.364875 2.800600 19 C 5.067300 5.565231 4.441377 3.859026 2.422321 20 C 4.526786 4.649200 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421695 22 C 6.831142 5.520468 3.575137 2.567058 3.605107 23 C 8.819942 7.177289 5.635643 4.726993 5.828003 24 C 9.022442 7.606575 5.685369 4.788729 5.745956 25 C 10.386090 9.031815 7.004748 6.157928 7.020551 26 C 11.494241 9.999737 8.124557 7.291088 8.226975 27 C 12.760310 11.322580 9.359992 8.550767 9.422827 28 C 13.024842 11.762091 9.617981 8.834739 9.577043 29 C 12.064698 10.958508 8.698879 7.932129 8.569140 30 C 10.721307 9.588319 7.357763 6.558979 7.239128 31 C 14.398511 13.170075 10.990348 10.229286 10.930843 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368100 4.164565 34 H 4.487359 3.741654 3.832501 2.795764 2.180895 35 H 6.034949 6.692164 6.194104 5.448941 3.885063 36 H 5.947652 5.248846 2.897712 2.194042 2.665967 37 H 9.645523 7.894563 6.547230 5.672516 6.789796 38 H 11.467260 9.834994 8.168907 7.337269 8.364306 39 H 13.628211 12.107518 10.241282 9.438121 10.353639 40 H 12.455469 11.499250 9.150836 8.426987 8.943106 41 H 10.016166 9.045478 6.721332 5.948178 6.505883 42 H 3.742307 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793371 2.389753 1.381553 0.000000 20 C 2.397248 2.728359 2.376375 1.367622 0.000000 21 C 3.538766 4.670080 4.969522 4.258901 2.988592 22 C 4.475062 5.641389 6.060770 5.465140 4.278798 23 C 6.407988 7.592702 8.190941 7.761139 6.643902 24 C 6.518133 7.594741 7.960643 7.363577 6.287385 25 C 7.821841 8.807599 9.052864 8.396696 7.400261 26 C 8.936874 9.957332 10.296979 9.712520 8.709229 27 C 10.162079 11.118665 11.366854 10.739321 9.793547 28 C 10.404190 11.260098 11.336804 10.614745 9.749959 29 C 9.470543 10.263776 10.225163 9.429962 8.605572 30 C 8.146453 8.998033 9.027805 8.249653 7.355560 31 C 11.763471 12.570741 12.585958 11.845135 11.033481 32 H 4.996506 5.235842 5.486076 5.386819 5.083811 33 H 4.296608 5.442754 6.347403 6.234894 5.235009 34 H 1.083633 2.128760 3.398189 3.875453 3.399366 35 H 3.396843 2.140557 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840361 3.892216 2.682864 37 H 7.263825 8.453501 9.130975 8.773138 7.671976 38 H 8.977423 10.065983 10.544728 10.049618 9.003897 39 H 11.040502 12.020319 12.329442 11.745714 10.789661 40 H 9.890985 10.587143 10.407662 9.547442 8.813574 41 H 7.487233 8.271983 8.187368 7.333470 6.476625 42 H 4.065051 5.019990 5.103280 4.179693 2.924032 43 H 4.457961 5.693281 6.159406 5.491978 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382771 0.000000 23 C 3.791318 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415088 6.329793 5.216519 4.263923 2.793300 29 C 6.470795 5.546918 4.969586 3.755921 2.420971 30 C 5.104953 4.162928 3.794451 2.477544 1.401569 31 C 8.794820 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856890 10.014248 11.358257 33 H 4.651907 5.283626 6.628001 7.230445 8.675837 34 H 3.870696 4.582681 6.217581 6.558862 7.926772 35 H 6.001081 7.048113 9.122718 8.859017 9.887631 36 H 1.085264 2.090433 4.459576 3.869392 4.926442 37 H 4.837741 3.487081 1.081669 2.237860 2.942132 38 H 6.207807 4.844869 2.713531 2.746424 2.166888 39 H 8.157354 6.875237 5.058039 4.652630 3.404389 40 H 6.951784 6.188908 5.915338 4.624227 3.405289 41 H 4.473620 3.773298 4.068258 2.667122 2.148737 42 H 2.697290 3.899153 6.107999 5.916490 7.110847 43 H 2.776041 3.502001 5.234136 5.407098 6.721350 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715728 2.449767 1.429692 2.451710 3.716076 32 H 12.498055 13.747698 13.963594 12.959656 11.630613 33 H 9.529974 10.881023 11.436641 10.743300 9.373945 34 H 8.925910 10.206620 10.589893 9.770303 8.426569 35 H 11.126056 12.148596 12.065411 10.938649 9.797698 36 H 6.254015 7.325303 7.312781 6.220075 4.921228 37 H 2.886190 4.219586 5.268023 5.307092 4.317981 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317033 9.466550 9.573201 8.551190 7.264189 43 H 7.733730 8.983239 9.337793 8.524626 7.199318 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855326 4.163681 0.000000 34 H 11.975980 5.215703 3.842613 0.000000 35 H 13.269985 6.135909 7.332426 4.262471 0.000000 36 H 8.629828 6.780747 5.429465 4.509844 5.818839 37 H 6.599715 10.698032 7.239579 6.963538 10.046354 38 H 4.577036 12.501034 9.261581 8.836131 11.402420 39 H 2.671658 14.634830 11.600078 11.016329 13.111472 40 H 2.674216 13.300107 11.371123 10.291467 11.063129 41 H 4.594840 10.879727 8.942925 7.882135 8.945348 42 H 10.896137 4.584381 3.830807 4.536829 6.142230 43 H 10.712051 5.131587 2.761811 4.514547 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538116 0.000000 38 H 6.610469 2.213235 0.000000 39 H 8.327078 4.661736 2.451591 0.000000 40 H 6.543077 6.332603 4.960174 4.304857 0.000000 41 H 4.110387 4.801783 4.301775 4.958854 2.479314 42 H 2.671494 7.083279 8.492027 10.401417 8.886620 43 H 3.318044 6.064227 7.698104 9.807320 9.053727 41 42 43 41 H 0.000000 42 H 6.520807 0.000000 43 H 6.682355 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5657674976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000070 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2898 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 0.000000770 0.000000183 0.000000418 2 9 -0.000001372 -0.000001508 0.000000619 3 9 -0.000001225 -0.000000009 -0.000000449 4 8 -0.000000046 -0.000000008 0.000000119 5 1 0.000000090 -0.000000362 0.000000338 6 7 -0.000001146 0.000000071 -0.000000680 7 7 -0.000001272 0.000000235 -0.000000753 8 7 -0.000000867 0.000000254 -0.000000887 9 7 0.000000445 0.000000123 0.000000047 10 7 0.000001920 0.000000570 0.000000371 11 6 -0.000001330 0.000000174 -0.000000639 12 6 -0.000000413 0.000000242 -0.000000299 13 6 -0.000000625 0.000000317 -0.000000555 14 6 -0.000000508 0.000000031 -0.000000181 15 6 -0.000000858 -0.000000685 0.000000005 16 6 -0.000000811 -0.000000642 0.000000303 17 6 -0.000001322 -0.000001145 0.000000511 18 6 -0.000001891 -0.000001369 0.000000124 19 6 -0.000001752 -0.000000264 -0.000000134 20 6 -0.000001216 -0.000000708 -0.000000262 21 6 -0.000000170 0.000000007 -0.000000148 22 6 0.000000329 0.000000059 0.000000112 23 6 0.000001326 0.000000216 0.000000218 24 6 0.000000928 0.000000313 0.000000211 25 6 0.000001173 0.000000335 0.000000243 26 6 0.000001724 0.000000372 0.000000381 27 6 0.000001872 0.000000499 0.000000523 28 6 0.000001570 0.000000395 0.000000284 29 6 0.000001018 0.000000399 0.000000190 30 6 0.000000862 0.000000238 0.000000075 31 6 0.000001755 0.000000551 0.000000429 32 1 -0.000001789 0.000000037 -0.000000893 33 1 -0.000000171 0.000000291 -0.000000346 34 1 -0.000000632 -0.000000756 0.000000453 35 1 -0.000002087 -0.000001409 0.000000303 36 1 -0.000000466 0.000000065 -0.000000286 37 1 0.000001674 0.000000272 0.000000522 38 1 0.000001947 0.000000425 0.000000570 39 1 0.000002301 0.000000533 0.000000597 40 1 0.000000782 0.000000341 0.000000039 41 1 0.000000436 0.000000228 0.000000005 42 1 -0.000000798 0.000000439 -0.000000826 43 1 -0.000000155 0.000000651 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002301 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000056 Search for a local minimum. Step number 163 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -4.09D-12 DEPred=-2.26D-11 R= 1.81D-01 Trust test= 1.81D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.02532979D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004607 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 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2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00001 0.00001 3.13547 D5 -2.86643 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 0.00000 0.00000 0.00001 0.00001 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33312 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31164 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85622 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 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0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03484 -0.00000 0.00000 -0.00001 -0.00001 -3.03485 D47 -1.95769 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22751 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05920 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 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0.05416 D81 0.06453 -0.00000 0.00000 -0.00007 -0.00007 0.06446 D82 -3.07659 -0.00000 0.00000 -0.00007 -0.00007 -3.07666 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00001 -0.00001 0.00755 D85 0.00236 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00001 0.00001 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-1.802223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198791 5.352530 7.722979 2 9 0 -0.353027 7.413148 1.487267 3 9 0 2.966461 10.152437 4.811430 4 8 0 2.742705 5.923939 5.048037 5 1 0 1.796880 5.734400 4.989639 6 7 0 5.148897 6.094987 1.614901 7 7 0 4.904316 8.154314 2.517141 8 7 0 4.749822 7.200365 3.460381 9 7 0 1.889751 7.722705 8.747284 10 7 0 -0.115167 9.158097 15.936215 11 6 0 5.141984 7.441116 1.432336 12 6 0 4.893853 5.982665 2.904671 13 6 0 4.426366 7.547109 4.820145 14 6 0 2.929932 7.315455 5.138504 15 6 0 2.021645 8.094495 4.130973 16 6 0 1.198407 7.391221 3.246313 17 6 0 0.432549 8.101824 2.334563 18 6 0 0.407851 9.498256 2.323078 19 6 0 1.253121 10.183138 3.174633 20 6 0 2.054950 9.486343 4.035992 21 6 0 2.579156 7.838788 6.473704 22 6 0 2.214457 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061464 6.428830 12.130121 27 6 0 0.705934 6.897849 13.384417 28 6 0 0.550897 8.274390 13.592688 29 6 0 0.755674 9.173224 12.537146 30 6 0 1.110450 8.693791 11.287474 31 6 0 0.183572 8.762088 14.885453 32 1 0 5.323323 7.910857 0.474998 33 1 0 4.805658 5.068015 3.472749 34 1 0 1.178598 6.308525 3.205830 35 1 0 -0.319276 9.997021 1.682668 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947929 38 1 0 1.181499 5.359939 11.990841 39 1 0 0.549077 6.204888 14.203621 40 1 0 0.635300 10.238400 12.701907 41 1 0 1.270389 9.380673 10.464059 42 1 0 4.681293 8.595166 4.962319 43 1 0 5.015480 6.929221 5.502403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788847 4.947765 4.241019 0.000000 5 H 2.788998 4.439245 4.573700 0.966396 0.000000 6 N 6.823708 5.659064 5.607471 4.195884 4.770210 7 N 6.501586 5.408292 3.607152 4.006566 4.650311 8 N 5.300188 5.475174 3.704111 2.859796 3.634220 9 N 2.600468 7.604849 4.749089 4.200895 4.252279 10 N 9.343125 14.555877 11.586457 11.712372 11.627776 11 C 7.252363 5.495356 4.847932 4.596918 5.172717 12 C 5.556665 5.620059 4.973688 3.037253 3.741654 13 C 4.266698 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364492 2.464193 2.521482 16 C 5.019718 2.345564 3.633169 2.789979 2.478389 17 C 6.301845 1.345108 4.093970 4.176475 3.809924 18 C 7.039420 2.371748 3.628544 5.064848 4.817318 19 C 6.701979 3.619359 2.369721 4.885619 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691256 22 C 1.769991 6.632849 4.186568 2.862903 2.980110 23 C 1.685351 8.356821 6.605691 4.426670 4.360060 24 C 2.559463 8.495991 6.070922 4.893695 4.867577 25 C 3.989952 9.716614 7.075311 6.352773 6.303237 26 C 4.677054 10.781467 8.429562 7.296397 7.211766 27 C 6.055453 11.955296 9.444492 8.636676 8.544944 28 C 6.760643 12.169636 9.299059 9.129058 9.056295 29 C 6.313199 11.243972 8.095253 8.401958 8.359096 30 C 5.005410 9.991290 6.892864 7.019039 6.992275 31 C 8.184572 13.476609 10.543410 10.553626 10.473624 32 H 8.297046 5.787344 5.420713 5.614278 6.128193 33 H 4.994113 6.004483 5.570104 2.733114 3.434789 34 H 4.728568 2.553336 4.533217 2.447052 1.973288 35 H 8.024794 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091733 2.206359 3.374690 3.655267 37 H 2.418546 9.121770 7.673494 5.198257 5.086253 38 H 4.387435 10.811823 8.814651 7.138487 7.038164 39 H 6.741423 12.805442 10.470919 9.418899 9.309986 40 H 7.148842 11.607196 8.228081 9.035345 9.006351 41 H 4.959978 9.332172 5.951848 6.591663 6.598619 42 H 4.929376 6.230372 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934593 6.033588 0.000000 10 N 15.562553 14.362255 13.533191 7.600051 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592255 2.429190 1.440074 4.678426 12.115602 14 C 4.339254 3.387244 2.478173 3.777714 11.369192 15 C 4.484234 3.304213 2.948239 4.633137 12.044126 16 C 4.466329 3.853280 3.562977 5.554145 12.879478 17 C 5.175833 4.475801 4.551807 6.587121 13.653595 18 C 5.878884 4.697025 5.042467 6.827813 13.627427 19 C 5.858567 4.228433 4.604944 6.124824 12.875593 20 C 5.189941 3.492864 3.580414 5.033287 12.100928 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459943 7.970569 6.814782 2.304412 7.769064 24 C 8.869263 8.021127 7.003905 1.338563 6.855551 25 C 10.291820 9.329589 8.367548 2.436251 5.384959 26 C 11.286648 10.495437 9.453235 3.715341 4.829049 27 C 12.605793 11.717628 10.720589 4.856419 3.506366 28 C 13.013792 11.901026 11.020351 5.057156 2.591660 29 C 12.168458 10.892654 10.111036 4.213453 3.508884 30 C 10.799143 9.570956 8.760064 2.828937 4.829960 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010043 34 H 4.282515 4.214524 3.689691 5.763102 13.109408 35 H 6.717990 5.601592 6.056180 7.743456 14.279673 36 H 6.272139 4.752647 4.177035 2.555344 9.723834 37 H 9.177197 8.868231 7.660482 3.341391 7.707839 38 H 11.132865 10.555515 9.428088 4.074917 5.627906 39 H 13.403220 12.623082 11.578188 5.820033 3.487771 40 H 12.667364 11.238210 10.562421 4.851949 3.491562 41 H 10.205202 8.823995 8.118602 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989550 43 H 3.978243 3.228777 2.077004 4.574828 11.838744 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317944 3.259344 1.547362 0.000000 15 C 4.176848 3.770042 2.560717 1.564291 0.000000 16 C 4.341060 3.969518 3.594574 2.565990 1.398191 17 C 4.840385 4.971830 4.736707 3.836324 2.398409 18 C 5.238059 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859026 2.422322 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575143 2.567058 3.605099 23 C 8.819950 7.177300 5.635655 4.726992 5.827991 24 C 9.022448 7.606584 5.685379 4.788728 5.745945 25 C 10.386095 9.031824 7.004758 6.157928 7.020539 26 C 11.494259 9.999761 8.124584 7.291090 8.226954 27 C 12.760326 11.322601 9.360016 8.550769 9.422807 28 C 13.024845 11.762099 9.617988 8.834738 9.577031 29 C 12.064689 10.958502 8.698869 7.932125 8.569136 30 C 10.721297 9.588312 7.357752 6.558975 7.239126 31 C 14.398513 13.170083 10.990355 10.229285 10.930830 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164561 34 H 4.487368 3.741658 3.832506 2.795766 2.180895 35 H 6.034955 6.692164 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894575 6.547242 5.672514 6.789783 38 H 11.467291 9.835032 8.168951 7.337274 8.364280 39 H 13.628235 12.107549 10.241316 9.438124 10.353614 40 H 12.455450 11.499234 9.150814 8.426981 8.943109 41 H 10.016144 9.045457 6.721302 5.948171 6.505891 42 H 3.742306 3.332305 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969516 4.258898 2.988589 22 C 4.475050 5.641375 6.060755 5.465129 4.278791 23 C 6.407967 7.592676 8.190915 7.761121 6.643891 24 C 6.518114 7.594716 7.960617 7.363559 6.287374 25 C 7.821820 8.807572 9.052835 8.396674 7.400249 26 C 8.936834 9.957279 10.296926 9.712483 8.709209 27 C 10.162042 11.118613 11.366802 10.739284 9.793527 28 C 10.404169 11.260069 11.336772 10.614721 9.749945 29 C 9.470540 10.263772 10.225156 9.429954 8.605566 30 C 8.146453 8.998032 9.027801 8.249648 7.355556 31 C 11.763450 12.570711 12.585925 11.845110 11.033467 32 H 4.996513 5.235850 5.486083 5.386821 5.083808 33 H 4.296606 5.442752 6.347400 6.234892 5.235004 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263803 8.453473 9.130947 8.773119 7.671965 38 H 8.977370 10.065911 10.544659 10.049572 9.003874 39 H 11.040454 12.020253 12.329376 11.745668 10.789637 40 H 9.890995 10.587156 10.407672 9.547445 8.813573 41 H 7.487253 8.272009 8.187390 7.333483 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651906 5.283630 6.628014 7.230455 8.675847 34 H 3.870693 4.582671 6.217560 6.558843 7.926753 35 H 6.001075 7.048097 9.122687 8.858987 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188905 5.915340 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776043 3.502013 5.234158 5.407117 6.721368 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498070 13.747711 13.963596 12.959645 11.630603 33 H 9.530001 10.881047 11.436651 10.743296 9.373939 34 H 8.925870 10.206583 10.589874 9.770302 8.426571 35 H 11.125993 12.148532 12.065373 10.938640 9.797694 36 H 6.254018 7.325305 7.312779 6.220068 4.921220 37 H 2.886191 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317064 9.466577 9.573209 8.551177 7.264174 43 H 7.733775 8.983279 9.337809 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975961 5.215713 3.842614 0.000000 35 H 13.269945 6.135917 7.332424 4.262470 0.000000 36 H 8.629825 6.780743 5.429461 4.509845 5.818837 37 H 6.599721 10.698038 7.239592 6.963516 10.046322 38 H 4.577035 12.501062 9.261622 8.836076 11.402337 39 H 2.671658 14.634851 11.600111 11.016280 13.111391 40 H 2.674216 13.300087 11.371109 10.291479 11.063141 41 H 4.594839 10.879705 8.942906 7.882157 8.945375 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712066 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610477 2.213231 0.000000 39 H 8.327082 4.661737 2.451590 0.000000 40 H 6.543066 6.332610 4.960174 4.304857 0.000000 41 H 4.110374 4.801789 4.301775 4.958853 2.479314 42 H 2.671490 7.083291 8.492077 10.401456 8.886590 43 H 3.318041 6.064248 7.698174 9.807375 9.053700 41 42 43 41 H 0.000000 42 H 6.520769 0.000000 43 H 6.682316 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663267811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000060 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2028 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000916 0.000000099 0.000000289 2 9 -0.000001407 -0.000001461 0.000000704 3 9 -0.000001318 -0.000000058 -0.000000629 4 8 -0.000000005 -0.000000143 0.000000044 5 1 0.000000001 -0.000000377 0.000000356 6 7 -0.000000773 0.000000148 -0.000000535 7 7 -0.000001369 0.000000087 -0.000000794 8 7 -0.000000717 0.000000297 -0.000000434 9 7 0.000000441 0.000000107 0.000000075 10 7 0.000001929 0.000000576 0.000000378 11 6 -0.000001465 0.000000107 -0.000000878 12 6 -0.000000782 0.000000285 -0.000000592 13 6 -0.000000427 0.000000402 -0.000000603 14 6 -0.000000315 -0.000000064 -0.000000098 15 6 -0.000000860 -0.000000285 -0.000000031 16 6 -0.000000963 -0.000000851 0.000000274 17 6 -0.000001370 -0.000001186 0.000000314 18 6 -0.000001768 -0.000001172 0.000000130 19 6 -0.000001661 -0.000000626 -0.000000058 20 6 -0.000001320 -0.000000450 -0.000000141 21 6 -0.000000237 0.000000095 -0.000000051 22 6 0.000000322 0.000000188 -0.000000057 23 6 0.000001179 0.000000232 0.000000464 24 6 0.000001000 0.000000238 0.000000191 25 6 0.000001175 0.000000266 0.000000286 26 6 0.000001699 0.000000419 0.000000500 27 6 0.000001935 0.000000431 0.000000424 28 6 0.000001555 0.000000490 0.000000354 29 6 0.000001030 0.000000327 0.000000111 30 6 0.000000802 0.000000349 0.000000172 31 6 0.000001751 0.000000510 0.000000342 32 1 -0.000001776 0.000000025 -0.000000879 33 1 -0.000000181 0.000000292 -0.000000366 34 1 -0.000000585 -0.000000811 0.000000413 35 1 -0.000002074 -0.000001407 0.000000315 36 1 -0.000000456 0.000000038 -0.000000313 37 1 0.000001646 0.000000273 0.000000562 38 1 0.000001993 0.000000414 0.000000557 39 1 0.000002321 0.000000529 0.000000625 40 1 0.000000748 0.000000360 0.000000040 41 1 0.000000410 0.000000221 -0.000000012 42 1 -0.000000807 0.000000459 -0.000000780 43 1 -0.000000213 0.000000628 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000816 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 0.000000033 Search for a local minimum. Step number 164 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -3.37D-11 DEPred=-1.80D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.53086003D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002878 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00001 -0.00001 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 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-0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.006805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198780 5.352531 7.722978 2 9 0 -0.353016 7.413171 1.487247 3 9 0 2.966467 10.152438 4.811433 4 8 0 2.742686 5.923941 5.048033 5 1 0 1.796859 5.734407 4.989637 6 7 0 5.148897 6.094974 1.614909 7 7 0 4.904320 8.154302 2.517147 8 7 0 4.749818 7.200354 3.460388 9 7 0 1.889744 7.722706 8.747284 10 7 0 -0.115159 9.158091 15.936221 11 6 0 5.141990 7.441102 1.432343 12 6 0 4.893846 5.982653 2.904677 13 6 0 4.426358 7.547100 4.820150 14 6 0 2.929922 7.315456 5.138502 15 6 0 2.021644 8.094502 4.130968 16 6 0 1.198408 7.391234 3.246302 17 6 0 0.432559 8.101842 2.334548 18 6 0 0.407870 9.498274 2.323064 19 6 0 1.253139 10.183150 3.174625 20 6 0 2.054957 9.486350 4.035990 21 6 0 2.579145 7.838789 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759241 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061514 6.428832 12.130135 27 6 0 0.705987 6.897850 13.384431 28 6 0 0.550902 8.274386 13.592692 29 6 0 0.755630 9.173218 12.537139 30 6 0 1.110404 8.693787 11.287465 31 6 0 0.183579 8.762083 14.885459 32 1 0 5.323335 7.910842 0.475006 33 1 0 4.805644 5.068003 3.472755 34 1 0 1.178594 6.308538 3.205818 35 1 0 -0.319249 9.997044 1.682649 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599209 4.618043 9.947930 38 1 0 1.181590 5.359944 11.990863 39 1 0 0.549169 6.204891 14.203645 40 1 0 0.635218 10.238391 12.701892 41 1 0 1.270305 9.380668 10.464041 42 1 0 4.681292 8.595155 4.962326 43 1 0 5.015466 6.929207 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045725 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439251 4.573700 0.966396 0.000000 6 N 6.823703 5.659063 5.607476 4.195884 4.770216 7 N 6.501580 5.408286 3.607156 4.006564 4.650313 8 N 5.300181 5.475171 3.704115 2.859795 3.634222 9 N 2.600468 7.604862 4.749090 4.200895 4.252278 10 N 9.343124 14.555898 11.586460 11.712372 11.627774 11 C 7.252358 5.495351 4.847937 4.596917 5.172721 12 C 5.556658 5.620058 4.973692 3.037253 3.741659 13 C 4.266691 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464193 2.521485 16 C 5.019729 2.345564 3.633169 2.789978 2.478394 17 C 6.301858 1.345108 4.093970 4.176474 3.809929 18 C 7.039433 2.371748 3.628544 5.064847 4.817322 19 C 6.701987 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369612 3.766691 3.879837 21 C 2.808353 5.800298 2.875088 2.392890 2.691253 22 C 1.769992 6.632859 4.186568 2.862903 2.980108 23 C 1.685351 8.356840 6.605691 4.426671 4.360062 24 C 2.559463 8.496008 6.070922 4.893696 4.867577 25 C 3.989952 9.716634 7.075312 6.352774 6.303237 26 C 4.677054 10.781506 8.429560 7.296398 7.211772 27 C 6.055452 11.955335 9.444491 8.636676 8.544950 28 C 6.760642 12.169657 9.299061 9.129058 9.056293 29 C 6.313199 11.243975 8.095258 8.401958 8.359088 30 C 5.005410 9.991289 6.892868 7.019039 6.992266 31 C 8.184571 13.476630 10.543412 10.553626 10.473622 32 H 8.297042 5.787337 5.420718 5.614277 6.128197 33 H 4.994105 6.004484 5.570109 2.733116 3.434795 34 H 4.728579 2.553337 4.533217 2.447050 1.973294 35 H 8.024808 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418547 9.121791 7.673494 5.198259 5.086256 38 H 4.387433 10.811878 8.814646 7.138487 7.038177 39 H 6.741422 12.805493 10.470917 9.418900 9.309995 40 H 7.148842 11.607184 8.228089 9.035345 9.006339 41 H 4.959978 9.332151 5.951855 6.591662 6.598604 42 H 4.929369 6.230371 2.321320 3.301655 4.062582 43 H 3.917977 6.721336 3.881374 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562550 14.362253 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317635 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304211 2.948239 4.633142 12.044134 16 C 4.466330 3.853275 3.562974 5.554154 12.879492 17 C 5.175833 4.475795 4.551804 6.587132 13.653614 18 C 5.878884 4.697020 5.042466 6.827825 13.627448 19 C 5.858570 4.228431 4.604944 6.124833 12.875610 20 C 5.189945 3.492865 3.580415 5.033292 12.100937 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814775 2.304412 7.769062 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291816 9.329585 8.367543 2.436251 5.384958 26 C 11.286635 10.495425 9.453219 3.715341 4.829049 27 C 12.605781 11.717617 10.720575 4.856419 3.506366 28 C 13.013788 11.901024 11.020346 5.057156 2.591660 29 C 12.168463 10.892661 10.111041 4.213455 3.508884 30 C 10.799148 9.570963 8.760070 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010036 34 H 4.282513 4.214517 3.689687 5.763111 13.109421 35 H 6.717989 5.601586 6.056177 7.743470 14.279699 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177191 8.868225 7.660474 3.341390 7.707835 38 H 11.132844 10.555493 9.428063 4.074914 5.627906 39 H 13.403203 12.623065 11.578168 5.820033 3.487771 40 H 12.667375 11.238224 10.562433 4.851951 3.491562 41 H 10.205215 8.824011 8.118617 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978243 3.228778 2.077004 4.574820 11.838735 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341056 3.969517 3.594573 2.565990 1.398191 17 C 4.840381 4.971829 4.736706 3.836324 2.398410 18 C 5.238056 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526785 4.649199 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831143 5.520470 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635647 4.726992 5.827998 24 C 9.022444 7.606578 5.685372 4.788728 5.745951 25 C 10.386092 9.031818 7.004751 6.157928 7.020546 26 C 11.494247 9.999745 8.124566 7.291089 8.226967 27 C 12.760315 11.322587 9.360000 8.550768 9.422819 28 C 13.024843 11.762094 9.617983 8.834738 9.577038 29 C 12.064695 10.958506 8.698875 7.932128 8.569138 30 C 10.721303 9.588316 7.357759 6.558978 7.239127 31 C 14.398512 13.170078 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487363 3.741655 3.832503 2.795765 2.180895 35 H 6.034951 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897711 2.194042 2.665967 37 H 9.645526 7.894567 6.547234 5.672515 6.789791 38 H 11.467271 9.835007 8.168922 7.337270 8.364296 39 H 13.628219 12.107529 10.241294 9.438122 10.353629 40 H 12.455462 11.499244 9.150827 8.426985 8.943108 41 H 10.016158 9.045470 6.721321 5.948176 6.505886 42 H 3.742307 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092848 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969520 4.258901 2.988591 22 C 4.475057 5.641384 6.060764 5.465136 4.278795 23 C 6.407980 7.592692 8.190931 7.761133 6.643898 24 C 6.518126 7.594731 7.960633 7.363570 6.287380 25 C 7.821833 8.807589 9.052853 8.396688 7.400256 26 C 8.936859 9.957312 10.296959 9.712506 8.709221 27 C 10.162065 11.118645 11.366834 10.739307 9.793539 28 C 10.404182 11.260088 11.336793 10.614736 9.749953 29 C 9.470542 10.263775 10.225161 9.429959 8.605570 30 C 8.146453 8.998033 9.027804 8.249652 7.355558 31 C 11.763463 12.570730 12.585946 11.845126 11.033476 32 H 4.996509 5.235845 5.486079 5.386820 5.083810 33 H 4.296607 5.442753 6.347402 6.234894 5.235007 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263817 8.453490 9.130964 8.773131 7.671972 38 H 8.977403 10.065955 10.544702 10.049601 9.003888 39 H 11.040484 12.020294 12.329417 11.745697 10.789652 40 H 9.890989 10.587149 10.407666 9.547444 8.813574 41 H 7.487241 8.271993 8.187377 7.333475 6.476627 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104952 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675840 34 H 3.870695 4.582678 6.217574 6.558855 7.926765 35 H 6.001079 7.048107 9.122707 8.859007 9.887619 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058039 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108003 5.916493 7.110850 43 H 2.776041 3.502005 5.234143 5.407105 6.721356 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715728 2.449767 1.429692 2.451710 3.716076 32 H 12.498060 13.747703 13.963595 12.959652 11.630610 33 H 9.529983 10.881032 11.436645 10.743298 9.373943 34 H 8.925895 10.206606 10.589886 9.770303 8.426570 35 H 11.126033 12.148573 12.065398 10.938647 9.797698 36 H 6.254016 7.325304 7.312780 6.220073 4.921225 37 H 2.886190 4.219586 5.268025 5.307094 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317044 9.466560 9.573204 8.551185 7.264183 43 H 7.733747 8.983254 9.337799 8.524623 7.199313 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855330 4.163681 0.000000 34 H 11.975973 5.215707 3.842613 0.000000 35 H 13.269971 6.135911 7.332425 4.262471 0.000000 36 H 8.629828 6.780746 5.429463 4.509845 5.818838 37 H 6.599717 10.698034 7.239584 6.963530 10.046342 38 H 4.577036 12.501044 9.261596 8.836110 11.402389 39 H 2.671658 14.634837 11.600090 11.016311 13.111442 40 H 2.674216 13.300100 11.371118 10.291473 11.063135 41 H 4.594839 10.879719 8.942918 7.882144 8.945359 42 H 10.896139 4.584381 3.830807 4.536831 6.142230 43 H 10.712056 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213233 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543073 6.332606 4.960174 4.304857 0.000000 41 H 4.110383 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492045 10.401431 8.886609 43 H 3.318042 6.064234 7.698130 9.807340 9.053717 41 42 43 41 H 0.000000 42 H 6.520793 0.000000 43 H 6.682340 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659951836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000037 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2028 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3174 3052. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000823 0.000000119 0.000000292 2 9 -0.000001346 -0.000001458 0.000000683 3 9 -0.000001292 -0.000000060 -0.000000539 4 8 -0.000000004 -0.000000070 0.000000093 5 1 0.000000036 -0.000000364 0.000000346 6 7 -0.000001083 0.000000132 -0.000000596 7 7 -0.000001283 0.000000248 -0.000000811 8 7 -0.000000840 0.000000265 -0.000000742 9 7 0.000000455 0.000000213 0.000000026 10 7 0.000001921 0.000000575 0.000000378 11 6 -0.000001358 0.000000123 -0.000000689 12 6 -0.000000468 0.000000200 -0.000000448 13 6 -0.000000617 0.000000339 -0.000000598 14 6 -0.000000423 0.000000050 -0.000000185 15 6 -0.000000898 -0.000000525 -0.000000052 16 6 -0.000000867 -0.000000716 0.000000300 17 6 -0.000001344 -0.000001076 0.000000422 18 6 -0.000001750 -0.000001132 0.000000247 19 6 -0.000001804 -0.000000843 -0.000000182 20 6 -0.000001248 -0.000000421 -0.000000249 21 6 -0.000000152 0.000000028 -0.000000234 22 6 0.000000305 0.000000074 0.000000135 23 6 0.000001282 0.000000205 0.000000355 24 6 0.000000918 0.000000229 0.000000285 25 6 0.000001168 0.000000341 0.000000266 26 6 0.000001709 0.000000389 0.000000408 27 6 0.000001881 0.000000459 0.000000503 28 6 0.000001566 0.000000423 0.000000310 29 6 0.000001028 0.000000397 0.000000157 30 6 0.000000859 0.000000249 0.000000091 31 6 0.000001747 0.000000543 0.000000421 32 1 -0.000001789 0.000000031 -0.000000868 33 1 -0.000000175 0.000000284 -0.000000339 34 1 -0.000000615 -0.000000778 0.000000445 35 1 -0.000002051 -0.000001442 0.000000340 36 1 -0.000000468 0.000000115 -0.000000282 37 1 0.000001659 0.000000236 0.000000553 38 1 0.000001966 0.000000408 0.000000568 39 1 0.000002309 0.000000534 0.000000613 40 1 0.000000768 0.000000354 0.000000046 41 1 0.000000427 0.000000234 -0.000000009 42 1 -0.000000795 0.000000463 -0.000000811 43 1 -0.000000155 0.000000625 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000024 Search for a local minimum. Step number 165 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 5.96D-11 DEPred=-7.01D-12 R=-8.50D+00 Trust test=-8.50D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.50582150D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002586 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 -0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 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0.00928 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 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0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00004 -0.00004 -3.08790 D80 0.05420 -0.00000 0.00000 -0.00004 -0.00004 0.05416 D81 0.06451 -0.00000 0.00000 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0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.390724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353026 7.413151 1.487265 3 9 0 2.966461 10.152437 4.811430 4 8 0 2.742703 5.923939 5.048036 5 1 0 1.796877 5.734401 4.989639 6 7 0 5.148898 6.094986 1.614902 7 7 0 4.904316 8.154313 2.517141 8 7 0 4.749822 7.200364 3.460382 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158097 15.936216 11 6 0 5.141985 7.441114 1.432337 12 6 0 4.893853 5.982664 2.904671 13 6 0 4.426365 7.547108 4.820145 14 6 0 2.929931 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246312 17 6 0 0.432550 8.101826 2.334562 18 6 0 0.407853 9.498258 2.323077 19 6 0 1.253123 10.183139 3.174632 20 6 0 2.054951 9.486344 4.035992 21 6 0 2.579155 7.838788 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061469 6.428830 12.130123 27 6 0 0.705940 6.897849 13.384418 28 6 0 0.550897 8.274389 13.592688 29 6 0 0.755670 9.173223 12.537145 30 6 0 1.110446 8.693791 11.287473 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323324 7.910855 0.474998 33 1 0 4.805657 5.068014 3.472749 34 1 0 1.178597 6.308527 3.205829 35 1 0 -0.319273 9.997024 1.682666 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599217 4.618042 9.947930 38 1 0 1.181508 5.359940 11.990843 39 1 0 0.549086 6.204889 14.203623 40 1 0 0.635292 10.238399 12.701905 41 1 0 1.270381 9.380672 10.464057 42 1 0 4.681293 8.595165 4.962320 43 1 0 5.015478 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045712 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823708 5.659065 5.607471 4.195884 4.770211 7 N 6.501585 5.408291 3.607152 4.006565 4.650311 8 N 5.300187 5.475174 3.704112 2.859796 3.634220 9 N 2.600468 7.604850 4.749090 4.200895 4.252279 10 N 9.343125 14.555878 11.586458 11.712372 11.627775 11 C 7.252363 5.495356 4.847932 4.596918 5.172718 12 C 5.556665 5.620060 4.973688 3.037253 3.741655 13 C 4.266698 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618353 2.364492 2.464193 2.521483 16 C 5.019720 2.345564 3.633169 2.789979 2.478390 17 C 6.301847 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817319 19 C 6.701980 3.619359 2.369721 4.885619 4.835410 20 C 5.541027 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691255 22 C 1.769991 6.632850 4.186568 2.862903 2.980109 23 C 1.685351 8.356823 6.605692 4.426671 4.360061 24 C 2.559463 8.495993 6.070922 4.893696 4.867577 25 C 3.989952 9.716616 7.075312 6.352774 6.303237 26 C 4.677054 10.781471 8.429562 7.296398 7.211766 27 C 6.055453 11.955300 9.444492 8.636676 8.544945 28 C 6.760643 12.169638 9.299059 9.129058 9.056294 29 C 6.313199 11.243972 8.095254 8.401958 8.359095 30 C 5.005410 9.991289 6.892864 7.019039 6.992273 31 C 8.184572 13.476611 10.543410 10.553626 10.473624 32 H 8.297046 5.787344 5.420713 5.614278 6.128194 33 H 4.994112 6.004484 5.570105 2.733115 3.434790 34 H 4.728569 2.553336 4.533217 2.447051 1.973289 35 H 8.024796 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121773 7.673495 5.198258 5.086253 38 H 4.387435 10.811828 8.814651 7.138487 7.038165 39 H 6.741423 12.805447 10.470919 9.418900 9.309987 40 H 7.148842 11.607194 8.228082 9.035345 9.006349 41 H 4.959978 9.332169 5.951849 6.591663 6.598617 42 H 4.929375 6.230372 2.321318 3.301655 4.062582 43 H 3.917989 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484234 3.304213 2.948239 4.633137 12.044127 16 C 4.466330 3.853279 3.562977 5.554145 12.879479 17 C 5.175834 4.475800 4.551807 6.587122 13.653597 18 C 5.878884 4.697024 5.042467 6.827814 13.627429 19 C 5.858568 4.228433 4.604944 6.124825 12.875595 20 C 5.189942 3.492864 3.580414 5.033288 12.100929 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459943 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367548 2.436251 5.384959 26 C 11.286647 10.495436 9.453233 3.715341 4.829049 27 C 12.605792 11.717627 10.720587 4.856419 3.506366 28 C 13.013791 11.901026 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111036 4.213453 3.508884 30 C 10.799144 9.570956 8.760065 2.828937 4.829960 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214523 3.689691 5.763103 13.109409 35 H 6.717990 5.601591 6.056180 7.743458 14.279675 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660481 3.341391 7.707839 38 H 11.132863 10.555513 9.428085 4.074916 5.627906 39 H 13.403218 12.623080 11.578186 5.820033 3.487771 40 H 12.667366 11.238212 10.562422 4.851949 3.491562 41 H 10.205203 8.823996 8.118603 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228777 2.077004 4.574827 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969518 3.594575 2.565990 1.398191 17 C 4.840385 4.971830 4.736707 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605099 23 C 8.819950 7.177300 5.635654 4.726993 5.827992 24 C 9.022448 7.606584 5.685379 4.788728 5.745945 25 C 10.386095 9.031824 7.004757 6.157928 7.020540 26 C 11.494258 9.999759 8.124582 7.291090 8.226955 27 C 12.760325 11.322600 9.360014 8.550769 9.422808 28 C 13.024845 11.762099 9.617988 8.834738 9.577031 29 C 12.064689 10.958502 8.698870 7.932125 8.569136 30 C 10.721297 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170083 10.990354 10.229285 10.930831 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487368 3.741659 3.832505 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894574 6.547241 5.672514 6.789784 38 H 11.467289 9.835030 8.168948 7.337274 8.364281 39 H 13.628233 12.107547 10.241314 9.438124 10.353615 40 H 12.455451 11.499235 9.150815 8.426981 8.943108 41 H 10.016146 9.045458 6.721304 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258898 2.988590 22 C 4.475051 5.641376 6.060756 5.465130 4.278792 23 C 6.407969 7.592678 8.190917 7.761123 6.643892 24 C 6.518115 7.594717 7.960619 7.363560 6.287375 25 C 7.821822 8.807573 9.052837 8.396676 7.400250 26 C 8.936837 9.957283 10.296929 9.712486 8.709210 27 C 10.162044 11.118617 11.366805 10.739286 9.793529 28 C 10.404170 11.260071 11.336774 10.614722 9.749946 29 C 9.470540 10.263772 10.225156 9.429954 8.605567 30 C 8.146453 8.998032 9.027802 8.249648 7.355556 31 C 11.763451 12.570713 12.585927 11.845112 11.033468 32 H 4.996513 5.235850 5.486083 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263805 8.453475 9.130950 8.773121 7.671966 38 H 8.977373 10.065916 10.544664 10.049575 9.003875 39 H 11.040457 12.020257 12.329380 11.745671 10.789639 40 H 9.890994 10.587155 10.407671 9.547445 8.813573 41 H 7.487252 8.272007 8.187389 7.333482 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014253 11.358260 33 H 4.651907 5.283630 6.628014 7.230455 8.675847 34 H 3.870693 4.582671 6.217562 6.558845 7.926754 35 H 6.001076 7.048098 9.122690 8.858990 9.887599 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899159 6.108011 5.916500 7.110856 43 H 2.776043 3.502012 5.234156 5.407115 6.721367 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498069 13.747711 13.963596 12.959646 11.630604 33 H 9.529999 10.881046 11.436651 10.743296 9.373940 34 H 8.925873 10.206585 10.589875 9.770302 8.426571 35 H 11.125997 12.148537 12.065375 10.938641 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317062 9.466575 9.573208 8.551178 7.264175 43 H 7.733773 8.983277 9.337808 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975962 5.215713 3.842615 0.000000 35 H 13.269948 6.135917 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698038 7.239592 6.963518 10.046324 38 H 4.577035 12.501060 9.261620 8.836079 11.402342 39 H 2.671658 14.634850 11.600110 11.016283 13.111396 40 H 2.674216 13.300089 11.371110 10.291479 11.063140 41 H 4.594840 10.879706 8.942907 7.882155 8.945374 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712065 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661737 2.451590 0.000000 40 H 6.543067 6.332610 4.960174 4.304857 0.000000 41 H 4.110375 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083290 8.492074 10.401454 8.886592 43 H 3.318041 6.064246 7.698170 9.807372 9.053702 41 42 43 41 H 0.000000 42 H 6.520771 0.000000 43 H 6.682318 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662461282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3175 3055. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3400 2697. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000891 0.000000109 0.000000289 2 9 -0.000001390 -0.000001461 0.000000701 3 9 -0.000001291 -0.000000052 -0.000000586 4 8 -0.000000014 -0.000000113 0.000000059 5 1 0.000000020 -0.000000372 0.000000353 6 7 -0.000000860 0.000000139 -0.000000560 7 7 -0.000001345 0.000000140 -0.000000790 8 7 -0.000000760 0.000000287 -0.000000519 9 7 0.000000436 0.000000141 0.000000072 10 7 0.000001923 0.000000577 0.000000384 11 6 -0.000001432 0.000000095 -0.000000821 12 6 -0.000000689 0.000000267 -0.000000557 13 6 -0.000000470 0.000000390 -0.000000589 14 6 -0.000000351 -0.000000064 -0.000000145 15 6 -0.000000875 -0.000000337 -0.000000033 16 6 -0.000000943 -0.000000820 0.000000263 17 6 -0.000001353 -0.000001169 0.000000353 18 6 -0.000001754 -0.000001142 0.000000166 19 6 -0.000001679 -0.000000722 -0.000000073 20 6 -0.000001337 -0.000000430 -0.000000197 21 6 -0.000000213 0.000000081 -0.000000082 22 6 0.000000323 0.000000149 -0.000000005 23 6 0.000001205 0.000000224 0.000000431 24 6 0.000000986 0.000000237 0.000000201 25 6 0.000001174 0.000000284 0.000000283 26 6 0.000001703 0.000000404 0.000000480 27 6 0.000001919 0.000000451 0.000000451 28 6 0.000001558 0.000000469 0.000000335 29 6 0.000001024 0.000000347 0.000000136 30 6 0.000000813 0.000000333 0.000000155 31 6 0.000001759 0.000000512 0.000000341 32 1 -0.000001781 0.000000029 -0.000000879 33 1 -0.000000180 0.000000297 -0.000000359 34 1 -0.000000594 -0.000000798 0.000000426 35 1 -0.000002079 -0.000001417 0.000000314 36 1 -0.000000460 0.000000061 -0.000000305 37 1 0.000001650 0.000000265 0.000000557 38 1 0.000001986 0.000000415 0.000000559 39 1 0.000002319 0.000000532 0.000000618 40 1 0.000000754 0.000000352 0.000000039 41 1 0.000000413 0.000000225 -0.000000010 42 1 -0.000000806 0.000000456 -0.000000789 43 1 -0.000000201 0.000000630 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 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 0.000000018 Search for a local minimum. Step number 166 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -7.73D-11 DEPred=-5.39D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.82658885D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 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0.00002 0.06449 D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.358632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198784 5.352530 7.722978 2 9 0 -0.353020 7.413164 1.487253 3 9 0 2.966465 10.152438 4.811432 4 8 0 2.742692 5.923940 5.048034 5 1 0 1.796865 5.734405 4.989638 6 7 0 5.148898 6.094978 1.614907 7 7 0 4.904319 8.154305 2.517145 8 7 0 4.749820 7.200357 3.460386 9 7 0 1.889746 7.722705 8.747284 10 7 0 -0.115162 9.158093 15.936219 11 6 0 5.141988 7.441106 1.432341 12 6 0 4.893848 5.982657 2.904675 13 6 0 4.426361 7.547103 4.820148 14 6 0 2.929925 7.315456 5.138503 15 6 0 2.021645 8.094500 4.130969 16 6 0 1.198407 7.391230 3.246305 17 6 0 0.432556 8.101836 2.334553 18 6 0 0.407864 9.498268 2.323068 19 6 0 1.253133 10.183147 3.174628 20 6 0 2.054955 9.486348 4.035991 21 6 0 2.579148 7.838789 6.473703 22 6 0 2.214450 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343259 24 6 0 1.640889 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061499 6.428831 12.130131 27 6 0 0.705970 6.897850 13.384427 28 6 0 0.550900 8.274387 13.592690 29 6 0 0.755644 9.173220 12.537141 30 6 0 1.110419 8.693788 11.287468 31 6 0 0.183577 8.762084 14.885457 32 1 0 5.323331 7.910846 0.475003 33 1 0 4.805649 5.068007 3.472753 34 1 0 1.178595 6.308534 3.205822 35 1 0 -0.319258 9.997037 1.682655 36 1 0 2.596130 8.916410 6.601153 37 1 0 1.599212 4.618043 9.947930 38 1 0 1.181561 5.359943 11.990856 39 1 0 0.549139 6.204890 14.203637 40 1 0 0.635244 10.238394 12.701896 41 1 0 1.270332 9.380669 10.464047 42 1 0 4.681293 8.595158 4.962324 43 1 0 5.015470 6.929211 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045721 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823704 5.659064 5.607474 4.195884 4.770215 7 N 6.501582 5.408288 3.607154 4.006564 4.650312 8 N 5.300183 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604857 4.749090 4.200895 4.252278 10 N 9.343125 14.555891 11.586460 11.712372 11.627774 11 C 7.252359 5.495353 4.847935 4.596917 5.172720 12 C 5.556660 5.620059 4.973691 3.037253 3.741658 13 C 4.266693 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019726 2.345564 3.633169 2.789978 2.478392 17 C 6.301855 1.345108 4.093970 4.176474 3.809928 18 C 7.039429 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632855 4.186568 2.862903 2.980108 23 C 1.685351 8.356835 6.605692 4.426671 4.360061 24 C 2.559463 8.496003 6.070922 4.893696 4.867577 25 C 3.989952 9.716628 7.075312 6.352774 6.303237 26 C 4.677054 10.781494 8.429561 7.296398 7.211770 27 C 6.055452 11.955323 9.444492 8.636676 8.544948 28 C 6.760643 12.169650 9.299061 9.129058 9.056293 29 C 6.313199 11.243974 8.095257 8.401958 8.359090 30 C 5.005410 9.991289 6.892867 7.019039 6.992269 31 C 8.184572 13.476623 10.543412 10.553626 10.473622 32 H 8.297043 5.787340 5.420716 5.614277 6.128196 33 H 4.994108 6.004485 5.570108 2.733116 3.434794 34 H 4.728576 2.553337 4.533217 2.447051 1.973292 35 H 8.024804 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121785 7.673495 5.198259 5.086255 38 H 4.387434 10.811860 8.814648 7.138487 7.038172 39 H 6.741423 12.805477 10.470918 9.418900 9.309992 40 H 7.148842 11.607188 8.228087 9.035345 9.006342 41 H 4.959978 9.332158 5.951853 6.591663 6.598608 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917981 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044132 16 C 4.466330 3.853276 3.562975 5.554151 12.879487 17 C 5.175834 4.475796 4.551805 6.587129 13.653608 18 C 5.878884 4.697021 5.042466 6.827821 13.627441 19 C 5.858569 4.228431 4.604944 6.124830 12.875605 20 C 5.189944 3.492865 3.580415 5.033290 12.100934 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851542 1.340486 8.896646 23 C 8.459939 7.970565 6.814777 2.304412 7.769063 24 C 8.869260 8.021124 7.003901 1.338563 6.855551 25 C 10.291817 9.329586 8.367545 2.436251 5.384959 26 C 11.286639 10.495429 9.453224 3.715341 4.829049 27 C 12.605785 11.717620 10.720579 4.856419 3.506366 28 C 13.013789 11.901024 11.020348 5.057156 2.591660 29 C 12.168462 10.892659 10.111039 4.213454 3.508884 30 C 10.799147 9.570961 8.760068 2.828938 4.829960 31 C 14.417884 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010038 34 H 4.282514 4.214519 3.689688 5.763108 13.109417 35 H 6.717990 5.601588 6.056178 7.743466 14.279691 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177193 8.868227 7.660477 3.341391 7.707837 38 H 11.132850 10.555500 9.428070 4.074915 5.627906 39 H 13.403208 12.623070 11.578174 5.820033 3.487771 40 H 12.667372 11.238220 10.562430 4.851951 3.491562 41 H 10.205211 8.824006 8.118612 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574822 11.838738 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840382 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819946 7.177295 5.635649 4.726992 5.827996 24 C 9.022445 7.606580 5.685375 4.788728 5.745949 25 C 10.386093 9.031820 7.004753 6.157928 7.020544 26 C 11.494251 9.999750 8.124572 7.291089 8.226963 27 C 12.760319 11.322592 9.360005 8.550768 9.422815 28 C 13.024843 11.762096 9.617985 8.834738 9.577036 29 C 12.064693 10.958505 8.698873 7.932127 8.569138 30 C 10.721301 9.588315 7.357757 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229285 10.930836 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645527 7.894570 6.547236 5.672515 6.789789 38 H 11.467278 9.835015 8.168931 7.337271 8.364291 39 H 13.628224 12.107536 10.241301 9.438123 10.353624 40 H 12.455458 11.499241 9.150823 8.426984 8.943108 41 H 10.016154 9.045466 6.721315 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475055 5.641381 6.060762 5.465134 4.278794 23 C 6.407976 7.592687 8.190927 7.761130 6.643896 24 C 6.518122 7.594727 7.960629 7.363567 6.287378 25 C 7.821829 8.807583 9.052848 8.396684 7.400254 26 C 8.936851 9.957302 10.296949 9.712499 8.709217 27 C 10.162058 11.118635 11.366824 10.739300 9.793536 28 C 10.404178 11.260082 11.336786 10.614732 9.749951 29 C 9.470541 10.263774 10.225159 9.429958 8.605569 30 C 8.146453 8.998033 9.027803 8.249651 7.355557 31 C 11.763459 12.570724 12.585940 11.845121 11.033473 32 H 4.996510 5.235846 5.486080 5.386820 5.083810 33 H 4.296607 5.442753 6.347401 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263813 8.453485 9.130960 8.773128 7.671970 38 H 8.977392 10.065941 10.544689 10.049592 9.003884 39 H 11.040474 12.020281 12.329404 11.745688 10.789647 40 H 9.890991 10.587151 10.407668 9.547444 8.813573 41 H 7.487245 8.271998 8.187381 7.333478 6.476628 42 H 4.065053 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358258 33 H 4.651907 5.283629 6.628009 7.230451 8.675843 34 H 3.870695 4.582675 6.217570 6.558852 7.926761 35 H 6.001078 7.048104 9.122701 8.859001 9.887612 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110852 43 H 2.776042 3.502008 5.234148 5.407108 6.721360 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498063 13.747705 13.963595 12.959650 11.630607 33 H 9.529989 10.881037 11.436647 10.743298 9.373942 34 H 8.925887 10.206599 10.589882 9.770303 8.426570 35 H 11.126020 12.148560 12.065390 10.938645 9.797697 36 H 6.254017 7.325304 7.312780 6.220071 4.921224 37 H 2.886190 4.219587 5.268026 5.307095 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317051 9.466565 9.573205 8.551183 7.264180 43 H 7.733756 8.983262 9.337802 8.524621 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855332 4.163681 0.000000 34 H 11.975969 5.215709 3.842614 0.000000 35 H 13.269963 6.135913 7.332425 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698035 7.239587 6.963526 10.046336 38 H 4.577036 12.501049 9.261604 8.836099 11.402373 39 H 2.671658 14.634842 11.600097 11.016301 13.111426 40 H 2.674216 13.300096 11.371115 10.291475 11.063137 41 H 4.594840 10.879714 8.942914 7.882148 8.945364 42 H 10.896140 4.584381 3.830807 4.536832 6.142231 43 H 10.712060 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110380 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083285 8.492055 10.401439 8.886603 43 H 3.318042 6.064238 7.698144 9.807351 9.053712 41 42 43 41 H 0.000000 42 H 6.520785 0.000000 43 H 6.682332 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660717957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000022 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2938 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000835 0.000000125 0.000000303 2 9 -0.000001365 -0.000001469 0.000000676 3 9 -0.000001291 -0.000000058 -0.000000546 4 8 -0.000000006 -0.000000073 0.000000086 5 1 0.000000034 -0.000000367 0.000000347 6 7 -0.000001031 0.000000136 -0.000000591 7 7 -0.000001299 0.000000223 -0.000000806 8 7 -0.000000818 0.000000265 -0.000000698 9 7 0.000000451 0.000000190 0.000000045 10 7 0.000001921 0.000000577 0.000000381 11 6 -0.000001374 0.000000119 -0.000000722 12 6 -0.000000522 0.000000216 -0.000000463 13 6 -0.000000583 0.000000351 -0.000000592 14 6 -0.000000407 0.000000013 -0.000000177 15 6 -0.000000877 -0.000000477 -0.000000029 16 6 -0.000000880 -0.000000757 0.000000295 17 6 -0.000001353 -0.000001089 0.000000401 18 6 -0.000001754 -0.000001121 0.000000230 19 6 -0.000001769 -0.000000811 -0.000000151 20 6 -0.000001274 -0.000000419 -0.000000252 21 6 -0.000000169 0.000000042 -0.000000189 22 6 0.000000309 0.000000085 0.000000093 23 6 0.000001267 0.000000212 0.000000365 24 6 0.000000932 0.000000234 0.000000264 25 6 0.000001169 0.000000329 0.000000267 26 6 0.000001709 0.000000393 0.000000420 27 6 0.000001889 0.000000459 0.000000494 28 6 0.000001563 0.000000431 0.000000318 29 6 0.000001026 0.000000387 0.000000153 30 6 0.000000849 0.000000262 0.000000102 31 6 0.000001752 0.000000535 0.000000399 32 1 -0.000001787 0.000000031 -0.000000871 33 1 -0.000000176 0.000000286 -0.000000342 34 1 -0.000000612 -0.000000785 0.000000439 35 1 -0.000002058 -0.000001439 0.000000332 36 1 -0.000000466 0.000000098 -0.000000289 37 1 0.000001657 0.000000246 0.000000552 38 1 0.000001971 0.000000411 0.000000567 39 1 0.000002312 0.000000533 0.000000614 40 1 0.000000764 0.000000355 0.000000044 41 1 0.000000423 0.000000232 -0.000000008 42 1 -0.000000798 0.000000461 -0.000000807 43 1 -0.000000166 0.000000627 -0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000814 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 167 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 1.09D-11 DEPred=-2.36D-12 R=-4.63D+00 Trust test=-4.63D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.95359423D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001432 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 -0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06449 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07663 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.660658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353025 7.413153 1.487263 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742701 5.923939 5.048036 5 1 0 1.796875 5.734401 4.989639 6 7 0 5.148898 6.094985 1.614903 7 7 0 4.904317 8.154312 2.517142 8 7 0 4.749822 7.200363 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982663 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391224 3.246311 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054951 9.486345 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061474 6.428830 12.130124 27 6 0 0.705944 6.897849 13.384419 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755666 9.173223 12.537144 30 6 0 1.110442 8.693790 11.287472 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323325 7.910854 0.474999 33 1 0 4.805656 5.068013 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319271 9.997026 1.682665 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599217 4.618042 9.947930 38 1 0 1.181516 5.359940 11.990845 39 1 0 0.549094 6.204889 14.203625 40 1 0 0.635285 10.238398 12.701904 41 1 0 1.270374 9.380672 10.464055 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929218 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475174 3.704112 2.859795 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252278 10 N 9.343125 14.555880 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605692 4.426671 4.360061 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352774 6.303237 26 C 4.677054 10.781474 8.429562 7.296398 7.211766 27 C 6.055453 11.955303 9.444492 8.636676 8.544945 28 C 6.760643 12.169639 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992273 31 C 8.184572 13.476612 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994112 6.004485 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673495 5.198258 5.086254 38 H 4.387434 10.811833 8.814651 7.138487 7.038166 39 H 6.741423 12.805451 10.470919 9.418900 9.309987 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332168 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466331 3.853279 3.562977 5.554146 12.879481 17 C 5.175834 4.475799 4.551807 6.587123 13.653598 18 C 5.878885 4.697023 5.042467 6.827815 13.627431 19 C 5.858569 4.228433 4.604944 6.124826 12.875597 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021126 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367547 2.436251 5.384959 26 C 11.286646 10.495435 9.453232 3.715341 4.829049 27 C 12.605791 11.717626 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111037 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417886 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214522 3.689691 5.763104 13.109410 35 H 6.717991 5.601591 6.056179 7.743459 14.279678 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660480 3.341391 7.707839 38 H 11.132861 10.555511 9.428083 4.074916 5.627906 39 H 13.403217 12.623079 11.578184 5.820033 3.487771 40 H 12.667367 11.238213 10.562423 4.851949 3.491562 41 H 10.205204 8.823998 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969519 3.594574 2.565990 1.398191 17 C 4.840384 4.971831 4.736707 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726993 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004757 6.157928 7.020541 26 C 11.494257 9.999758 8.124581 7.291090 8.226956 27 C 12.760324 11.322599 9.360013 8.550769 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932126 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795766 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547240 5.672515 6.789785 38 H 11.467288 9.835028 8.168946 7.337274 8.364283 39 H 13.628232 12.107546 10.241312 9.438124 10.353617 40 H 12.455452 11.499236 9.150816 8.426982 8.943108 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190919 7.761124 6.643893 24 C 6.518116 7.594719 7.960621 7.363561 6.287375 25 C 7.821823 8.807575 9.052839 8.396677 7.400250 26 C 8.936839 9.957285 10.296932 9.712488 8.709212 27 C 10.162046 11.118619 11.366808 10.739288 9.793530 28 C 10.404171 11.260072 11.336776 10.614724 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763453 12.570715 12.585929 11.845113 11.033469 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453477 9.130951 8.773122 7.671967 38 H 8.977376 10.065920 10.544668 10.049578 9.003877 39 H 11.040459 12.020261 12.329384 11.745674 10.789640 40 H 9.890993 10.587155 10.407671 9.547445 8.813573 41 H 7.487251 8.272006 8.187388 7.333482 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217563 6.558846 7.926755 35 H 6.001076 7.048099 9.122692 8.858991 9.887601 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110856 43 H 2.776043 3.502011 5.234155 5.407114 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747710 13.963595 12.959647 11.630604 33 H 9.529998 10.881045 11.436650 10.743296 9.373940 34 H 8.925875 10.206587 10.589876 9.770302 8.426571 35 H 11.126000 12.148540 12.065378 10.938641 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317061 9.466574 9.573208 8.551179 7.264176 43 H 7.733770 8.983274 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975963 5.215712 3.842615 0.000000 35 H 13.269950 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239591 6.963519 10.046326 38 H 4.577035 12.501058 9.261618 8.836082 11.402347 39 H 2.671658 14.634848 11.600108 11.016286 13.111401 40 H 2.674216 13.300090 11.371111 10.291478 11.063140 41 H 4.594840 10.879707 8.942908 7.882154 8.945372 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492071 10.401452 8.886594 43 H 3.318041 6.064245 7.698166 9.807369 9.053703 41 42 43 41 H 0.000000 42 H 6.520773 0.000000 43 H 6.682320 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662037427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2085 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3278 3183. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000876 0.000000114 0.000000291 2 9 -0.000001381 -0.000001462 0.000000697 3 9 -0.000001287 -0.000000052 -0.000000573 4 8 -0.000000014 -0.000000101 0.000000066 5 1 0.000000024 -0.000000370 0.000000352 6 7 -0.000000905 0.000000137 -0.000000570 7 7 -0.000001332 0.000000161 -0.000000792 8 7 -0.000000777 0.000000281 -0.000000565 9 7 0.000000438 0.000000156 0.000000064 10 7 0.000001923 0.000000578 0.000000384 11 6 -0.000001417 0.000000100 -0.000000796 12 6 -0.000000644 0.000000256 -0.000000532 13 6 -0.000000499 0.000000380 -0.000000589 14 6 -0.000000368 -0.000000047 -0.000000155 15 6 -0.000000877 -0.000000376 -0.000000036 16 6 -0.000000928 -0.000000796 0.000000269 17 6 -0.000001348 -0.000001153 0.000000371 18 6 -0.000001755 -0.000001141 0.000000179 19 6 -0.000001699 -0.000000744 -0.000000090 20 6 -0.000001326 -0.000000430 -0.000000212 21 6 -0.000000201 0.000000072 -0.000000108 22 6 0.000000322 0.000000133 0.000000019 23 6 0.000001220 0.000000220 0.000000415 24 6 0.000000974 0.000000236 0.000000216 25 6 0.000001173 0.000000294 0.000000280 26 6 0.000001704 0.000000401 0.000000467 27 6 0.000001911 0.000000458 0.000000462 28 6 0.000001559 0.000000460 0.000000331 29 6 0.000001023 0.000000354 0.000000145 30 6 0.000000821 0.000000317 0.000000144 31 6 0.000001759 0.000000515 0.000000349 32 1 -0.000001782 0.000000029 -0.000000877 33 1 -0.000000179 0.000000295 -0.000000355 34 1 -0.000000599 -0.000000793 0.000000430 35 1 -0.000002075 -0.000001422 0.000000317 36 1 -0.000000461 0.000000071 -0.000000301 37 1 0.000001652 0.000000259 0.000000556 38 1 0.000001983 0.000000413 0.000000561 39 1 0.000002318 0.000000532 0.000000616 40 1 0.000000757 0.000000351 0.000000039 41 1 0.000000415 0.000000227 -0.000000010 42 1 -0.000000804 0.000000458 -0.000000793 43 1 -0.000000191 0.000000629 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000010 Search for a local minimum. Step number 168 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 2.00D-11 DEPred=-1.66D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.56549037D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000973 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00001 0.00001 -3.08789 D80 0.05417 0.00000 0.00000 0.00001 0.00001 0.05418 D81 0.06447 0.00000 0.00000 0.00001 0.00001 0.06448 D82 -3.07665 0.00000 0.00000 0.00001 0.00001 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.875785D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413161 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989638 6 7 0 5.148898 6.094980 1.614905 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547104 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101834 2.334555 18 6 0 0.407861 9.498266 2.323070 19 6 0 1.253131 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061491 6.428831 12.130128 27 6 0 0.705962 6.897850 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755651 9.173221 12.537142 30 6 0 1.110426 8.693789 11.287469 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475002 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997034 1.682658 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181547 5.359942 11.990852 39 1 0 0.549125 6.204889 14.203633 40 1 0 0.635257 10.238395 12.701899 41 1 0 1.270345 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501582 5.408289 3.607154 4.006565 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555888 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596918 5.172720 12 C 5.556662 5.620059 4.973690 3.037253 3.741657 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303237 26 C 4.677054 10.781487 8.429561 7.296398 7.211769 27 C 6.055452 11.955316 9.444492 8.636676 8.544947 28 C 6.760643 12.169647 9.299060 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476620 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198258 5.086254 38 H 4.387434 10.811852 8.814649 7.138487 7.038170 39 H 6.741423 12.805468 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466330 3.853277 3.562976 5.554149 12.879485 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878884 4.697021 5.042467 6.827819 13.627438 19 C 5.858569 4.228432 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495431 9.453226 3.715341 4.829049 27 C 12.605787 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763107 13.109415 35 H 6.717990 5.601588 6.056179 7.743464 14.279687 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868228 7.660478 3.341391 7.707837 38 H 11.132854 10.555504 9.428074 4.074915 5.627906 39 H 13.403211 12.623073 11.578177 5.820033 3.487771 40 H 12.667370 11.238218 10.562428 4.851950 3.491562 41 H 10.205209 8.824003 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819947 7.177296 5.635650 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004754 6.157928 7.020543 26 C 11.494252 9.999753 8.124575 7.291090 8.226961 27 C 12.760320 11.322594 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357756 6.558977 7.239126 31 C 14.398512 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034953 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789788 38 H 11.467281 9.835019 8.168936 7.337272 8.364288 39 H 13.628227 12.107539 10.241304 9.438123 10.353622 40 H 12.455456 11.499240 9.150821 8.426983 8.943108 41 H 10.016152 9.045464 6.721312 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278793 23 C 6.407974 7.592685 8.190924 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287377 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936847 9.957297 10.296944 9.712496 8.709216 27 C 10.162054 11.118630 11.366819 10.739296 9.793534 28 C 10.404176 11.260079 11.336783 10.614729 9.749950 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763457 12.570721 12.585936 11.845119 11.033472 32 H 4.996511 5.235847 5.486080 5.386820 5.083809 33 H 4.296608 5.442753 6.347401 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453483 9.130957 8.773126 7.671969 38 H 8.977387 10.065934 10.544682 10.049588 9.003881 39 H 11.040469 12.020275 12.329398 11.745684 10.789645 40 H 9.890992 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926759 35 H 6.001077 7.048103 9.122698 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881039 11.436648 10.743297 9.373941 34 H 8.925883 10.206595 10.589880 9.770303 8.426570 35 H 11.126014 12.148554 12.065386 10.938644 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264179 43 H 7.733760 8.983266 9.337804 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046333 38 H 4.577036 12.501052 9.261609 8.836094 11.402365 39 H 2.671658 14.634844 11.600100 11.016296 13.111418 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879712 8.942912 7.882150 8.945367 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492060 10.401443 8.886600 43 H 3.318042 6.064240 7.698151 9.807357 9.053709 41 42 43 41 H 0.000000 42 H 6.520781 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661095574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000013 0.000008 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2803 1241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2168 1837. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.87D-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 0.000000835 0.000000122 0.000000342 2 9 -0.000001372 -0.000001475 0.000000673 3 9 -0.000001278 -0.000000039 -0.000000538 4 8 -0.000000012 -0.000000080 0.000000082 5 1 0.000000037 -0.000000368 0.000000346 6 7 -0.000001001 0.000000134 -0.000000586 7 7 -0.000001306 0.000000210 -0.000000803 8 7 -0.000000809 0.000000266 -0.000000666 9 7 0.000000447 0.000000123 0.000000066 10 7 0.000001926 0.000000570 0.000000364 11 6 -0.000001385 0.000000115 -0.000000739 12 6 -0.000000552 0.000000225 -0.000000477 13 6 -0.000000559 0.000000356 -0.000000585 14 6 -0.000000410 0.000000003 -0.000000148 15 6 -0.000000853 -0.000000503 -0.000000008 16 6 -0.000000890 -0.000000756 0.000000284 17 6 -0.000001363 -0.000001134 0.000000395 18 6 -0.000001805 -0.000001226 0.000000168 19 6 -0.000001747 -0.000000555 -0.000000133 20 6 -0.000001253 -0.000000519 -0.000000214 21 6 -0.000000190 0.000000035 -0.000000138 22 6 0.000000315 0.000000123 0.000000071 23 6 0.000001263 0.000000231 0.000000348 24 6 0.000000948 0.000000269 0.000000217 25 6 0.000001171 0.000000310 0.000000267 26 6 0.000001715 0.000000406 0.000000401 27 6 0.000001901 0.000000403 0.000000470 28 6 0.000001572 0.000000424 0.000000288 29 6 0.000001037 0.000000411 0.000000105 30 6 0.000000848 0.000000252 0.000000100 31 6 0.000001725 0.000000568 0.000000488 32 1 -0.000001786 0.000000032 -0.000000874 33 1 -0.000000176 0.000000289 -0.000000346 34 1 -0.000000609 -0.000000787 0.000000437 35 1 -0.000002067 -0.000001421 0.000000321 36 1 -0.000000463 0.000000077 -0.000000296 37 1 0.000001661 0.000000270 0.000000538 38 1 0.000001966 0.000000423 0.000000571 39 1 0.000002305 0.000000533 0.000000624 40 1 0.000000765 0.000000362 0.000000053 41 1 0.000000424 0.000000228 0.000000003 42 1 -0.000000799 0.000000459 -0.000000806 43 1 -0.000000175 0.000000632 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002305 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000022 Search for a local minimum. Step number 169 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 Trust test= 0.00D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.88911666D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001898 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 -0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 -0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.959282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198794 5.352530 7.722980 2 9 0 -0.353029 7.413145 1.487269 3 9 0 2.966459 10.152437 4.811429 4 8 0 2.742707 5.923939 5.048037 5 1 0 1.796882 5.734399 4.989639 6 7 0 5.148899 6.094989 1.614901 7 7 0 4.904315 8.154315 2.517140 8 7 0 4.749823 7.200366 3.460381 9 7 0 1.889752 7.722705 8.747284 10 7 0 -0.115169 9.158097 15.936215 11 6 0 5.141983 7.441117 1.432335 12 6 0 4.893855 5.982666 2.904670 13 6 0 4.426366 7.547111 4.820144 14 6 0 2.929933 7.315455 5.138503 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198407 7.391220 3.246314 17 6 0 0.432547 8.101822 2.334564 18 6 0 0.407849 9.498254 2.323079 19 6 0 1.253119 10.183137 3.174633 20 6 0 2.054949 9.486343 4.035993 21 6 0 2.579157 7.838788 6.473704 22 6 0 2.214459 7.117884 7.595910 23 6 0 1.759249 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061457 6.428830 12.130119 27 6 0 0.705927 6.897849 13.384415 28 6 0 0.550896 8.274390 13.592687 29 6 0 0.755681 9.173224 12.537147 30 6 0 1.110457 8.693792 11.287475 31 6 0 0.183571 8.762088 14.885453 32 1 0 5.323322 7.910858 0.474996 33 1 0 4.805661 5.068016 3.472748 34 1 0 1.178598 6.308524 3.205832 35 1 0 -0.319279 9.997019 1.682669 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599221 4.618042 9.947930 38 1 0 1.181487 5.359938 11.990838 39 1 0 0.549064 6.204888 14.203617 40 1 0 0.635311 10.238401 12.701909 41 1 0 1.270401 9.380674 10.464061 42 1 0 4.681293 8.595167 4.962319 43 1 0 5.015481 6.929223 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823709 5.659067 5.607471 4.195884 4.770210 7 N 6.501586 5.408293 3.607151 4.006565 4.650311 8 N 5.300188 5.475175 3.704111 2.859796 3.634220 9 N 2.600468 7.604847 4.749089 4.200895 4.252279 10 N 9.343126 14.555874 11.586457 11.712372 11.627775 11 C 7.252363 5.495358 4.847932 4.596918 5.172717 12 C 5.556666 5.620061 4.973688 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618354 2.364492 2.464193 2.521483 16 C 5.019718 2.345564 3.633169 2.789979 2.478389 17 C 6.301845 1.345108 4.093970 4.176475 3.809924 18 C 7.039420 2.371748 3.628544 5.064848 4.817318 19 C 6.701979 3.619360 2.369721 4.885620 4.835411 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691256 22 C 1.769991 6.632848 4.186568 2.862903 2.980109 23 C 1.685351 8.356820 6.605691 4.426670 4.360060 24 C 2.559463 8.495989 6.070922 4.893696 4.867577 25 C 3.989952 9.716612 7.075311 6.352773 6.303237 26 C 4.677054 10.781461 8.429562 7.296397 7.211764 27 C 6.055453 11.955291 9.444492 8.636676 8.544943 28 C 6.760643 12.169633 9.299059 9.129058 9.056294 29 C 6.313200 11.243972 8.095253 8.401958 8.359096 30 C 5.005410 9.991290 6.892863 7.019039 6.992276 31 C 8.184573 13.476606 10.543410 10.553626 10.473624 32 H 8.297046 5.787346 5.420713 5.614278 6.128193 33 H 4.994114 6.004485 5.570105 2.733115 3.434790 34 H 4.728568 2.553336 4.533217 2.447052 1.973288 35 H 8.024794 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121769 7.673494 5.198258 5.086253 38 H 4.387434 10.811815 8.814651 7.138487 7.038161 39 H 6.741423 12.805435 10.470919 9.418899 9.309984 40 H 7.148842 11.607198 8.228081 9.035345 9.006352 41 H 4.959978 9.332175 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321317 3.301655 4.062582 43 H 3.917991 6.721338 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317641 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304213 2.948239 4.633136 12.044125 16 C 4.466331 3.853280 3.562977 5.554144 12.879477 17 C 5.175835 4.475801 4.551808 6.587119 13.653593 18 C 5.878885 4.697024 5.042468 6.827812 13.627425 19 C 5.858569 4.228433 4.604944 6.124823 12.875592 20 C 5.189942 3.492864 3.580414 5.033286 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459944 7.970569 6.814783 2.304412 7.769064 24 C 8.869263 8.021127 7.003905 1.338563 6.855551 25 C 10.291821 9.329589 8.367549 2.436251 5.384959 26 C 11.286650 10.495439 9.453236 3.715341 4.829049 27 C 12.605794 11.717629 10.720590 4.856419 3.506366 28 C 13.013792 11.901026 11.020351 5.057156 2.591660 29 C 12.168458 10.892653 10.111035 4.213453 3.508884 30 C 10.799143 9.570955 8.760063 2.828936 4.829961 31 C 14.417887 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585638 14.010044 34 H 4.282517 4.214524 3.689692 5.763101 13.109407 35 H 6.717991 5.601592 6.056180 7.743455 14.279671 36 H 6.272140 4.752646 4.177035 2.555344 9.723834 37 H 9.177198 8.868231 7.660482 3.341391 7.707840 38 H 11.132867 10.555517 9.428091 4.074917 5.627906 39 H 13.403222 12.623084 11.578190 5.820033 3.487771 40 H 12.667363 11.238209 10.562419 4.851949 3.491562 41 H 10.205201 8.823993 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978243 3.228777 2.077004 4.574828 11.838745 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341061 3.969519 3.594575 2.565990 1.398191 17 C 4.840386 4.971831 4.736708 3.836324 2.398410 18 C 5.238060 5.729036 5.117693 4.364875 2.800600 19 C 5.067302 5.565231 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575143 2.567058 3.605098 23 C 8.819950 7.177301 5.635655 4.726992 5.827991 24 C 9.022448 7.606585 5.685380 4.788728 5.745944 25 C 10.386096 9.031825 7.004758 6.157928 7.020538 26 C 11.494260 9.999762 8.124586 7.291090 8.226952 27 C 12.760327 11.322603 9.360018 8.550769 9.422805 28 C 13.024845 11.762100 9.617989 8.834738 9.577030 29 C 12.064688 10.958502 8.698868 7.932125 8.569136 30 C 10.721296 9.588311 7.357751 6.558975 7.239126 31 C 14.398514 13.170084 10.990356 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164562 34 H 4.487369 3.741660 3.832506 2.795766 2.180895 35 H 6.034956 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894575 6.547242 5.672514 6.789783 38 H 11.467294 9.835035 8.168954 7.337274 8.364277 39 H 13.628236 12.107551 10.241318 9.438124 10.353612 40 H 12.455448 11.499233 9.150812 8.426981 8.943109 41 H 10.016142 9.045456 6.721300 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793374 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969516 4.258898 2.988589 22 C 4.475049 5.641374 6.060755 5.465129 4.278791 23 C 6.407966 7.592675 8.190914 7.761121 6.643891 24 C 6.518113 7.594714 7.960616 7.363558 6.287373 25 C 7.821819 8.807570 9.052834 8.396674 7.400248 26 C 8.936831 9.957275 10.296922 9.712481 8.709208 27 C 10.162039 11.118609 11.366798 10.739282 9.793526 28 C 10.404167 11.260067 11.336771 10.614720 9.749944 29 C 9.470540 10.263772 10.225156 9.429954 8.605566 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763449 12.570709 12.585923 11.845109 11.033466 32 H 4.996514 5.235851 5.486083 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875456 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682865 37 H 7.263802 8.453472 9.130946 8.773119 7.671965 38 H 8.977365 10.065905 10.544654 10.049569 9.003872 39 H 11.040450 12.020248 12.329371 11.745665 10.789635 40 H 9.890996 10.587158 10.407673 9.547446 8.813573 41 H 7.487255 8.272012 8.187393 7.333485 6.476631 42 H 4.065054 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283631 6.628015 7.230456 8.675848 34 H 3.870693 4.582670 6.217559 6.558842 7.926752 35 H 6.001075 7.048096 9.122686 8.858986 9.887595 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188905 5.915341 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776043 3.502013 5.234158 5.407118 6.721369 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498071 13.747712 13.963596 12.959645 11.630602 33 H 9.530003 10.881049 11.436652 10.743296 9.373939 34 H 8.925867 10.206580 10.589873 9.770303 8.426571 35 H 11.125988 12.148528 12.065371 10.938641 9.797695 36 H 6.254019 7.325305 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874470 3.395563 2.146080 1.084159 42 H 8.317067 9.466579 9.573209 8.551176 7.264172 43 H 7.733778 8.983282 9.337810 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855338 4.163681 0.000000 34 H 11.975959 5.215714 3.842616 0.000000 35 H 13.269943 6.135918 7.332425 4.262470 0.000000 36 H 8.629826 6.780743 5.429461 4.509844 5.818836 37 H 6.599721 10.698039 7.239593 6.963515 10.046321 38 H 4.577035 12.501064 9.261626 8.836071 11.402331 39 H 2.671658 14.634852 11.600114 11.016276 13.111385 40 H 2.674216 13.300086 11.371108 10.291481 11.063144 41 H 4.594840 10.879703 8.942904 7.882159 8.945379 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712067 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327083 4.661736 2.451590 0.000000 40 H 6.543066 6.332610 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492080 10.401459 8.886588 43 H 3.318041 6.064248 7.698179 9.807379 9.053698 41 42 43 41 H 0.000000 42 H 6.520765 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662833273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000025 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3207 1121. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2525 1382. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000891 0.000000101 0.000000251 2 9 -0.000001375 -0.000001449 0.000000711 3 9 -0.000001316 -0.000000076 -0.000000606 4 8 -0.000000002 -0.000000112 0.000000062 5 1 0.000000010 -0.000000370 0.000000355 6 7 -0.000000893 0.000000149 -0.000000552 7 7 -0.000001335 0.000000161 -0.000000806 8 7 -0.000000770 0.000000281 -0.000000534 9 7 0.000000443 0.000000199 0.000000048 10 7 0.000001921 0.000000581 0.000000391 11 6 -0.000001423 0.000000095 -0.000000806 12 6 -0.000000656 0.000000248 -0.000000559 13 6 -0.000000499 0.000000386 -0.000000603 14 6 -0.000000345 -0.000000046 -0.000000164 15 6 -0.000000899 -0.000000317 -0.000000059 16 6 -0.000000937 -0.000000813 0.000000276 17 6 -0.000001348 -0.000001126 0.000000353 18 6 -0.000001705 -0.000001055 0.000000226 19 6 -0.000001713 -0.000000957 -0.000000103 20 6 -0.000001337 -0.000000335 -0.000000217 21 6 -0.000000192 0.000000082 -0.000000142 22 6 0.000000315 0.000000127 0.000000022 23 6 0.000001210 0.000000207 0.000000452 24 6 0.000000968 0.000000204 0.000000250 25 6 0.000001171 0.000000301 0.000000284 26 6 0.000001696 0.000000403 0.000000492 27 6 0.000001908 0.000000491 0.000000470 28 6 0.000001555 0.000000472 0.000000351 29 6 0.000001018 0.000000330 0.000000172 30 6 0.000000817 0.000000332 0.000000158 31 6 0.000001774 0.000000491 0.000000286 32 1 -0.000001782 0.000000029 -0.000000873 33 1 -0.000000180 0.000000292 -0.000000353 34 1 -0.000000594 -0.000000798 0.000000428 35 1 -0.000002065 -0.000001434 0.000000328 36 1 -0.000000462 0.000000086 -0.000000299 37 1 0.000001646 0.000000241 0.000000571 38 1 0.000001990 0.000000402 0.000000558 39 1 0.000002324 0.000000534 0.000000613 40 1 0.000000753 0.000000348 0.000000035 41 1 0.000000413 0.000000231 -0.000000021 42 1 -0.000000804 0.000000462 -0.000000789 43 1 -0.000000189 0.000000622 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000815 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 0.000000022 Search for a local minimum. Step number 170 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -2.00D-11 DEPred=-2.96D-12 R= 6.76D+00 Trust test= 6.76D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.86184634D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001781 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08791 0.00000 0.00000 0.00002 0.00002 -3.08789 D80 0.05415 0.00000 0.00000 0.00002 0.00002 0.05418 D81 0.06446 0.00000 0.00000 0.00003 0.00003 0.06448 D82 -3.07666 0.00000 0.00000 0.00003 0.00003 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-2.683131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722979 2 9 0 -0.353022 7.413160 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796869 5.734404 4.989639 6 7 0 5.148899 6.094980 1.614905 7 7 0 4.904317 8.154308 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246307 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323071 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054953 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061489 6.428831 12.130128 27 6 0 0.705960 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110428 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805653 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319263 9.997033 1.682658 36 1 0 2.596132 8.916410 6.601153 37 1 0 1.599215 4.618043 9.947930 38 1 0 1.181543 5.359942 11.990852 39 1 0 0.549121 6.204889 14.203632 40 1 0 0.635261 10.238395 12.701899 41 1 0 1.270349 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659066 5.607473 4.195884 4.770214 7 N 6.501583 5.408289 3.607153 4.006564 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634222 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555887 11.586459 11.712372 11.627774 11 C 7.252360 5.495355 4.847934 4.596917 5.172720 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392891 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356831 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303236 26 C 4.677054 10.781486 8.429561 7.296398 7.211768 27 C 6.055452 11.955315 9.444492 8.636676 8.544946 28 C 6.760643 12.169646 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543412 10.553626 10.473622 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994110 6.004486 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121781 7.673495 5.198259 5.086254 38 H 4.387434 10.811849 8.814649 7.138487 7.038169 39 H 6.741423 12.805467 10.470919 9.418900 9.309990 40 H 7.148842 11.607190 8.228086 9.035345 9.006344 41 H 4.959978 9.332162 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721337 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879485 17 C 5.175835 4.475797 4.551806 6.587126 13.653604 18 C 5.878885 4.697021 5.042467 6.827819 13.627437 19 C 5.858569 4.228432 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814778 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717622 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601588 6.056179 7.743463 14.279686 36 H 6.272141 4.752647 4.177037 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707837 38 H 11.132855 10.555504 9.428075 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971831 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819947 7.177297 5.635650 4.726993 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020543 26 C 11.494253 9.999753 8.124575 7.291090 8.226960 27 C 12.760321 11.322595 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239127 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789788 38 H 11.467282 9.835020 8.168937 7.337272 8.364288 39 H 13.628227 12.107540 10.241305 9.438123 10.353621 40 H 12.455456 11.499239 9.150820 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278793 23 C 6.407974 7.592685 8.190924 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287377 25 C 7.821827 8.807580 9.052845 8.396682 7.400253 26 C 8.936846 9.957295 10.296943 9.712495 8.709215 27 C 10.162053 11.118629 11.366818 10.739296 9.793533 28 C 10.404175 11.260078 11.336783 10.614729 9.749949 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763457 12.570721 12.585936 11.845118 11.033472 32 H 4.996511 5.235847 5.486081 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263811 8.453482 9.130957 8.773126 7.671969 38 H 8.977386 10.065933 10.544681 10.049587 9.003881 39 H 11.040468 12.020273 12.329397 11.745683 10.789644 40 H 9.890992 10.587153 10.407670 9.547445 8.813573 41 H 7.487247 8.272002 8.187384 7.333480 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122698 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529993 10.881040 11.436649 10.743297 9.373941 34 H 8.925883 10.206594 10.589880 9.770303 8.426570 35 H 11.126013 12.148553 12.065386 10.938644 9.797697 36 H 6.254018 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264178 43 H 7.733761 8.983267 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963524 10.046333 38 H 4.577036 12.501053 9.261610 8.836093 11.402363 39 H 2.671658 14.634844 11.600101 11.016295 13.111416 40 H 2.674216 13.300094 11.371114 10.291476 11.063139 41 H 4.594840 10.879711 8.942912 7.882151 8.945368 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492061 10.401444 8.886599 43 H 3.318042 6.064240 7.698152 9.807358 9.053708 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682327 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660855826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000023 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2431 2033. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3223 1011. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000834 0.000000133 0.000000304 2 9 -0.000001365 -0.000001472 0.000000675 3 9 -0.000001290 -0.000000064 -0.000000543 4 8 -0.000000011 -0.000000070 0.000000085 5 1 0.000000043 -0.000000362 0.000000348 6 7 -0.000001034 0.000000132 -0.000000591 7 7 -0.000001299 0.000000238 -0.000000806 8 7 -0.000000822 0.000000258 -0.000000700 9 7 0.000000449 0.000000192 0.000000046 10 7 0.000001917 0.000000580 0.000000391 11 6 -0.000001371 0.000000108 -0.000000719 12 6 -0.000000518 0.000000215 -0.000000469 13 6 -0.000000582 0.000000353 -0.000000581 14 6 -0.000000417 -0.000000010 -0.000000174 15 6 -0.000000865 -0.000000461 -0.000000019 16 6 -0.000000886 -0.000000768 0.000000283 17 6 -0.000001358 -0.000001100 0.000000398 18 6 -0.000001753 -0.000001112 0.000000225 19 6 -0.000001750 -0.000000820 -0.000000130 20 6 -0.000001281 -0.000000400 -0.000000261 21 6 -0.000000171 0.000000047 -0.000000171 22 6 0.000000315 0.000000080 0.000000084 23 6 0.000001267 0.000000215 0.000000361 24 6 0.000000935 0.000000233 0.000000262 25 6 0.000001169 0.000000326 0.000000266 26 6 0.000001712 0.000000387 0.000000421 27 6 0.000001890 0.000000468 0.000000497 28 6 0.000001560 0.000000436 0.000000326 29 6 0.000001022 0.000000384 0.000000162 30 6 0.000000846 0.000000271 0.000000104 31 6 0.000001761 0.000000526 0.000000373 32 1 -0.000001788 0.000000032 -0.000000871 33 1 -0.000000176 0.000000292 -0.000000343 34 1 -0.000000613 -0.000000787 0.000000441 35 1 -0.000002065 -0.000001439 0.000000325 36 1 -0.000000466 0.000000096 -0.000000290 37 1 0.000001658 0.000000248 0.000000550 38 1 0.000001972 0.000000414 0.000000566 39 1 0.000002315 0.000000532 0.000000611 40 1 0.000000763 0.000000350 0.000000039 41 1 0.000000421 0.000000230 -0.000000009 42 1 -0.000000800 0.000000460 -0.000000808 43 1 -0.000000168 0.000000630 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000814 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 0.000000012 Search for a local minimum. Step number 171 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 7.28D-12 DEPred=-2.68D-12 R=-2.71D+00 Trust test=-2.71D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.90352700D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000946 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 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D81 0.06448 -0.00000 0.00000 -0.00001 -0.00001 0.06447 D82 -3.07664 -0.00000 0.00000 -0.00001 -0.00001 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.880967D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353026 7.413152 1.487263 3 9 0 2.966461 10.152438 4.811430 4 8 0 2.742702 5.923939 5.048036 5 1 0 1.796876 5.734401 4.989639 6 7 0 5.148899 6.094985 1.614903 7 7 0 4.904316 8.154312 2.517141 8 7 0 4.749822 7.200363 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893853 5.982663 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246311 17 6 0 0.432550 8.101827 2.334560 18 6 0 0.407854 9.498259 2.323075 19 6 0 1.253124 10.183140 3.174631 20 6 0 2.054951 9.486345 4.035992 21 6 0 2.579154 7.838789 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061472 6.428830 12.130124 27 6 0 0.705942 6.897849 13.384419 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755668 9.173223 12.537145 30 6 0 1.110443 8.693790 11.287473 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323325 7.910854 0.474999 33 1 0 4.805657 5.068013 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319271 9.997026 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181513 5.359940 11.990844 39 1 0 0.549091 6.204888 14.203625 40 1 0 0.635288 10.238398 12.701905 41 1 0 1.270377 9.380672 10.464056 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475174 3.704112 2.859795 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252278 10 N 9.343125 14.555880 11.586459 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875089 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605692 4.426671 4.360061 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352774 6.303237 26 C 4.677054 10.781473 8.429562 7.296398 7.211766 27 C 6.055453 11.955303 9.444492 8.636676 8.544944 28 C 6.760643 12.169639 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992273 31 C 8.184572 13.476612 10.543411 10.553626 10.473623 32 H 8.297045 5.787344 5.420714 5.614277 6.128194 33 H 4.994112 6.004485 5.570106 2.733115 3.434791 34 H 4.728571 2.553337 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121774 7.673495 5.198258 5.086253 38 H 4.387434 10.811832 8.814651 7.138487 7.038165 39 H 6.741423 12.805450 10.470919 9.418900 9.309987 40 H 7.148842 11.607194 8.228083 9.035345 9.006349 41 H 4.959978 9.332169 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466331 3.853279 3.562977 5.554146 12.879480 17 C 5.175835 4.475799 4.551807 6.587123 13.653598 18 C 5.878885 4.697023 5.042467 6.827815 13.627431 19 C 5.858569 4.228432 4.604944 6.124826 12.875597 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814781 2.304412 7.769064 24 C 8.869262 8.021126 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367547 2.436251 5.384959 26 C 11.286646 10.495435 9.453232 3.715341 4.829049 27 C 12.605791 11.717626 10.720586 4.856419 3.506366 28 C 13.013791 11.901026 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111036 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417886 13.252546 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214522 3.689691 5.763104 13.109410 35 H 6.717991 5.601590 6.056179 7.743459 14.279678 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868230 7.660480 3.341391 7.707839 38 H 11.132861 10.555512 9.428084 4.074916 5.627906 39 H 13.403217 12.623079 11.578185 5.820033 3.487771 40 H 12.667366 11.238212 10.562423 4.851949 3.491562 41 H 10.205204 8.823997 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736707 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726993 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004757 6.157928 7.020541 26 C 11.494257 9.999758 8.124581 7.291090 8.226956 27 C 12.760324 11.322599 9.360013 8.550769 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932125 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487368 3.741659 3.832505 2.795766 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467288 9.835028 8.168946 7.337274 8.364282 39 H 13.628232 12.107546 10.241312 9.438124 10.353616 40 H 12.455452 11.499236 9.150816 8.426982 8.943109 41 H 10.016146 9.045459 6.721305 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190919 7.761124 6.643893 24 C 6.518116 7.594719 7.960621 7.363561 6.287375 25 C 7.821823 8.807575 9.052839 8.396677 7.400250 26 C 8.936838 9.957285 10.296932 9.712488 8.709211 27 C 10.162046 11.118619 11.366807 10.739288 9.793530 28 C 10.404171 11.260072 11.336776 10.614724 9.749947 29 C 9.470541 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027803 8.249649 7.355556 31 C 11.763452 12.570715 12.585929 11.845113 11.033469 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442754 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453477 9.130951 8.773122 7.671967 38 H 8.977375 10.065918 10.544667 10.049577 9.003876 39 H 11.040459 12.020260 12.329383 11.745674 10.789640 40 H 9.890994 10.587156 10.407672 9.547445 8.813573 41 H 7.487251 8.272007 8.187389 7.333483 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870693 4.582672 6.217563 6.558846 7.926755 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110856 43 H 2.776043 3.502011 5.234155 5.407114 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498069 13.747710 13.963595 12.959647 11.630604 33 H 9.529998 10.881045 11.436650 10.743296 9.373940 34 H 8.925874 10.206587 10.589876 9.770303 8.426571 35 H 11.126000 12.148540 12.065378 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317061 9.466574 9.573208 8.551178 7.264175 43 H 7.733770 8.983275 9.337807 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975963 5.215712 3.842615 0.000000 35 H 13.269950 6.135916 7.332426 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239591 6.963519 10.046327 38 H 4.577036 12.501059 9.261618 8.836081 11.402346 39 H 2.671658 14.634849 11.600108 11.016285 13.111400 40 H 2.674216 13.300090 11.371111 10.291479 11.063141 41 H 4.594840 10.879707 8.942908 7.882155 8.945374 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110375 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492072 10.401452 8.886593 43 H 3.318041 6.064245 7.698167 9.807369 9.053703 41 42 43 41 H 0.000000 42 H 6.520772 0.000000 43 H 6.682319 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661945736 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3344 2675. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.75D-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 0.000000880 0.000000122 0.000000258 2 9 -0.000001385 -0.000001463 0.000000690 3 9 -0.000001294 -0.000000064 -0.000000579 4 8 -0.000000012 -0.000000086 0.000000074 5 1 0.000000024 -0.000000373 0.000000354 6 7 -0.000000916 0.000000118 -0.000000599 7 7 -0.000001334 0.000000130 -0.000000768 8 7 -0.000000778 0.000000291 -0.000000610 9 7 0.000000443 0.000000211 0.000000044 10 7 0.000001917 0.000000584 0.000000401 11 6 -0.000001411 0.000000135 -0.000000787 12 6 -0.000000638 0.000000278 -0.000000474 13 6 -0.000000506 0.000000373 -0.000000602 14 6 -0.000000364 -0.000000036 -0.000000189 15 6 -0.000000915 -0.000000350 -0.000000065 16 6 -0.000000906 -0.000000784 0.000000292 17 6 -0.000001325 -0.000001121 0.000000390 18 6 -0.000001720 -0.000001061 0.000000221 19 6 -0.000001707 -0.000000933 -0.000000098 20 6 -0.000001353 -0.000000379 -0.000000245 21 6 -0.000000185 0.000000083 -0.000000147 22 6 0.000000315 0.000000096 0.000000031 23 6 0.000001221 0.000000197 0.000000428 24 6 0.000000964 0.000000216 0.000000254 25 6 0.000001170 0.000000312 0.000000279 26 6 0.000001699 0.000000387 0.000000497 27 6 0.000001901 0.000000530 0.000000487 28 6 0.000001549 0.000000470 0.000000368 29 6 0.000001009 0.000000316 0.000000201 30 6 0.000000818 0.000000337 0.000000151 31 6 0.000001791 0.000000475 0.000000240 32 1 -0.000001781 0.000000028 -0.000000883 33 1 -0.000000178 0.000000290 -0.000000357 34 1 -0.000000602 -0.000000787 0.000000429 35 1 -0.000002070 -0.000001435 0.000000323 36 1 -0.000000462 0.000000080 -0.000000294 37 1 0.000001648 0.000000236 0.000000572 38 1 0.000001990 0.000000401 0.000000555 39 1 0.000002327 0.000000532 0.000000603 40 1 0.000000755 0.000000342 0.000000027 41 1 0.000000413 0.000000228 -0.000000021 42 1 -0.000000806 0.000000449 -0.000000792 43 1 -0.000000187 0.000000628 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002327 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000020 Search for a local minimum. Step number 172 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 Trust test= 0.00D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-5.07669385D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001854 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 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2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 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0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 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0.00003 0.00003 0.06450 D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.808235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198783 5.352530 7.722978 2 9 0 -0.353019 7.413167 1.487252 3 9 0 2.966467 10.152438 4.811432 4 8 0 2.742690 5.923940 5.048033 5 1 0 1.796863 5.734406 4.989638 6 7 0 5.148898 6.094977 1.614907 7 7 0 4.904319 8.154304 2.517145 8 7 0 4.749819 7.200356 3.460386 9 7 0 1.889746 7.722705 8.747284 10 7 0 -0.115162 9.158093 15.936220 11 6 0 5.141988 7.441105 1.432341 12 6 0 4.893848 5.982655 2.904676 13 6 0 4.426360 7.547102 4.820149 14 6 0 2.929924 7.315456 5.138502 15 6 0 2.021645 8.094500 4.130969 16 6 0 1.198407 7.391231 3.246304 17 6 0 0.432557 8.101839 2.334552 18 6 0 0.407866 9.498270 2.323067 19 6 0 1.253136 10.183148 3.174627 20 6 0 2.054956 9.486349 4.035990 21 6 0 2.579148 7.838789 6.473703 22 6 0 2.214449 7.117885 7.595909 23 6 0 1.759243 5.500523 9.343260 24 6 0 1.640889 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061504 6.428832 12.130132 27 6 0 0.705976 6.897850 13.384428 28 6 0 0.550900 8.274387 13.592691 29 6 0 0.755638 9.173219 12.537140 30 6 0 1.110413 8.693788 11.287467 31 6 0 0.183577 8.762084 14.885457 32 1 0 5.323332 7.910845 0.475004 33 1 0 4.805648 5.068006 3.472753 34 1 0 1.178594 6.308536 3.205821 35 1 0 -0.319255 9.997040 1.682654 36 1 0 2.596130 8.916410 6.601153 37 1 0 1.599211 4.618043 9.947930 38 1 0 1.181572 5.359943 11.990859 39 1 0 0.549150 6.204890 14.203640 40 1 0 0.635234 10.238393 12.701894 41 1 0 1.270322 9.380668 10.464044 42 1 0 4.681293 8.595156 4.962325 43 1 0 5.015469 6.929209 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823704 5.659064 5.607474 4.195884 4.770216 7 N 6.501581 5.408287 3.607154 4.006564 4.650313 8 N 5.300183 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604858 4.749090 4.200895 4.252277 10 N 9.343125 14.555893 11.586460 11.712372 11.627773 11 C 7.252359 5.495353 4.847935 4.596917 5.172721 12 C 5.556660 5.620059 4.973691 3.037254 3.741659 13 C 4.266693 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019727 2.345564 3.633169 2.789978 2.478393 17 C 6.301856 1.345108 4.093970 4.176474 3.809928 18 C 7.039430 2.371748 3.628544 5.064847 4.817322 19 C 6.701986 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691253 22 C 1.769992 6.632856 4.186568 2.862903 2.980108 23 C 1.685351 8.356836 6.605692 4.426671 4.360061 24 C 2.559463 8.496004 6.070923 4.893696 4.867577 25 C 3.989952 9.716629 7.075313 6.352774 6.303236 26 C 4.677054 10.781498 8.429561 7.296398 7.211771 27 C 6.055452 11.955326 9.444492 8.636677 8.544948 28 C 6.760643 12.169651 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095257 8.401958 8.359089 30 C 5.005410 9.991288 6.892868 7.019039 6.992267 31 C 8.184572 13.476625 10.543412 10.553626 10.473622 32 H 8.297043 5.787339 5.420716 5.614277 6.128197 33 H 4.994108 6.004485 5.570108 2.733117 3.434795 34 H 4.728577 2.553337 4.533217 2.447050 1.973293 35 H 8.024806 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206359 3.374690 3.655264 37 H 2.418547 9.121786 7.673495 5.198259 5.086255 38 H 4.387434 10.811866 8.814648 7.138488 7.038174 39 H 6.741423 12.805482 10.470918 9.418900 9.309993 40 H 7.148842 11.607185 8.228088 9.035345 9.006341 41 H 4.959978 9.332154 5.951854 6.591662 6.598606 42 H 4.929370 6.230371 2.321319 3.301655 4.062582 43 H 3.917980 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115599 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304211 2.948239 4.633141 12.044132 16 C 4.466330 3.853276 3.562975 5.554151 12.879488 17 C 5.175833 4.475796 4.551805 6.587129 13.653609 18 C 5.878884 4.697020 5.042466 6.827822 13.627443 19 C 5.858569 4.228431 4.604943 6.124831 12.875606 20 C 5.189944 3.492864 3.580415 5.033291 12.100935 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851541 1.340486 8.896646 23 C 8.459939 7.970564 6.814777 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286638 10.495427 9.453222 3.715341 4.829049 27 C 12.605784 11.717619 10.720578 4.856419 3.506366 28 C 13.013789 11.901024 11.020348 5.057156 2.591660 29 C 12.168462 10.892659 10.111040 4.213454 3.508884 30 C 10.799148 9.570961 8.760069 2.828938 4.829960 31 C 14.417884 13.252544 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010038 34 H 4.282514 4.214518 3.689688 5.763109 13.109417 35 H 6.717990 5.601587 6.056178 7.743467 14.279693 36 H 6.272142 4.752648 4.177037 2.555344 9.723835 37 H 9.177193 8.868226 7.660476 3.341391 7.707836 38 H 11.132849 10.555498 9.428068 4.074915 5.627906 39 H 13.403207 12.623069 11.578172 5.820033 3.487771 40 H 12.667373 11.238221 10.562431 4.851951 3.491562 41 H 10.205212 8.824008 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989547 43 H 3.978243 3.228778 2.077004 4.574822 11.838738 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969518 3.594574 2.565990 1.398191 17 C 4.840382 4.971830 4.736707 3.836324 2.398410 18 C 5.238056 5.729035 5.117692 4.364875 2.800600 19 C 5.067300 5.565231 4.441378 3.859026 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605103 23 C 8.819946 7.177295 5.635649 4.726993 5.827997 24 C 9.022445 7.606580 5.685374 4.788728 5.745950 25 C 10.386093 9.031820 7.004753 6.157928 7.020545 26 C 11.494250 9.999749 8.124570 7.291089 8.226964 27 C 12.760318 11.322591 9.360004 8.550768 9.422816 28 C 13.024843 11.762096 9.617985 8.834738 9.577037 29 C 12.064694 10.958505 8.698874 7.932127 8.569137 30 C 10.721302 9.588316 7.357758 6.558977 7.239126 31 C 14.398512 13.170080 10.990352 10.229286 10.930836 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487364 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645527 7.894570 6.547236 5.672515 6.789790 38 H 11.467276 9.835013 8.168929 7.337271 8.364293 39 H 13.628223 12.107534 10.241299 9.438123 10.353626 40 H 12.455459 11.499243 9.150825 8.426984 8.943107 41 H 10.016155 9.045468 6.721317 5.948175 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988591 22 C 4.475056 5.641382 6.060762 5.465135 4.278794 23 C 6.407978 7.592689 8.190928 7.761131 6.643897 24 C 6.518123 7.594728 7.960630 7.363568 6.287379 25 C 7.821830 8.807585 9.052849 8.396685 7.400255 26 C 8.936854 9.957305 10.296952 9.712502 8.709219 27 C 10.162060 11.118638 11.366827 10.739302 9.793537 28 C 10.404179 11.260083 11.336788 10.614733 9.749952 29 C 9.470541 10.263773 10.225159 9.429958 8.605569 30 C 8.146452 8.998032 9.027803 8.249650 7.355557 31 C 11.763460 12.570726 12.585941 11.845122 11.033474 32 H 4.996510 5.235846 5.486079 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263814 8.453487 9.130961 8.773129 7.671971 38 H 8.977396 10.065946 10.544694 10.049595 9.003885 39 H 11.040477 12.020285 12.329409 11.745691 10.789649 40 H 9.890989 10.587149 10.407666 9.547443 8.813573 41 H 7.487243 8.271995 8.187379 7.333476 6.476627 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358258 33 H 4.651907 5.283629 6.628009 7.230451 8.675843 34 H 3.870695 4.582676 6.217571 6.558852 7.926762 35 H 6.001078 7.048105 9.122703 8.859002 9.887614 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110852 43 H 2.776042 3.502007 5.234147 5.407107 6.721359 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498062 13.747705 13.963595 12.959651 11.630608 33 H 9.529988 10.881036 11.436647 10.743298 9.373943 34 H 8.925890 10.206601 10.589883 9.770302 8.426569 35 H 11.126024 12.148564 12.065392 10.938644 9.797696 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219587 5.268025 5.307095 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317049 9.466563 9.573205 8.551184 7.264182 43 H 7.733753 8.983259 9.337802 8.524622 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855332 4.163681 0.000000 34 H 11.975970 5.215709 3.842615 0.000000 35 H 13.269965 6.135912 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698035 7.239587 6.963527 10.046338 38 H 4.577036 12.501048 9.261602 8.836103 11.402379 39 H 2.671658 14.634840 11.600095 11.016304 13.111431 40 H 2.674216 13.300097 11.371117 10.291473 11.063135 41 H 4.594839 10.879716 8.942916 7.882145 8.945361 42 H 10.896140 4.584381 3.830807 4.536831 6.142231 43 H 10.712059 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332607 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492051 10.401437 8.886605 43 H 3.318042 6.064237 7.698139 9.807348 9.053714 41 42 43 41 H 0.000000 42 H 6.520788 0.000000 43 H 6.682336 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660367334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000025 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2668 625. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2486 1738. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000826 0.000000142 0.000000337 2 9 -0.000001369 -0.000001480 0.000000666 3 9 -0.000001266 -0.000000037 -0.000000518 4 8 -0.000000012 -0.000000072 0.000000083 5 1 0.000000046 -0.000000362 0.000000345 6 7 -0.000001033 0.000000140 -0.000000590 7 7 -0.000001298 0.000000246 -0.000000811 8 7 -0.000000819 0.000000260 -0.000000703 9 7 0.000000448 0.000000152 0.000000055 10 7 0.000001921 0.000000575 0.000000380 11 6 -0.000001371 0.000000099 -0.000000720 12 6 -0.000000521 0.000000205 -0.000000474 13 6 -0.000000586 0.000000346 -0.000000568 14 6 -0.000000429 -0.000000001 -0.000000154 15 6 -0.000000837 -0.000000521 0.000000002 16 6 -0.000000887 -0.000000760 0.000000275 17 6 -0.000001364 -0.000001112 0.000000404 18 6 -0.000001795 -0.000001190 0.000000185 19 6 -0.000001753 -0.000000637 -0.000000133 20 6 -0.000001267 -0.000000475 -0.000000249 21 6 -0.000000179 0.000000038 -0.000000146 22 6 0.000000318 0.000000090 0.000000078 23 6 0.000001271 0.000000227 0.000000340 24 6 0.000000940 0.000000253 0.000000237 25 6 0.000001170 0.000000318 0.000000263 26 6 0.000001718 0.000000392 0.000000402 27 6 0.000001895 0.000000435 0.000000483 28 6 0.000001564 0.000000428 0.000000311 29 6 0.000001029 0.000000401 0.000000133 30 6 0.000000849 0.000000257 0.000000093 31 6 0.000001743 0.000000550 0.000000436 32 1 -0.000001789 0.000000031 -0.000000868 33 1 -0.000000176 0.000000292 -0.000000344 34 1 -0.000000615 -0.000000787 0.000000441 35 1 -0.000002067 -0.000001430 0.000000322 36 1 -0.000000466 0.000000086 -0.000000291 37 1 0.000001663 0.000000265 0.000000539 38 1 0.000001966 0.000000422 0.000000568 39 1 0.000002309 0.000000530 0.000000616 40 1 0.000000766 0.000000356 0.000000044 41 1 0.000000424 0.000000228 -0.000000001 42 1 -0.000000798 0.000000465 -0.000000810 43 1 -0.000000169 0.000000633 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000814 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 0.000000019 Search for a local minimum. Step number 173 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -5.96D-11 DEPred=-2.81D-12 R= 2.12D+01 Trust test= 2.12D+01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.84926089D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001647 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.06450 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07662 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.313504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353024 7.413153 1.487262 3 9 0 2.966462 10.152438 4.811430 4 8 0 2.742700 5.923940 5.048035 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749821 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904673 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334559 18 6 0 0.407855 9.498260 2.323074 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054951 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061476 6.428830 12.130124 27 6 0 0.705946 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755664 9.173222 12.537144 30 6 0 1.110440 8.693790 11.287472 31 6 0 0.183574 8.762086 14.885455 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805655 5.068012 3.472751 34 1 0 1.178597 6.308528 3.205827 35 1 0 -0.319270 9.997027 1.682663 36 1 0 2.596134 8.916410 6.601154 37 1 0 1.599216 4.618042 9.947930 38 1 0 1.181520 5.359940 11.990846 39 1 0 0.549097 6.204889 14.203626 40 1 0 0.635282 10.238398 12.701903 41 1 0 1.270370 9.380672 10.464055 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015476 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823706 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408290 3.607153 4.006565 4.650312 8 N 5.300186 5.475173 3.704113 2.859795 3.634220 9 N 2.600468 7.604852 4.749090 4.200895 4.252279 10 N 9.343125 14.555882 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556663 5.620059 4.973689 3.037253 3.741655 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605691 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781476 8.429561 7.296397 7.211767 27 C 6.055453 11.955306 9.444492 8.636676 8.544945 28 C 6.760643 12.169641 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992273 31 C 8.184572 13.476614 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614277 6.128194 33 H 4.994111 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121776 7.673494 5.198258 5.086254 38 H 4.387434 10.811836 8.814650 7.138487 7.038166 39 H 6.741423 12.805454 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332168 5.951849 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562552 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853278 3.562976 5.554147 12.879482 17 C 5.175834 4.475799 4.551806 6.587124 13.653600 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858569 4.228433 4.604944 6.124826 12.875598 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869261 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111037 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743460 14.279680 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707839 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238213 10.562424 4.851949 3.491562 41 H 10.205205 8.823999 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989549 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526784 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177298 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577033 29 C 12.064690 10.958503 8.698870 7.932126 8.569137 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835026 8.168944 7.337273 8.364284 39 H 13.628231 12.107544 10.241311 9.438124 10.353617 40 H 12.455452 11.499236 9.150817 8.426982 8.943109 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407971 7.592680 8.190920 7.761125 6.643893 24 C 6.518117 7.594720 7.960622 7.363562 6.287376 25 C 7.821824 8.807576 9.052840 8.396678 7.400251 26 C 8.936840 9.957287 10.296934 9.712489 8.709212 27 C 10.162048 11.118621 11.366810 10.739290 9.793530 28 C 10.404172 11.260074 11.336778 10.614725 9.749947 29 C 9.470541 10.263773 10.225157 9.429956 8.605567 30 C 8.146453 8.998033 9.027803 8.249649 7.355556 31 C 11.763454 12.570716 12.585931 11.845114 11.033470 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682865 37 H 7.263807 8.453477 9.130952 8.773123 7.671967 38 H 8.977378 10.065922 10.544669 10.049579 9.003877 39 H 11.040461 12.020263 12.329386 11.745675 10.789641 40 H 9.890994 10.587155 10.407671 9.547445 8.813573 41 H 7.487251 8.272006 8.187388 7.333482 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628012 7.230453 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048100 9.122692 8.858993 9.887603 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776042 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630605 33 H 9.529996 10.881044 11.436650 10.743296 9.373940 34 H 8.925876 10.206588 10.589877 9.770303 8.426571 35 H 11.126002 12.148542 12.065379 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317060 9.466573 9.573208 8.551179 7.264176 43 H 7.733768 8.983273 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842614 0.000000 35 H 13.269952 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698037 7.239590 6.963520 10.046327 38 H 4.577036 12.501057 9.261616 8.836084 11.402349 39 H 2.671658 14.634848 11.600106 11.016287 13.111403 40 H 2.674216 13.300090 11.371111 10.291478 11.063141 41 H 4.594840 10.879708 8.942908 7.882154 8.945372 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492070 10.401451 8.886594 43 H 3.318041 6.064244 7.698164 9.807367 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662033643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2839 2593. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.14D-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 0.000000881 0.000000110 0.000000288 2 9 -0.000001382 -0.000001459 0.000000699 3 9 -0.000001282 -0.000000044 -0.000000575 4 8 -0.000000008 -0.000000098 0.000000070 5 1 0.000000013 -0.000000376 0.000000352 6 7 -0.000000896 0.000000148 -0.000000571 7 7 -0.000001332 0.000000145 -0.000000793 8 7 -0.000000774 0.000000286 -0.000000546 9 7 0.000000439 0.000000158 0.000000063 10 7 0.000001925 0.000000576 0.000000377 11 6 -0.000001422 0.000000099 -0.000000808 12 6 -0.000000653 0.000000261 -0.000000531 13 6 -0.000000496 0.000000378 -0.000000593 14 6 -0.000000357 -0.000000035 -0.000000163 15 6 -0.000000891 -0.000000390 -0.000000044 16 6 -0.000000928 -0.000000784 0.000000275 17 6 -0.000001335 -0.000001143 0.000000377 18 6 -0.000001754 -0.000001153 0.000000181 19 6 -0.000001714 -0.000000739 -0.000000107 20 6 -0.000001332 -0.000000446 -0.000000209 21 6 -0.000000200 0.000000074 -0.000000121 22 6 0.000000316 0.000000130 0.000000025 23 6 0.000001217 0.000000216 0.000000421 24 6 0.000000975 0.000000237 0.000000216 25 6 0.000001173 0.000000297 0.000000280 26 6 0.000001701 0.000000405 0.000000476 27 6 0.000001912 0.000000465 0.000000461 28 6 0.000001560 0.000000460 0.000000333 29 6 0.000001024 0.000000344 0.000000147 30 6 0.000000821 0.000000319 0.000000147 31 6 0.000001757 0.000000515 0.000000349 32 1 -0.000001781 0.000000030 -0.000000879 33 1 -0.000000179 0.000000291 -0.000000355 34 1 -0.000000597 -0.000000791 0.000000427 35 1 -0.000002070 -0.000001421 0.000000323 36 1 -0.000000460 0.000000072 -0.000000300 37 1 0.000001650 0.000000256 0.000000559 38 1 0.000001983 0.000000409 0.000000560 39 1 0.000002317 0.000000533 0.000000616 40 1 0.000000756 0.000000353 0.000000040 41 1 0.000000416 0.000000227 -0.000000011 42 1 -0.000000803 0.000000458 -0.000000791 43 1 -0.000000189 0.000000627 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000815 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 174 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -8.64D-12 DEPred=-2.31D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.66580968D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000875 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 0.00000 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0.06449 D82 -3.07665 0.00000 0.00000 0.00001 0.00001 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.844189D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413161 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989638 6 7 0 5.148898 6.094980 1.614905 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547104 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101834 2.334555 18 6 0 0.407861 9.498266 2.323071 19 6 0 1.253131 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061491 6.428831 12.130129 27 6 0 0.705962 6.897850 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755651 9.173221 12.537142 30 6 0 1.110426 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475002 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997034 1.682658 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181548 5.359942 11.990853 39 1 0 0.549125 6.204889 14.203633 40 1 0 0.635256 10.238395 12.701899 41 1 0 1.270345 9.380670 10.464049 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501583 5.408288 3.607153 4.006565 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555888 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596918 5.172720 12 C 5.556662 5.620059 4.973690 3.037253 3.741657 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303237 26 C 4.677054 10.781488 8.429561 7.296398 7.211769 27 C 6.055452 11.955317 9.444492 8.636676 8.544947 28 C 6.760643 12.169647 9.299060 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476620 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121781 7.673495 5.198258 5.086254 38 H 4.387434 10.811852 8.814649 7.138487 7.038170 39 H 6.741423 12.805469 10.470918 9.418900 9.309991 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598610 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466330 3.853277 3.562976 5.554149 12.879485 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697021 5.042467 6.827819 13.627438 19 C 5.858569 4.228432 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495431 9.453226 3.715341 4.829049 27 C 12.605787 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763107 13.109415 35 H 6.717990 5.601588 6.056179 7.743464 14.279687 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707837 38 H 11.132854 10.555504 9.428074 4.074915 5.627906 39 H 13.403211 12.623073 11.578177 5.820033 3.487771 40 H 12.667370 11.238218 10.562428 4.851950 3.491562 41 H 10.205209 8.824003 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819947 7.177297 5.635650 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004754 6.157928 7.020543 26 C 11.494252 9.999753 8.124575 7.291090 8.226961 27 C 12.760320 11.322594 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239126 31 C 14.398512 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034953 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789788 38 H 11.467281 9.835019 8.168936 7.337272 8.364288 39 H 13.628227 12.107539 10.241304 9.438123 10.353622 40 H 12.455456 11.499240 9.150821 8.426983 8.943108 41 H 10.016152 9.045464 6.721312 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278793 23 C 6.407974 7.592685 8.190924 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287377 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936847 9.957297 10.296944 9.712496 8.709215 27 C 10.162054 11.118630 11.366819 10.739296 9.793534 28 C 10.404176 11.260079 11.336783 10.614729 9.749949 29 C 9.470541 10.263773 10.225158 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763457 12.570721 12.585936 11.845118 11.033472 32 H 4.996511 5.235847 5.486080 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453482 9.130957 8.773126 7.671969 38 H 8.977387 10.065935 10.544682 10.049588 9.003881 39 H 11.040470 12.020275 12.329398 11.745684 10.789645 40 H 9.890991 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272000 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926759 35 H 6.001077 7.048103 9.122698 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881039 11.436648 10.743297 9.373942 34 H 8.925884 10.206595 10.589881 9.770303 8.426570 35 H 11.126014 12.148554 12.065386 10.938644 9.797696 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264179 43 H 7.733760 8.983266 9.337804 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046333 38 H 4.577036 12.501052 9.261609 8.836094 11.402365 39 H 2.671658 14.634844 11.600100 11.016296 13.111418 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879712 8.942913 7.882150 8.945367 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492060 10.401443 8.886600 43 H 3.318042 6.064240 7.698150 9.807357 9.053709 41 42 43 41 H 0.000000 42 H 6.520781 0.000000 43 H 6.682329 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661071167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000011 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3008 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.74D-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 0.000000835 0.000000122 0.000000338 2 9 -0.000001373 -0.000001476 0.000000671 3 9 -0.000001295 -0.000000055 -0.000000552 4 8 -0.000000013 -0.000000089 0.000000075 5 1 0.000000040 -0.000000363 0.000000347 6 7 -0.000000999 0.000000127 -0.000000578 7 7 -0.000001308 0.000000219 -0.000000804 8 7 -0.000000805 0.000000263 -0.000000672 9 7 0.000000447 0.000000129 0.000000068 10 7 0.000001925 0.000000572 0.000000370 11 6 -0.000001386 0.000000118 -0.000000733 12 6 -0.000000557 0.000000220 -0.000000482 13 6 -0.000000558 0.000000360 -0.000000588 14 6 -0.000000411 -0.000000007 -0.000000141 15 6 -0.000000843 -0.000000470 -0.000000004 16 6 -0.000000891 -0.000000773 0.000000286 17 6 -0.000001380 -0.000001140 0.000000380 18 6 -0.000001798 -0.000001202 0.000000170 19 6 -0.000001732 -0.000000591 -0.000000114 20 6 -0.000001245 -0.000000490 -0.000000211 21 6 -0.000000191 0.000000040 -0.000000135 22 6 0.000000318 0.000000124 0.000000063 23 6 0.000001262 0.000000238 0.000000356 24 6 0.000000946 0.000000253 0.000000223 25 6 0.000001172 0.000000306 0.000000266 26 6 0.000001716 0.000000406 0.000000398 27 6 0.000001902 0.000000401 0.000000468 28 6 0.000001570 0.000000430 0.000000293 29 6 0.000001037 0.000000412 0.000000106 30 6 0.000000847 0.000000253 0.000000102 31 6 0.000001729 0.000000564 0.000000476 32 1 -0.000001786 0.000000032 -0.000000874 33 1 -0.000000177 0.000000291 -0.000000348 34 1 -0.000000609 -0.000000793 0.000000437 35 1 -0.000002070 -0.000001422 0.000000319 36 1 -0.000000464 0.000000079 -0.000000296 37 1 0.000001661 0.000000272 0.000000535 38 1 0.000001967 0.000000424 0.000000571 39 1 0.000002306 0.000000533 0.000000625 40 1 0.000000764 0.000000361 0.000000052 41 1 0.000000423 0.000000229 0.000000001 42 1 -0.000000800 0.000000460 -0.000000806 43 1 -0.000000176 0.000000632 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002306 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000020 Search for a local minimum. Step number 175 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 Trust test= 0.00D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.50070755D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001630 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 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2.01141 0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 -0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 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0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00002 -0.00002 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05416 D81 0.06449 -0.00000 0.00000 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0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.210451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198793 5.352530 7.722980 2 9 0 -0.353027 7.413148 1.487267 3 9 0 2.966460 10.152437 4.811430 4 8 0 2.742705 5.923939 5.048036 5 1 0 1.796879 5.734400 4.989639 6 7 0 5.148899 6.094987 1.614902 7 7 0 4.904315 8.154314 2.517140 8 7 0 4.749822 7.200365 3.460382 9 7 0 1.889751 7.722705 8.747284 10 7 0 -0.115168 9.158097 15.936215 11 6 0 5.141984 7.441115 1.432336 12 6 0 4.893854 5.982665 2.904671 13 6 0 4.426365 7.547110 4.820145 14 6 0 2.929932 7.315456 5.138503 15 6 0 2.021645 8.094495 4.130972 16 6 0 1.198407 7.391221 3.246313 17 6 0 0.432549 8.101824 2.334563 18 6 0 0.407851 9.498256 2.323078 19 6 0 1.253121 10.183138 3.174632 20 6 0 2.054949 9.486343 4.035992 21 6 0 2.579155 7.838788 6.473704 22 6 0 2.214458 7.117885 7.595910 23 6 0 1.759249 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061462 6.428830 12.130121 27 6 0 0.705933 6.897849 13.384416 28 6 0 0.550897 8.274390 13.592688 29 6 0 0.755676 9.173224 12.537146 30 6 0 1.110453 8.693791 11.287474 31 6 0 0.183572 8.762087 14.885453 32 1 0 5.323323 7.910856 0.474997 33 1 0 4.805659 5.068015 3.472749 34 1 0 1.178597 6.308525 3.205830 35 1 0 -0.319276 9.997021 1.682667 36 1 0 2.596136 8.916409 6.601154 37 1 0 1.599220 4.618042 9.947930 38 1 0 1.181496 5.359939 11.990840 39 1 0 0.549073 6.204888 14.203620 40 1 0 0.635304 10.238400 12.701908 41 1 0 1.270393 9.380673 10.464060 42 1 0 4.681293 8.595166 4.962319 43 1 0 5.015480 6.929222 5.502403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045711 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823708 5.659066 5.607471 4.195884 4.770211 7 N 6.501585 5.408292 3.607152 4.006565 4.650311 8 N 5.300188 5.475174 3.704112 2.859795 3.634220 9 N 2.600468 7.604849 4.749089 4.200895 4.252279 10 N 9.343125 14.555877 11.586458 11.712372 11.627775 11 C 7.252363 5.495357 4.847932 4.596918 5.172718 12 C 5.556665 5.620060 4.973688 3.037253 3.741654 13 C 4.266698 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618354 2.364492 2.464193 2.521483 16 C 5.019719 2.345564 3.633169 2.789979 2.478389 17 C 6.301847 1.345108 4.093970 4.176475 3.809924 18 C 7.039422 2.371748 3.628544 5.064848 4.817319 19 C 6.701980 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691255 22 C 1.769991 6.632849 4.186568 2.862903 2.980109 23 C 1.685351 8.356822 6.605691 4.426671 4.360060 24 C 2.559463 8.495991 6.070922 4.893696 4.867577 25 C 3.989952 9.716614 7.075311 6.352773 6.303237 26 C 4.677054 10.781466 8.429562 7.296397 7.211765 27 C 6.055452 11.955296 9.444492 8.636676 8.544944 28 C 6.760643 12.169636 9.299059 9.129058 9.056294 29 C 6.313199 11.243973 8.095253 8.401958 8.359096 30 C 5.005410 9.991291 6.892863 7.019039 6.992275 31 C 8.184573 13.476609 10.543410 10.553626 10.473624 32 H 8.297046 5.787345 5.420714 5.614278 6.128194 33 H 4.994113 6.004485 5.570105 2.733115 3.434790 34 H 4.728569 2.553336 4.533217 2.447052 1.973288 35 H 8.024795 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121771 7.673494 5.198258 5.086253 38 H 4.387434 10.811821 8.814651 7.138487 7.038163 39 H 6.741423 12.805441 10.470919 9.418899 9.309985 40 H 7.148842 11.607197 8.228081 9.035345 9.006351 41 H 4.959978 9.332174 5.951847 6.591663 6.598619 42 H 4.929375 6.230372 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562553 14.362255 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304213 2.948239 4.633137 12.044126 16 C 4.466331 3.853280 3.562977 5.554145 12.879478 17 C 5.175835 4.475800 4.551807 6.587121 13.653595 18 C 5.878885 4.697024 5.042468 6.827813 13.627427 19 C 5.858569 4.228433 4.604944 6.124824 12.875594 20 C 5.189942 3.492864 3.580414 5.033287 12.100928 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459943 7.970568 6.814782 2.304412 7.769064 24 C 8.869263 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329589 8.367548 2.436251 5.384959 26 C 11.286648 10.495437 9.453235 3.715341 4.829049 27 C 12.605793 11.717628 10.720589 4.856419 3.506366 28 C 13.013792 11.901026 11.020351 5.057156 2.591660 29 C 12.168458 10.892654 10.111035 4.213453 3.508884 30 C 10.799143 9.570955 8.760064 2.828937 4.829961 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585637 14.010043 34 H 4.282516 4.214523 3.689691 5.763102 13.109408 35 H 6.717991 5.601591 6.056180 7.743457 14.279674 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660481 3.341391 7.707839 38 H 11.132865 10.555515 9.428088 4.074917 5.627906 39 H 13.403220 12.623082 11.578188 5.820033 3.487771 40 H 12.667364 11.238210 10.562420 4.851949 3.491562 41 H 10.205202 8.823994 8.118601 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989550 43 H 3.978243 3.228777 2.077004 4.574827 11.838744 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067302 5.565231 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575143 2.567058 3.605099 23 C 8.819950 7.177300 5.635654 4.726992 5.827991 24 C 9.022448 7.606584 5.685379 4.788728 5.745945 25 C 10.386095 9.031824 7.004757 6.157928 7.020539 26 C 11.494259 9.999761 8.124584 7.291090 8.226954 27 C 12.760326 11.322601 9.360016 8.550769 9.422806 28 C 13.024845 11.762099 9.617988 8.834738 9.577031 29 C 12.064689 10.958502 8.698869 7.932125 8.569136 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398513 13.170083 10.990355 10.229285 10.930830 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164562 34 H 4.487369 3.741659 3.832506 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894574 6.547241 5.672514 6.789784 38 H 11.467292 9.835032 8.168951 7.337274 8.364279 39 H 13.628235 12.107549 10.241316 9.438124 10.353613 40 H 12.455449 11.499234 9.150813 8.426981 8.943109 41 H 10.016144 9.045457 6.721301 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475050 5.641375 6.060756 5.465130 4.278791 23 C 6.407968 7.592676 8.190916 7.761122 6.643892 24 C 6.518114 7.594716 7.960618 7.363559 6.287374 25 C 7.821820 8.807572 9.052836 8.396675 7.400249 26 C 8.936834 9.957279 10.296926 9.712484 8.709209 27 C 10.162042 11.118613 11.366802 10.739284 9.793527 28 C 10.404169 11.260069 11.336773 10.614722 9.749945 29 C 9.470541 10.263772 10.225157 9.429955 8.605567 30 C 8.146454 8.998033 9.027803 8.249649 7.355556 31 C 11.763450 12.570712 12.585926 11.845111 11.033468 32 H 4.996513 5.235850 5.486083 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682865 37 H 7.263804 8.453474 9.130948 8.773120 7.671965 38 H 8.977369 10.065910 10.544658 10.049572 9.003873 39 H 11.040453 12.020252 12.329376 11.745668 10.789637 40 H 9.890996 10.587158 10.407673 9.547446 8.813573 41 H 7.487254 8.272011 8.187392 7.333485 6.476631 42 H 4.065054 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283630 6.628014 7.230455 8.675847 34 H 3.870693 4.582671 6.217561 6.558844 7.926753 35 H 6.001075 7.048097 9.122688 8.858988 9.887598 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188906 5.915340 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108011 5.916500 7.110857 43 H 2.776043 3.502012 5.234157 5.407116 6.721368 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498070 13.747711 13.963596 12.959645 11.630603 33 H 9.530001 10.881047 11.436651 10.743295 9.373939 34 H 8.925870 10.206582 10.589874 9.770303 8.426571 35 H 11.125993 12.148533 12.065374 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317065 9.466577 9.573209 8.551176 7.264173 43 H 7.733775 8.983279 9.337809 8.524616 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855337 4.163681 0.000000 34 H 11.975961 5.215713 3.842615 0.000000 35 H 13.269947 6.135917 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429461 4.509844 5.818837 37 H 6.599721 10.698038 7.239592 6.963516 10.046323 38 H 4.577036 12.501062 9.261623 8.836075 11.402336 39 H 2.671658 14.634851 11.600112 11.016280 13.111391 40 H 2.674216 13.300087 11.371109 10.291480 11.063144 41 H 4.594840 10.879704 8.942905 7.882158 8.945378 42 H 10.896144 4.584380 3.830807 4.536833 6.142231 43 H 10.712066 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543066 6.332610 4.960174 4.304857 0.000000 41 H 4.110374 4.801789 4.301775 4.958854 2.479314 42 H 2.671490 7.083290 8.492077 10.401457 8.886590 43 H 3.318041 6.064247 7.698175 9.807376 9.053699 41 42 43 41 H 0.000000 42 H 6.520767 0.000000 43 H 6.682314 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662541742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3400 2697. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.20D-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 0.000000888 0.000000103 0.000000254 2 9 -0.000001373 -0.000001447 0.000000712 3 9 -0.000001307 -0.000000068 -0.000000598 4 8 -0.000000002 -0.000000105 0.000000068 5 1 0.000000010 -0.000000372 0.000000354 6 7 -0.000000902 0.000000151 -0.000000561 7 7 -0.000001331 0.000000156 -0.000000801 8 7 -0.000000777 0.000000281 -0.000000538 9 7 0.000000442 0.000000198 0.000000045 10 7 0.000001922 0.000000580 0.000000389 11 6 -0.000001419 0.000000093 -0.000000809 12 6 -0.000000645 0.000000256 -0.000000548 13 6 -0.000000501 0.000000381 -0.000000601 14 6 -0.000000347 -0.000000039 -0.000000169 15 6 -0.000000908 -0.000000342 -0.000000061 16 6 -0.000000938 -0.000000797 0.000000270 17 6 -0.000001334 -0.000001123 0.000000368 18 6 -0.000001713 -0.000001080 0.000000224 19 6 -0.000001722 -0.000000924 -0.000000113 20 6 -0.000001336 -0.000000355 -0.000000218 21 6 -0.000000191 0.000000081 -0.000000145 22 6 0.000000314 0.000000122 0.000000031 23 6 0.000001213 0.000000203 0.000000440 24 6 0.000000968 0.000000217 0.000000245 25 6 0.000001172 0.000000305 0.000000283 26 6 0.000001694 0.000000400 0.000000497 27 6 0.000001905 0.000000500 0.000000475 28 6 0.000001555 0.000000469 0.000000349 29 6 0.000001016 0.000000326 0.000000178 30 6 0.000000818 0.000000334 0.000000157 31 6 0.000001776 0.000000490 0.000000283 32 1 -0.000001782 0.000000029 -0.000000874 33 1 -0.000000179 0.000000291 -0.000000353 34 1 -0.000000595 -0.000000793 0.000000428 35 1 -0.000002064 -0.000001432 0.000000329 36 1 -0.000000461 0.000000084 -0.000000299 37 1 0.000001646 0.000000237 0.000000573 38 1 0.000001989 0.000000400 0.000000557 39 1 0.000002323 0.000000534 0.000000610 40 1 0.000000755 0.000000347 0.000000034 41 1 0.000000414 0.000000230 -0.000000020 42 1 -0.000000804 0.000000460 -0.000000790 43 1 -0.000000188 0.000000623 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000815 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 0.000000019 Search for a local minimum. Step number 176 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.91D-11 DEPred=-2.21D-12 R=-8.64D+00 Trust test=-8.64D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.31887094D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001470 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 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2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 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0.00002 0.00002 0.06448 D82 -3.07666 0.00000 0.00000 0.00002 0.00002 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.867689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722979 2 9 0 -0.353023 7.413160 1.487258 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742696 5.923940 5.048034 5 1 0 1.796869 5.734404 4.989639 6 7 0 5.148899 6.094981 1.614905 7 7 0 4.904317 8.154308 2.517143 8 7 0 4.749821 7.200359 3.460384 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141986 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391227 3.246307 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407860 9.498265 2.323071 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054953 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214453 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061488 6.428831 12.130128 27 6 0 0.705959 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755653 9.173221 12.537142 30 6 0 1.110429 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805653 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205825 35 1 0 -0.319263 9.997033 1.682659 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599215 4.618043 9.947930 38 1 0 1.181543 5.359942 11.990851 39 1 0 0.549120 6.204889 14.203632 40 1 0 0.635261 10.238396 12.701899 41 1 0 1.270349 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015473 6.929214 5.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823706 5.659066 5.607473 4.195884 4.770214 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555886 11.586459 11.712372 11.627774 11 C 7.252361 5.495354 4.847934 4.596918 5.172720 12 C 5.556662 5.620060 4.973690 3.037254 3.741657 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039427 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392891 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356831 6.605692 4.426671 4.360061 24 C 2.559463 8.495999 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303236 26 C 4.677054 10.781486 8.429561 7.296398 7.211768 27 C 6.055452 11.955315 9.444492 8.636676 8.544946 28 C 6.760643 12.169645 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543412 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994110 6.004486 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121781 7.673495 5.198259 5.086254 38 H 4.387434 10.811849 8.814649 7.138487 7.038169 39 H 6.741423 12.805466 10.470919 9.418900 9.309990 40 H 7.148842 11.607190 8.228085 9.035345 9.006345 41 H 4.959978 9.332162 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879484 17 C 5.175834 4.475797 4.551806 6.587126 13.653604 18 C 5.878885 4.697021 5.042467 6.827819 13.627437 19 C 5.858569 4.228432 4.604944 6.124829 12.875601 20 C 5.189944 3.492864 3.580415 5.033290 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851542 1.340486 8.896646 23 C 8.459941 7.970566 6.814779 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717622 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601588 6.056179 7.743463 14.279686 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707837 38 H 11.132855 10.555505 9.428076 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824002 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635651 4.726993 5.827995 24 C 9.022446 7.606582 5.685376 4.788728 5.745948 25 C 10.386094 9.031822 7.004755 6.157928 7.020543 26 C 11.494253 9.999753 8.124576 7.291090 8.226960 27 C 12.760321 11.322595 9.360009 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894571 6.547238 5.672515 6.789787 38 H 11.467282 9.835021 8.168937 7.337272 8.364288 39 H 13.628227 12.107540 10.241305 9.438123 10.353621 40 H 12.455456 11.499239 9.150820 8.426983 8.943108 41 H 10.016151 9.045464 6.721311 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641379 6.060760 5.465133 4.278793 23 C 6.407974 7.592684 8.190924 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287377 25 C 7.821827 8.807580 9.052844 8.396681 7.400252 26 C 8.936846 9.957295 10.296942 9.712495 8.709215 27 C 10.162053 11.118629 11.366818 10.739295 9.793533 28 C 10.404175 11.260078 11.336782 10.614729 9.749949 29 C 9.470541 10.263773 10.225158 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763456 12.570720 12.585935 11.845118 11.033472 32 H 4.996511 5.235847 5.486081 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263811 8.453482 9.130957 8.773126 7.671969 38 H 8.977386 10.065932 10.544680 10.049586 9.003881 39 H 11.040468 12.020273 12.329396 11.745682 10.789644 40 H 9.890992 10.587153 10.407669 9.547445 8.813573 41 H 7.487247 8.272002 8.187384 7.333480 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283630 6.628011 7.230452 8.675845 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122697 8.858997 9.887608 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407111 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529993 10.881040 11.436649 10.743297 9.373942 34 H 8.925882 10.206594 10.589880 9.770303 8.426570 35 H 11.126012 12.148552 12.065385 10.938644 9.797696 36 H 6.254018 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317055 9.466569 9.573206 8.551181 7.264178 43 H 7.733762 8.983267 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975966 5.215710 3.842615 0.000000 35 H 13.269958 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963523 10.046333 38 H 4.577036 12.501053 9.261610 8.836092 11.402362 39 H 2.671658 14.634845 11.600102 11.016295 13.111416 40 H 2.674216 13.300094 11.371114 10.291476 11.063139 41 H 4.594840 10.879711 8.942912 7.882151 8.945368 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110378 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492061 10.401444 8.886599 43 H 3.318042 6.064240 7.698153 9.807359 9.053708 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682327 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660964796 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000019 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2888 548. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2844 1374. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000839 0.000000126 0.000000305 2 9 -0.000001370 -0.000001471 0.000000671 3 9 -0.000001244 -0.000000021 -0.000000508 4 8 -0.000000016 -0.000000055 0.000000090 5 1 0.000000039 -0.000000376 0.000000347 6 7 -0.000001014 0.000000098 -0.000000630 7 7 -0.000001310 0.000000166 -0.000000768 8 7 -0.000000807 0.000000300 -0.000000739 9 7 0.000000451 0.000000196 0.000000042 10 7 0.000001916 0.000000582 0.000000396 11 6 -0.000001379 0.000000164 -0.000000703 12 6 -0.000000544 0.000000247 -0.000000408 13 6 -0.000000574 0.000000343 -0.000000599 14 6 -0.000000407 0.000000042 -0.000000211 15 6 -0.000000917 -0.000000520 -0.000000064 16 6 -0.000000850 -0.000000710 0.000000321 17 6 -0.000001323 -0.000001109 0.000000437 18 6 -0.000001768 -0.000001147 0.000000208 19 6 -0.000001772 -0.000000750 -0.000000161 20 6 -0.000001312 -0.000000516 -0.000000259 21 6 -0.000000165 0.000000036 -0.000000191 22 6 0.000000307 0.000000087 0.000000098 23 6 0.000001264 0.000000202 0.000000365 24 6 0.000000939 0.000000237 0.000000251 25 6 0.000001166 0.000000330 0.000000278 26 6 0.000001707 0.000000384 0.000000435 27 6 0.000001885 0.000000487 0.000000498 28 6 0.000001553 0.000000441 0.000000352 29 6 0.000001023 0.000000371 0.000000175 30 6 0.000000846 0.000000281 0.000000104 31 6 0.000001773 0.000000509 0.000000326 32 1 -0.000001785 0.000000028 -0.000000882 33 1 -0.000000175 0.000000281 -0.000000348 34 1 -0.000000614 -0.000000770 0.000000440 35 1 -0.000002062 -0.000001435 0.000000331 36 1 -0.000000465 0.000000093 -0.000000284 37 1 0.000001657 0.000000249 0.000000551 38 1 0.000001968 0.000000412 0.000000562 39 1 0.000002311 0.000000533 0.000000603 40 1 0.000000770 0.000000349 0.000000037 41 1 0.000000427 0.000000229 -0.000000007 42 1 -0.000000800 0.000000447 -0.000000805 43 1 -0.000000169 0.000000632 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 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 0.000000020 Search for a local minimum. Step number 177 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -6.37D-12 DEPred=-1.87D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.83416539D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002127 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 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0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08220 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 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0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 -0.00000 0.00000 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0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-3.563515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198796 5.352529 7.722980 2 9 0 -0.353031 7.413143 1.487273 3 9 0 2.966459 10.152437 4.811428 4 8 0 2.742710 5.923939 5.048037 5 1 0 1.796884 5.734398 4.989640 6 7 0 5.148899 6.094991 1.614899 7 7 0 4.904314 8.154317 2.517139 8 7 0 4.749823 7.200368 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115171 9.158099 15.936213 11 6 0 5.141982 7.441119 1.432334 12 6 0 4.893856 5.982668 2.904669 13 6 0 4.426368 7.547111 4.820143 14 6 0 2.929935 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432546 8.101820 2.334567 18 6 0 0.407846 9.498252 2.323082 19 6 0 1.253117 10.183136 3.174635 20 6 0 2.054948 9.486342 4.035993 21 6 0 2.579158 7.838788 6.473704 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759250 5.500522 9.343260 24 6 0 1.640893 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067497 26 6 0 1.061451 6.428830 12.130118 27 6 0 0.705920 6.897849 13.384413 28 6 0 0.550895 8.274391 13.592686 29 6 0 0.755686 9.173225 12.537148 30 6 0 1.110463 8.693792 11.287476 31 6 0 0.183569 8.762089 14.885451 32 1 0 5.323320 7.910860 0.474995 33 1 0 4.805664 5.068018 3.472747 34 1 0 1.178598 6.308523 3.205834 35 1 0 -0.319283 9.997016 1.682673 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599222 4.618041 9.947930 38 1 0 1.181475 5.359938 11.990835 39 1 0 0.549052 6.204888 14.203614 40 1 0 0.635321 10.238402 12.701910 41 1 0 1.270412 9.380675 10.464063 42 1 0 4.681294 8.595168 4.962318 43 1 0 5.015483 6.929224 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045708 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788997 4.439245 4.573700 0.966396 0.000000 6 N 6.823710 5.659068 5.607470 4.195884 4.770211 7 N 6.501587 5.408294 3.607150 4.006565 4.650311 8 N 5.300190 5.475176 3.704110 2.859796 3.634220 9 N 2.600468 7.604845 4.749090 4.200895 4.252279 10 N 9.343126 14.555869 11.586457 11.712372 11.627775 11 C 7.252364 5.495359 4.847930 4.596918 5.172717 12 C 5.556667 5.620062 4.973687 3.037253 3.741654 13 C 4.266700 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522417 3.618353 2.364492 2.464193 2.521483 16 C 5.019717 2.345564 3.633169 2.789979 2.478388 17 C 6.301844 1.345108 4.093970 4.176475 3.809924 18 C 7.039419 2.371748 3.628544 5.064848 4.817318 19 C 6.701978 3.619359 2.369721 4.885620 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800294 2.875089 2.392890 2.691256 22 C 1.769991 6.632846 4.186568 2.862903 2.980109 23 C 1.685351 8.356817 6.605692 4.426671 4.360060 24 C 2.559463 8.495986 6.070922 4.893696 4.867577 25 C 3.989952 9.716609 7.075312 6.352774 6.303236 26 C 4.677054 10.781456 8.429562 7.296398 7.211763 27 C 6.055453 11.955285 9.444492 8.636676 8.544942 28 C 6.760643 12.169629 9.299059 9.129059 9.056294 29 C 6.313200 11.243971 8.095252 8.401958 8.359097 30 C 5.005410 9.991289 6.892863 7.019040 6.992276 31 C 8.184573 13.476602 10.543409 10.553626 10.473623 32 H 8.297047 5.787347 5.420711 5.614278 6.128193 33 H 4.994116 6.004486 5.570104 2.733115 3.434790 34 H 4.728566 2.553336 4.533217 2.447052 1.973287 35 H 8.024792 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121766 7.673495 5.198258 5.086252 38 H 4.387435 10.811808 8.814653 7.138487 7.038159 39 H 6.741423 12.805428 10.470920 9.418900 9.309982 40 H 7.148842 11.607197 8.228080 9.035345 9.006353 41 H 4.959978 9.332176 5.951846 6.591663 6.598622 42 H 4.929377 6.230373 2.321317 3.301655 4.062582 43 H 3.917992 6.721338 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562555 14.362255 13.533193 7.600051 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796213 14.317642 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387243 2.478173 3.777714 11.369192 15 C 4.484235 3.304213 2.948239 4.633135 12.044124 16 C 4.466332 3.853281 3.562978 5.554142 12.879474 17 C 5.175836 4.475802 4.551808 6.587117 13.653589 18 C 5.878886 4.697025 5.042468 6.827810 13.627421 19 C 5.858569 4.228433 4.604944 6.124822 12.875589 20 C 5.189942 3.492864 3.580414 5.033286 12.100925 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851545 1.340486 8.896646 23 C 8.459945 7.970570 6.814784 2.304412 7.769064 24 C 8.869264 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329590 8.367550 2.436251 5.384959 26 C 11.286652 10.495441 9.453239 3.715342 4.829049 27 C 12.605796 11.717631 10.720592 4.856420 3.506366 28 C 13.013793 11.901026 11.020352 5.057156 2.591660 29 C 12.168458 10.892652 10.111034 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829960 31 C 14.417888 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010045 34 H 4.282518 4.214525 3.689693 5.763100 13.109404 35 H 6.717992 5.601592 6.056181 7.743453 14.279666 36 H 6.272139 4.752646 4.177035 2.555344 9.723833 37 H 9.177200 8.868232 7.660483 3.341391 7.707840 38 H 11.132871 10.555521 9.428094 4.074917 5.627906 39 H 13.403225 12.623086 11.578193 5.820034 3.487771 40 H 12.667362 11.238207 10.562418 4.851949 3.491562 41 H 10.205199 8.823990 8.118597 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783290 11.989551 43 H 3.978243 3.228777 2.077004 4.574830 11.838747 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341062 3.969520 3.594575 2.565990 1.398191 17 C 4.840387 4.971832 4.736708 3.836324 2.398409 18 C 5.238060 5.729037 5.117693 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831145 5.520474 3.575144 2.567058 3.605098 23 C 8.819952 7.177303 5.635657 4.726993 5.827990 24 C 9.022449 7.606586 5.685381 4.788729 5.745943 25 C 10.386096 9.031826 7.004759 6.157928 7.020537 26 C 11.494262 9.999765 8.124589 7.291091 8.226950 27 C 12.760329 11.322606 9.360020 8.550769 9.422803 28 C 13.024846 11.762101 9.617990 8.834738 9.577028 29 C 12.064687 10.958502 8.698868 7.932125 8.569135 30 C 10.721295 9.588311 7.357750 6.558975 7.239125 31 C 14.398514 13.170085 10.990356 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487370 3.741661 3.832507 2.795766 2.180895 35 H 6.034956 6.692166 6.194106 5.448940 3.885063 36 H 5.947647 5.248843 2.897708 2.194042 2.665967 37 H 9.645533 7.894577 6.547244 5.672515 6.789782 38 H 11.467297 9.835039 8.168958 7.337275 8.364275 39 H 13.628239 12.107555 10.241322 9.438125 10.353610 40 H 12.455447 11.499232 9.150810 8.426980 8.943109 41 H 10.016141 9.045454 6.721297 5.948170 6.505892 42 H 3.742306 3.332305 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728358 2.376374 1.367623 0.000000 21 C 3.538761 4.670074 4.969516 4.258898 2.988589 22 C 4.475048 5.641373 6.060753 5.465128 4.278790 23 C 6.407964 7.592672 8.190912 7.761120 6.643890 24 C 6.518111 7.594712 7.960614 7.363556 6.287373 25 C 7.821817 8.807567 9.052831 8.396671 7.400247 26 C 8.936828 9.957270 10.296918 9.712478 8.709206 27 C 10.162036 11.118605 11.366793 10.739278 9.793524 28 C 10.404165 11.260064 11.336767 10.614717 9.749943 29 C 9.470539 10.263770 10.225154 9.429952 8.605565 30 C 8.146452 8.998032 9.027801 8.249647 7.355555 31 C 11.763446 12.570706 12.585919 11.845106 11.033465 32 H 4.996515 5.235852 5.486084 5.386821 5.083808 33 H 4.296608 5.442754 6.347402 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840358 3.892215 2.682864 37 H 7.263801 8.453469 9.130944 8.773117 7.671964 38 H 8.977361 10.065899 10.544648 10.049565 9.003870 39 H 11.040446 12.020242 12.329365 11.745661 10.789633 40 H 9.890995 10.587158 10.407673 9.547445 8.813572 41 H 7.487256 8.272013 8.187394 7.333485 6.476631 42 H 4.065054 5.019993 5.103282 4.179695 2.924032 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856898 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675850 34 H 3.870692 4.582669 6.217558 6.558841 7.926750 35 H 6.001074 7.048095 9.122684 8.858983 9.887592 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624226 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899160 6.108013 5.916502 7.110858 43 H 2.776043 3.502014 5.234161 5.407120 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630601 33 H 9.530006 10.881052 11.436654 10.743296 9.373939 34 H 8.925864 10.206576 10.589870 9.770302 8.426571 35 H 11.125983 12.148522 12.065366 10.938638 9.797694 36 H 6.254019 7.325306 7.312778 6.220067 4.921219 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317069 9.466582 9.573210 8.551175 7.264171 43 H 7.733783 8.983286 9.337812 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855339 4.163681 0.000000 34 H 11.975957 5.215715 3.842617 0.000000 35 H 13.269938 6.135919 7.332426 4.262470 0.000000 36 H 8.629825 6.780743 5.429461 4.509844 5.818836 37 H 6.599721 10.698040 7.239596 6.963513 10.046318 38 H 4.577035 12.501066 9.261630 8.836067 11.402324 39 H 2.671658 14.634855 11.600118 11.016272 13.111378 40 H 2.674216 13.300084 11.371108 10.291481 11.063143 41 H 4.594840 10.879701 8.942903 7.882160 8.945380 42 H 10.896145 4.584380 3.830807 4.536834 6.142232 43 H 10.712069 5.131587 2.761812 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610478 2.213229 0.000000 39 H 8.327083 4.661737 2.451590 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801790 4.301775 4.958853 2.479314 42 H 2.671489 7.083292 8.492085 10.401463 8.886586 43 H 3.318041 6.064250 7.698185 9.807384 9.053696 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682310 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585071 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663060388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000028 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2013 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3030 2923. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 3 cycles NFock= 3 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 0.000000873 0.000000124 0.000000320 2 9 -0.000001374 -0.000001465 0.000000708 3 9 -0.000001318 -0.000000072 -0.000000591 4 8 -0.000000008 -0.000000141 0.000000046 5 1 0.000000026 -0.000000353 0.000000350 6 7 -0.000000904 0.000000256 -0.000000461 7 7 -0.000001318 0.000000312 -0.000000895 8 7 -0.000000786 0.000000215 -0.000000425 9 7 0.000000446 0.000000092 0.000000060 10 7 0.000001928 0.000000571 0.000000365 11 6 -0.000001413 -0.000000065 -0.000000849 12 6 -0.000000633 0.000000163 -0.000000731 13 6 -0.000000516 0.000000412 -0.000000544 14 6 -0.000000387 -0.000000113 -0.000000056 15 6 -0.000000746 -0.000000353 0.000000072 16 6 -0.000000998 -0.000000920 0.000000199 17 6 -0.000001437 -0.000001147 0.000000273 18 6 -0.000001769 -0.000001152 0.000000164 19 6 -0.000001689 -0.000000655 -0.000000073 20 6 -0.000001278 -0.000000320 -0.000000195 21 6 -0.000000227 0.000000066 -0.000000026 22 6 0.000000333 0.000000173 -0.000000012 23 6 0.000001219 0.000000244 0.000000405 24 6 0.000000982 0.000000253 0.000000190 25 6 0.000001176 0.000000278 0.000000268 26 6 0.000001717 0.000000408 0.000000434 27 6 0.000001931 0.000000382 0.000000444 28 6 0.000001569 0.000000453 0.000000299 29 6 0.000001029 0.000000393 0.000000078 30 6 0.000000819 0.000000298 0.000000131 31 6 0.000001721 0.000000563 0.000000477 32 1 -0.000001788 0.000000035 -0.000000839 33 1 -0.000000184 0.000000312 -0.000000342 34 1 -0.000000593 -0.000000821 0.000000431 35 1 -0.000002068 -0.000001423 0.000000311 36 1 -0.000000462 0.000000062 -0.000000317 37 1 0.000001656 0.000000282 0.000000543 38 1 0.000002004 0.000000427 0.000000573 39 1 0.000002337 0.000000531 0.000000639 40 1 0.000000730 0.000000363 0.000000044 41 1 0.000000391 0.000000224 -0.000000008 42 1 -0.000000800 0.000000490 -0.000000797 43 1 -0.000000191 0.000000620 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000045 Search for a local minimum. Step number 178 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -1.46D-11 DEPred=-3.56D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.40159583D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005566 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 -0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D4 3.13547 0.00000 0.00000 -0.00001 -0.00001 3.13547 D5 -2.86642 0.00000 0.00000 -0.00001 -0.00001 -2.86643 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00001 -0.00001 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00001 0.00001 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00001 -0.00001 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 -0.00001 -0.00001 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00001 0.00001 -3.03484 D47 -1.95771 0.00000 0.00000 0.00002 0.00002 -1.95769 D48 1.19520 0.00000 0.00000 0.00001 0.00001 1.19522 D49 2.22749 0.00000 0.00000 0.00002 0.00002 2.22751 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05920 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10805 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03884 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00482 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00001 0.00001 -3.12959 D78 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D79 -3.08792 0.00000 0.00000 0.00008 0.00008 -3.08784 D80 0.05415 0.00000 0.00000 0.00008 0.00008 0.05422 D81 0.06445 0.00000 0.00000 0.00008 0.00008 0.06453 D82 -3.07667 0.00000 0.00000 0.00008 0.00008 -3.07659 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00236 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.359882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198770 5.352532 7.722976 2 9 0 -0.353005 7.413185 1.487229 3 9 0 2.966468 10.152440 4.811436 4 8 0 2.742672 5.923942 5.048031 5 1 0 1.796844 5.734413 4.989635 6 7 0 5.148897 6.094964 1.614917 7 7 0 4.904324 8.154294 2.517152 8 7 0 4.749815 7.200347 3.460393 9 7 0 1.889738 7.722707 8.747284 10 7 0 -0.115149 9.158086 15.936228 11 6 0 5.141995 7.441092 1.432350 12 6 0 4.893840 5.982645 2.904684 13 6 0 4.426352 7.547095 4.820154 14 6 0 2.929913 7.315457 5.138502 15 6 0 2.021643 8.094506 4.130963 16 6 0 1.198409 7.391241 3.246292 17 6 0 0.432568 8.101853 2.334535 18 6 0 0.407883 9.498285 2.323051 19 6 0 1.253149 10.183158 3.174618 20 6 0 2.054960 9.486355 4.035987 21 6 0 2.579135 7.838791 6.473702 22 6 0 2.214438 7.117887 7.595908 23 6 0 1.759236 5.500524 9.343259 24 6 0 1.640885 6.844520 9.726370 25 6 0 1.266475 7.318413 11.067501 26 6 0 1.061548 6.428833 12.130144 27 6 0 0.706023 6.897849 13.384441 28 6 0 0.550907 8.274384 13.592696 29 6 0 0.755602 9.173214 12.537135 30 6 0 1.110374 8.693785 11.287461 31 6 0 0.183587 8.762079 14.885464 32 1 0 5.323347 7.910831 0.475013 33 1 0 4.805632 5.067996 3.472762 34 1 0 1.178593 6.308546 3.205808 35 1 0 -0.319230 9.997058 1.682632 36 1 0 2.596119 8.916411 6.601152 37 1 0 1.599202 4.618045 9.947929 38 1 0 1.181650 5.359948 11.990877 39 1 0 0.549231 6.204891 14.203661 40 1 0 0.635167 10.238385 12.701883 41 1 0 1.270250 9.380664 10.464031 42 1 0 4.681289 8.595149 4.962331 43 1 0 5.015454 6.929201 5.502417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045735 0.000000 3 F 5.666175 5.438085 0.000000 4 O 2.788847 4.947764 4.241020 0.000000 5 H 2.789002 4.439254 4.573700 0.966396 0.000000 6 N 6.823697 5.659058 5.607481 4.195884 4.770218 7 N 6.501576 5.408280 3.607162 4.006564 4.650314 8 N 5.300176 5.475167 3.704119 2.859795 3.634223 9 N 2.600469 7.604873 4.749089 4.200895 4.252278 10 N 9.343124 14.555920 11.586462 11.712372 11.627775 11 C 7.252354 5.495345 4.847943 4.596917 5.172723 12 C 5.556652 5.620054 4.973696 3.037253 3.741660 13 C 4.266685 5.828256 2.986496 2.349751 3.198257 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522428 3.618354 2.364493 2.464192 2.521486 16 C 5.019737 2.345564 3.633170 2.789978 2.478396 17 C 6.301867 1.345108 4.093970 4.176474 3.809931 18 C 7.039441 2.371748 3.628544 5.064847 4.817324 19 C 6.701993 3.619359 2.369721 4.885619 4.835414 20 C 5.541035 4.073389 1.369612 3.766691 3.879837 21 C 2.808353 5.800301 2.875087 2.392891 2.691252 22 C 1.769992 6.632867 4.186567 2.862903 2.980108 23 C 1.685351 8.356856 6.605690 4.426670 4.360064 24 C 2.559463 8.496024 6.070921 4.893695 4.867578 25 C 3.989951 9.716651 7.075312 6.352773 6.303238 26 C 4.677053 10.781537 8.429558 7.296397 7.211778 27 C 6.055451 11.955366 9.444490 8.636676 8.544955 28 C 6.760642 12.169677 9.299062 9.129058 9.056294 29 C 6.313199 11.243982 8.095260 8.401958 8.359085 30 C 5.005410 9.991294 6.892870 7.019039 6.992262 31 C 8.184571 13.476651 10.543413 10.553626 10.473623 32 H 8.297038 5.787331 5.420725 5.614276 6.128199 33 H 4.994097 6.004481 5.570112 2.733116 3.434795 34 H 4.728587 2.553338 4.533217 2.447049 1.973297 35 H 8.024818 2.591471 4.539754 6.106671 5.795186 36 H 3.757341 6.091734 2.206356 3.374690 3.655262 37 H 2.418547 9.121807 7.673494 5.198259 5.086258 38 H 4.387433 10.811917 8.814643 7.138486 7.038187 39 H 6.741422 12.805531 10.470915 9.418900 9.310003 40 H 7.148842 11.607183 8.228093 9.035344 9.006333 41 H 4.959978 9.332143 5.951859 6.591662 6.598595 42 H 4.929364 6.230368 2.321322 3.301655 4.062583 43 H 3.917968 6.721334 3.881375 2.526371 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008890 6.934590 6.033582 0.000000 10 N 15.562546 14.362252 13.533184 7.600053 0.000000 11 C 1.358469 1.319826 2.079597 8.010289 15.522503 12 C 1.319534 2.205980 1.346237 6.796206 14.317630 13 C 3.592256 2.429190 1.440074 4.678418 12.115594 14 C 4.339256 3.387243 2.478173 3.777714 11.369194 15 C 4.484237 3.304211 2.948238 4.633147 12.044142 16 C 4.466327 3.853271 3.562971 5.554162 12.879505 17 C 5.175830 4.475791 4.551801 6.587142 13.653632 18 C 5.878883 4.697017 5.042464 6.827835 13.627468 19 C 5.858571 4.228432 4.604944 6.124841 12.875624 20 C 5.189948 3.492867 3.580417 5.033296 12.100945 21 C 5.766489 4.600036 3.768221 2.378638 9.926687 22 C 6.740154 5.839810 4.851538 1.340486 8.896647 23 C 8.459931 7.970558 6.814768 2.304412 7.769062 24 C 8.869253 8.021120 7.003894 1.338563 6.855551 25 C 10.291811 9.329582 8.367538 2.436251 5.384959 26 C 11.286624 10.495416 9.453207 3.715340 4.829049 27 C 12.605771 11.717609 10.720564 4.856419 3.506367 28 C 13.013784 11.901022 11.020342 5.057157 2.591660 29 C 12.168464 10.892665 10.111043 4.213456 3.508884 30 C 10.799150 9.570967 8.760073 2.828940 4.829960 31 C 14.417879 13.252543 12.402487 6.455114 1.161968 32 H 2.151089 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585629 14.010029 34 H 4.282507 4.214511 3.689682 5.763119 13.109433 35 H 6.717987 5.601583 6.056175 7.743483 14.279724 36 H 6.272143 4.752651 4.177039 2.555344 9.723838 37 H 9.177185 8.868220 7.660468 3.341390 7.707833 38 H 11.132827 10.555479 9.428044 4.074913 5.627907 39 H 13.403189 12.623054 11.578153 5.820032 3.487771 40 H 12.667380 11.238233 10.562440 4.851953 3.491562 41 H 10.205222 8.824022 8.118627 2.465727 5.649231 42 H 4.204136 2.494593 2.050850 4.783281 11.989543 43 H 3.978243 3.228778 2.077004 4.574813 11.838726 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560716 1.564291 0.000000 16 C 4.341053 3.969514 3.594571 2.565990 1.398191 17 C 4.840377 4.971826 4.736704 3.836324 2.398410 18 C 5.238054 5.729033 5.117690 4.364875 2.800600 19 C 5.067302 5.565232 4.441377 3.859027 2.422322 20 C 4.526788 4.649200 3.162142 2.587253 1.395483 21 C 5.669360 4.641230 2.496300 1.476375 2.421696 22 C 6.831142 5.520466 3.575135 2.567058 3.605107 23 C 8.819940 7.177285 5.635640 4.726992 5.828004 24 C 9.022441 7.606572 5.685367 4.788728 5.745957 25 C 10.386089 9.031812 7.004746 6.157928 7.020553 26 C 11.494238 9.999732 8.124553 7.291087 8.226976 27 C 12.760308 11.322576 9.359989 8.550767 9.422829 28 C 13.024840 11.762088 9.617978 8.834739 9.577045 29 C 12.064698 10.958506 8.698877 7.932129 8.569142 30 C 10.721306 9.588317 7.357762 6.558979 7.239130 31 C 14.398510 13.170073 10.990346 10.229286 10.930846 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147698 1.080313 2.846972 3.368099 4.164563 34 H 4.487357 3.741650 3.832500 2.795764 2.180895 35 H 6.034947 6.692161 6.194103 5.448940 3.885063 36 H 5.947652 5.248846 2.897712 2.194042 2.665968 37 H 9.645520 7.894560 6.547228 5.672514 6.789796 38 H 11.467257 9.834989 8.168903 7.337267 8.364307 39 H 13.628208 12.107514 10.241278 9.438120 10.353641 40 H 12.455470 11.499249 9.150835 8.426987 8.943109 41 H 10.016167 9.045477 6.721332 5.948178 6.505885 42 H 3.742307 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432476 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538768 4.670081 4.969523 4.258903 2.988592 22 C 4.475064 5.641391 6.060772 5.465141 4.278798 23 C 6.407990 7.592705 8.190944 7.761141 6.643902 24 C 6.518136 7.594744 7.960646 7.363579 6.287385 25 C 7.821844 8.807604 9.052868 8.396699 7.400262 26 C 8.936877 9.957337 10.296984 9.712523 8.709230 27 C 10.162084 11.118670 11.366860 10.739325 9.793549 28 C 10.404195 11.260104 11.336810 10.614749 9.749961 29 C 9.470547 10.263782 10.225169 9.429966 8.605574 30 C 8.146457 8.998038 9.027810 8.249657 7.355562 31 C 11.763476 12.570748 12.585965 11.845140 11.033484 32 H 4.996506 5.235841 5.486077 5.386822 5.083814 33 H 4.296605 5.442751 6.347400 6.234895 5.235008 34 H 1.083633 2.128760 3.398189 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941424 4.852678 4.840361 3.892217 2.682864 37 H 7.263828 8.453504 9.130977 8.773140 7.671976 38 H 8.977427 10.065987 10.544733 10.049621 9.003898 39 H 11.040507 12.020325 12.329448 11.745718 10.789663 40 H 9.890990 10.587149 10.407668 9.547447 8.813576 41 H 7.487237 8.271987 8.187372 7.333473 6.476627 42 H 4.065050 5.019988 5.103278 4.179693 2.924032 43 H 4.457960 5.693280 6.159405 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023818 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985888 4.403741 3.776016 2.420577 28 C 7.415088 6.329793 5.216519 4.263923 2.793300 29 C 6.470795 5.546918 4.969586 3.755921 2.420971 30 C 5.104953 4.162928 3.794451 2.477544 1.401569 31 C 8.794820 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856888 10.014247 11.358256 33 H 4.651906 5.283623 6.627997 7.230441 8.675833 34 H 3.870698 4.582684 6.217584 6.558865 7.926776 35 H 6.001083 7.048116 9.122721 8.859022 9.887638 36 H 1.085264 2.090433 4.459575 3.869392 4.926442 37 H 4.837740 3.487080 1.081668 2.237860 2.942132 38 H 6.207805 4.844869 2.713531 2.746423 2.166888 39 H 8.157353 6.875236 5.058038 4.652630 3.404389 40 H 6.951785 6.188909 5.915338 4.624227 3.405289 41 H 4.473621 3.773298 4.068258 2.667122 2.148737 42 H 2.697290 3.899152 6.107997 5.916488 7.110845 43 H 2.776040 3.501999 5.234132 5.407094 6.721346 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498053 13.747696 13.963594 12.959656 11.630614 33 H 9.529969 10.881018 11.436637 10.743296 9.373942 34 H 8.925914 10.206624 10.589898 9.770308 8.426573 35 H 11.126063 12.148604 12.065420 10.938657 9.797705 36 H 6.254015 7.325303 7.312781 6.220076 4.921228 37 H 2.886189 4.219585 5.268022 5.307091 4.317980 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317031 9.466547 9.573199 8.551189 7.264188 43 H 7.733725 8.983234 9.337789 8.524623 7.199315 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855322 4.163681 0.000000 34 H 11.975985 5.215702 3.842609 0.000000 35 H 13.269995 6.135908 7.332423 4.262471 0.000000 36 H 8.629829 6.780748 5.429464 4.509845 5.818840 37 H 6.599715 10.698029 7.239574 6.963541 10.046358 38 H 4.577036 12.501031 9.261574 8.836135 11.402427 39 H 2.671658 14.634828 11.600072 11.016334 13.111480 40 H 2.674216 13.300109 11.371121 10.291472 11.063138 41 H 4.594840 10.879728 8.942923 7.882139 8.945354 42 H 10.896135 4.584381 3.830807 4.536828 6.142228 43 H 10.712047 5.131587 2.761812 4.514547 7.243022 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610468 2.213234 0.000000 39 H 8.327078 4.661735 2.451591 0.000000 40 H 6.543078 6.332603 4.960174 4.304857 0.000000 41 H 4.110388 4.801782 4.301775 4.958854 2.479314 42 H 2.671494 7.083277 8.492024 10.401414 8.886619 43 H 3.318043 6.064223 7.698099 9.807315 9.053725 41 42 43 41 H 0.000000 42 H 6.520807 0.000000 43 H 6.682353 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167533 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5657816388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000073 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3257 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3292 3190. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.72D-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 0.000000802 0.000000134 0.000000290 2 9 -0.000001355 -0.000001475 0.000000648 3 9 -0.000001328 -0.000000096 -0.000000562 4 8 0.000000014 -0.000000023 0.000000123 5 1 0.000000033 -0.000000360 0.000000347 6 7 -0.000001144 0.000000063 -0.000000679 7 7 -0.000001270 0.000000200 -0.000000748 8 7 -0.000000868 0.000000256 -0.000000866 9 7 0.000000433 0.000000239 0.000000057 10 7 0.000001917 0.000000579 0.000000389 11 6 -0.000001339 0.000000216 -0.000000654 12 6 -0.000000415 0.000000257 -0.000000268 13 6 -0.000000626 0.000000302 -0.000000610 14 6 -0.000000440 0.000000034 -0.000000253 15 6 -0.000000931 -0.000000503 -0.000000067 16 6 -0.000000839 -0.000000654 0.000000315 17 6 -0.000001305 -0.000001060 0.000000494 18 6 -0.000001734 -0.000001130 0.000000266 19 6 -0.000001784 -0.000000925 -0.000000145 20 6 -0.000001231 -0.000000415 -0.000000284 21 6 -0.000000126 0.000000053 -0.000000304 22 6 0.000000304 -0.000000003 0.000000179 23 6 0.000001301 0.000000221 0.000000330 24 6 0.000000903 0.000000229 0.000000325 25 6 0.000001174 0.000000352 0.000000249 26 6 0.000001715 0.000000405 0.000000396 27 6 0.000001873 0.000000524 0.000000520 28 6 0.000001570 0.000000410 0.000000288 29 6 0.000001012 0.000000372 0.000000215 30 6 0.000000860 0.000000220 0.000000094 31 6 0.000001766 0.000000526 0.000000366 32 1 -0.000001785 0.000000039 -0.000000906 33 1 -0.000000170 0.000000280 -0.000000345 34 1 -0.000000626 -0.000000775 0.000000444 35 1 -0.000002070 -0.000001438 0.000000333 36 1 -0.000000470 0.000000124 -0.000000270 37 1 0.000001661 0.000000219 0.000000557 38 1 0.000001949 0.000000398 0.000000564 39 1 0.000002299 0.000000534 0.000000603 40 1 0.000000780 0.000000343 0.000000043 41 1 0.000000438 0.000000241 -0.000000010 42 1 -0.000000800 0.000000449 -0.000000814 43 1 -0.000000145 0.000000636 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002299 RMS 0.000000816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000041 Search for a local minimum. Step number 179 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 4.46D-11 DEPred=-2.36D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.87118229D-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: 0.54497 0.45503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002548 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 3.34480 -0.00000 -0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 -0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 -0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 -0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 -0.00000 0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 -0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 -0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 -0.00000 0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 -0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 -0.00000 0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 -0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 -0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 -0.00000 0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 -0.00000 0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 -0.00000 0.00000 -0.00000 2.64832 R43 2.70173 0.00000 -0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 -0.00000 0.00000 -0.00000 2.04949 R46 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 0.00000 1.90509 A3 1.78721 -0.00000 -0.00000 0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 -0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 -0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 -0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 -0.00000 0.00000 2.12112 A12 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 -0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 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0.00000 -3.12724 D41 2.00061 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17875 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 -0.00001 -0.00000 -0.00001 0.09543 D46 -3.03484 -0.00000 -0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95769 -0.00000 -0.00001 -0.00000 -0.00001 -1.95770 D48 1.19522 -0.00000 -0.00000 -0.00000 -0.00001 1.19521 D49 2.22751 -0.00000 -0.00001 -0.00000 -0.00001 2.22750 D50 -0.90277 -0.00000 -0.00001 -0.00000 -0.00001 -0.90277 D51 -3.10758 -0.00000 -0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 -0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 -0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 -0.00000 -0.00000 -0.00000 -0.05987 D61 0.05920 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10805 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 -0.00000 0.00000 -0.00000 -0.03945 D68 3.03884 0.00000 -0.00000 0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 -0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11511 D73 -3.06807 -0.00000 -0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 -0.00000 0.00000 0.01534 D75 0.00482 -0.00000 -0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 0.00000 3.13618 D77 -3.12959 -0.00000 -0.00000 -0.00000 -0.00000 -3.12960 D78 0.00177 -0.00000 -0.00000 0.00000 -0.00000 0.00176 D79 -3.08784 -0.00000 -0.00004 0.00000 -0.00003 -3.08788 D80 0.05422 -0.00000 -0.00003 0.00000 -0.00003 0.05419 D81 0.06453 -0.00000 -0.00004 0.00000 -0.00004 0.06450 D82 -3.07659 -0.00000 -0.00004 0.00000 -0.00004 -3.07662 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D85 0.00236 0.00000 -0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 -0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 -0.00000 0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 -0.00000 0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 -0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D103 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D104 3.14072 0.00000 -0.00000 0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 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=-1.356234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198781 5.352531 7.722978 2 9 0 -0.353017 7.413166 1.487249 3 9 0 2.966464 10.152438 4.811433 4 8 0 2.742690 5.923941 5.048034 5 1 0 1.796863 5.734406 4.989637 6 7 0 5.148897 6.094976 1.614908 7 7 0 4.904320 8.154304 2.517146 8 7 0 4.749819 7.200356 3.460387 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115159 9.158092 15.936221 11 6 0 5.141989 7.441105 1.432342 12 6 0 4.893847 5.982656 2.904677 13 6 0 4.426359 7.547103 4.820149 14 6 0 2.929923 7.315456 5.138503 15 6 0 2.021644 8.094500 4.130968 16 6 0 1.198408 7.391231 3.246303 17 6 0 0.432558 8.101838 2.334550 18 6 0 0.407866 9.498269 2.323066 19 6 0 1.253134 10.183148 3.174626 20 6 0 2.054955 9.486349 4.035990 21 6 0 2.579146 7.838789 6.473703 22 6 0 2.214448 7.117886 7.595909 23 6 0 1.759242 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061503 6.428831 12.130132 27 6 0 0.705976 6.897849 13.384428 28 6 0 0.550902 8.274387 13.592691 29 6 0 0.755640 9.173219 12.537141 30 6 0 1.110414 8.693788 11.287467 31 6 0 0.183579 8.762084 14.885458 32 1 0 5.323334 7.910845 0.475005 33 1 0 4.805646 5.068006 3.472755 34 1 0 1.178595 6.308535 3.205820 35 1 0 -0.319255 9.997039 1.682652 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599210 4.618043 9.947929 38 1 0 1.181570 5.359943 11.990858 39 1 0 0.549149 6.204890 14.203640 40 1 0 0.635237 10.238393 12.701896 41 1 0 1.270324 9.380669 10.464045 42 1 0 4.681292 8.595158 4.962325 43 1 0 5.015468 6.929211 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823703 5.659062 5.607475 4.195884 4.770213 7 N 6.501581 5.408287 3.607156 4.006565 4.650313 8 N 5.300183 5.475171 3.704115 2.859795 3.634221 9 N 2.600468 7.604860 4.749089 4.200895 4.252279 10 N 9.343125 14.555897 11.586460 11.712372 11.627775 11 C 7.252359 5.495351 4.847937 4.596917 5.172720 12 C 5.556659 5.620057 4.973692 3.037253 3.741657 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521484 16 C 5.019727 2.345564 3.633169 2.789978 2.478392 17 C 6.301856 1.345108 4.093970 4.176475 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369612 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632857 4.186568 2.862903 2.980109 23 C 1.685351 8.356837 6.605691 4.426670 4.360062 24 C 2.559463 8.496006 6.070922 4.893695 4.867578 25 C 3.989952 9.716631 7.075312 6.352773 6.303238 26 C 4.677054 10.781499 8.429560 7.296397 7.211772 27 C 6.055452 11.955328 9.444491 8.636676 8.544949 28 C 6.760643 12.169655 9.299060 9.129058 9.056294 29 C 6.313199 11.243976 8.095257 8.401958 8.359091 30 C 5.005410 9.991291 6.892867 7.019039 6.992269 31 C 8.184572 13.476628 10.543412 10.553626 10.473624 32 H 8.297042 5.787338 5.420718 5.614277 6.128196 33 H 4.994106 6.004483 5.570108 2.733115 3.434792 34 H 4.728577 2.553337 4.533217 2.447051 1.973292 35 H 8.024805 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121787 7.673494 5.198258 5.086255 38 H 4.387434 10.811867 8.814647 7.138487 7.038175 39 H 6.741423 12.805484 10.470917 9.418899 9.309994 40 H 7.148842 11.607189 8.228087 9.035345 9.006343 41 H 4.959978 9.332158 5.951853 6.591662 6.598608 42 H 4.929371 6.230370 2.321319 3.301655 4.062582 43 H 3.917980 6.721336 3.881373 2.526371 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562550 14.362254 13.533188 7.600052 0.000000 11 C 1.358469 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796209 14.317635 13 C 3.592256 2.429190 1.440074 4.678422 12.115599 14 C 4.339255 3.387244 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948238 4.633141 12.044133 16 C 4.466328 3.853276 3.562974 5.554153 12.879490 17 C 5.175832 4.475796 4.551804 6.587131 13.653612 18 C 5.878883 4.697021 5.042466 6.827823 13.627445 19 C 5.858569 4.228433 4.604944 6.124831 12.875608 20 C 5.189944 3.492865 3.580415 5.033291 12.100936 21 C 5.766488 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459938 7.970564 6.814776 2.304412 7.769063 24 C 8.869258 8.021124 7.003900 1.338563 6.855551 25 C 10.291816 9.329586 8.367543 2.436251 5.384959 26 C 11.286637 10.495427 9.453222 3.715341 4.829049 27 C 12.605783 11.717619 10.720577 4.856419 3.506366 28 C 13.013788 11.901024 11.020347 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213454 3.508884 30 C 10.799147 9.570961 8.760068 2.828938 4.829961 31 C 14.417883 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010036 34 H 4.282512 4.214518 3.689687 5.763110 13.109420 35 H 6.717989 5.601588 6.056178 7.743468 14.279696 36 H 6.272141 4.752649 4.177037 2.555344 9.723836 37 H 9.177192 8.868226 7.660475 3.341390 7.707837 38 H 11.132847 10.555498 9.428067 4.074915 5.627907 39 H 13.403206 12.623069 11.578172 5.820033 3.487771 40 H 12.667372 11.238221 10.562430 4.851951 3.491562 41 H 10.205211 8.824008 8.118613 2.465724 5.649231 42 H 4.204136 2.494592 2.050850 4.783285 11.989547 43 H 3.978243 3.228778 2.077004 4.574821 11.838736 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560716 1.564291 0.000000 16 C 4.341057 3.969516 3.594573 2.565990 1.398191 17 C 4.840381 4.971828 4.736706 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575139 2.567058 3.605103 23 C 8.819945 7.177294 5.635648 4.726992 5.827997 24 C 9.022445 7.606579 5.685374 4.788728 5.745950 25 C 10.386092 9.031819 7.004752 6.157928 7.020545 26 C 11.494249 9.999748 8.124570 7.291089 8.226964 27 C 12.760317 11.322590 9.360003 8.550768 9.422817 28 C 13.024843 11.762094 9.617984 8.834738 9.577037 29 C 12.064693 10.958504 8.698873 7.932127 8.569139 30 C 10.721301 9.588315 7.357757 6.558977 7.239127 31 C 14.398512 13.170079 10.990351 10.229286 10.930837 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487363 3.741655 3.832503 2.795765 2.180895 35 H 6.034952 6.692163 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645526 7.894568 6.547235 5.672514 6.789789 38 H 11.467275 9.835012 8.168928 7.337271 8.364293 39 H 13.628222 12.107533 10.241298 9.438122 10.353626 40 H 12.455459 11.499241 9.150824 8.426984 8.943109 41 H 10.016155 9.045467 6.721316 5.948175 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670077 4.969519 4.258900 2.988591 22 C 4.475056 5.641382 6.060763 5.465135 4.278794 23 C 6.407978 7.592689 8.190928 7.761131 6.643896 24 C 6.518124 7.594729 7.960631 7.363568 6.287379 25 C 7.821831 8.807586 9.052850 8.396686 7.400255 26 C 8.936854 9.957306 10.296953 9.712502 8.709219 27 C 10.162061 11.118640 11.366828 10.739303 9.793537 28 C 10.404181 11.260085 11.336790 10.614734 9.749952 29 C 9.470543 10.263776 10.225161 9.429959 8.605570 30 C 8.146454 8.998034 9.027805 8.249652 7.355558 31 C 11.763462 12.570728 12.585943 11.845124 11.033475 32 H 4.996509 5.235846 5.486080 5.386821 5.083810 33 H 4.296606 5.442752 6.347400 6.234893 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941423 4.852677 4.840360 3.892216 2.682865 37 H 7.263814 8.453487 9.130961 8.773129 7.671970 38 H 8.977396 10.065947 10.544693 10.049595 9.003885 39 H 11.040478 12.020287 12.329410 11.745691 10.789649 40 H 9.890992 10.587153 10.407669 9.547445 8.813574 41 H 7.487245 8.271998 8.187381 7.333478 6.476628 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596980 7.810329 9.856893 10.014250 11.358258 33 H 4.651906 5.283627 6.628007 7.230449 8.675841 34 H 3.870695 4.582677 6.217571 6.558854 7.926764 35 H 6.001078 7.048105 9.122703 8.859003 9.887615 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776042 3.502007 5.234146 5.407107 6.721358 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498062 13.747704 13.963595 12.959650 11.630608 33 H 9.529986 10.881034 11.436645 10.743296 9.373941 34 H 8.925891 10.206602 10.589885 9.770305 8.426571 35 H 11.126025 12.148566 12.065394 10.938647 9.797699 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317048 9.466563 9.573204 8.551183 7.264181 43 H 7.733752 8.983258 9.337800 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855330 4.163681 0.000000 34 H 11.975972 5.215708 3.842612 0.000000 35 H 13.269968 6.135913 7.332424 4.262471 0.000000 36 H 8.629827 6.780745 5.429462 4.509845 5.818838 37 H 6.599718 10.698034 7.239584 6.963528 10.046338 38 H 4.577036 12.501047 9.261600 8.836104 11.402379 39 H 2.671658 14.634840 11.600093 11.016305 13.111432 40 H 2.674216 13.300097 11.371115 10.291476 11.063139 41 H 4.594840 10.879716 8.942914 7.882148 8.945364 42 H 10.896140 4.584380 3.830807 4.536831 6.142230 43 H 10.712057 5.131587 2.761813 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332607 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492052 10.401437 8.886604 43 H 3.318042 6.064236 7.698139 9.807347 9.053712 41 42 43 41 H 0.000000 42 H 6.520787 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660604000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000033 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3466 1168. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2011 727. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000863 0.000000125 0.000000286 2 9 -0.000001386 -0.000001473 0.000000673 3 9 -0.000001338 -0.000000096 -0.000000603 4 8 -0.000000018 -0.000000090 0.000000072 5 1 0.000000042 -0.000000360 0.000000354 6 7 -0.000000945 0.000000081 -0.000000595 7 7 -0.000001326 0.000000161 -0.000000777 8 7 -0.000000780 0.000000266 -0.000000659 9 7 0.000000443 0.000000175 0.000000056 10 7 0.000001919 0.000000581 0.000000398 11 6 -0.000001405 0.000000171 -0.000000752 12 6 -0.000000616 0.000000265 -0.000000447 13 6 -0.000000516 0.000000368 -0.000000590 14 6 -0.000000394 -0.000000055 -0.000000155 15 6 -0.000000890 -0.000000335 -0.000000052 16 6 -0.000000893 -0.000000774 0.000000297 17 6 -0.000001355 -0.000001147 0.000000388 18 6 -0.000001756 -0.000001124 0.000000191 19 6 -0.000001677 -0.000000795 -0.000000060 20 6 -0.000001277 -0.000000414 -0.000000210 21 6 -0.000000191 0.000000077 -0.000000130 22 6 0.000000327 0.000000118 0.000000008 23 6 0.000001234 0.000000222 0.000000406 24 6 0.000000953 0.000000227 0.000000259 25 6 0.000001173 0.000000300 0.000000272 26 6 0.000001713 0.000000405 0.000000453 27 6 0.000001909 0.000000482 0.000000477 28 6 0.000001557 0.000000463 0.000000333 29 6 0.000001011 0.000000350 0.000000172 30 6 0.000000820 0.000000301 0.000000141 31 6 0.000001771 0.000000502 0.000000312 32 1 -0.000001780 0.000000030 -0.000000890 33 1 -0.000000176 0.000000296 -0.000000360 34 1 -0.000000605 -0.000000799 0.000000431 35 1 -0.000002081 -0.000001422 0.000000310 36 1 -0.000000463 0.000000069 -0.000000294 37 1 0.000001654 0.000000247 0.000000558 38 1 0.000001977 0.000000411 0.000000562 39 1 0.000002317 0.000000533 0.000000612 40 1 0.000000761 0.000000342 0.000000036 41 1 0.000000419 0.000000231 -0.000000014 42 1 -0.000000805 0.000000450 -0.000000800 43 1 -0.000000187 0.000000637 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000815 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 0.000000012 Search for a local minimum. Step number 180 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -4.96D-11 DEPred=-1.36D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.19486782D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 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A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00061 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11511 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08788 0.00000 0.00000 0.00001 0.00001 -3.08786 D80 0.05419 0.00000 0.00000 0.00001 0.00001 0.05420 D81 0.06450 0.00000 0.00000 0.00001 0.00001 0.06451 D82 -3.07662 0.00000 0.00000 0.00001 0.00001 -3.07661 D83 -3.13877 -0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13612 0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.101105D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198778 5.352531 7.722977 2 9 0 -0.353014 7.413172 1.487245 3 9 0 2.966466 10.152438 4.811433 4 8 0 2.742685 5.923941 5.048033 5 1 0 1.796858 5.734408 4.989637 6 7 0 5.148897 6.094973 1.614910 7 7 0 4.904321 8.154301 2.517148 8 7 0 4.749818 7.200353 3.460389 9 7 0 1.889744 7.722706 8.747284 10 7 0 -0.115157 9.158090 15.936223 11 6 0 5.141991 7.441101 1.432344 12 6 0 4.893845 5.982653 2.904678 13 6 0 4.426358 7.547100 4.820150 14 6 0 2.929921 7.315456 5.138502 15 6 0 2.021644 8.094502 4.130967 16 6 0 1.198408 7.391234 3.246301 17 6 0 0.432560 8.101842 2.334547 18 6 0 0.407871 9.498274 2.323063 19 6 0 1.253139 10.183151 3.174624 20 6 0 2.054957 9.486350 4.035989 21 6 0 2.579144 7.838790 6.473703 22 6 0 2.214446 7.117886 7.595909 23 6 0 1.759240 5.500523 9.343259 24 6 0 1.640887 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061517 6.428832 12.130135 27 6 0 0.705990 6.897850 13.384432 28 6 0 0.550903 8.274386 13.592692 29 6 0 0.755628 9.173218 12.537139 30 6 0 1.110402 8.693787 11.287465 31 6 0 0.183581 8.762082 14.885460 32 1 0 5.323337 7.910841 0.475007 33 1 0 4.805642 5.068003 3.472756 34 1 0 1.178594 6.308538 3.205817 35 1 0 -0.319248 9.997045 1.682647 36 1 0 2.596127 8.916410 6.601153 37 1 0 1.599207 4.618043 9.947929 38 1 0 1.181595 5.359945 11.990864 39 1 0 0.549174 6.204890 14.203646 40 1 0 0.635215 10.238391 12.701891 41 1 0 1.270300 9.380667 10.464041 42 1 0 4.681292 8.595155 4.962326 43 1 0 5.015465 6.929208 5.502411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045725 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789000 4.439251 4.573700 0.966396 0.000000 6 N 6.823702 5.659061 5.607476 4.195884 4.770215 7 N 6.501580 5.408285 3.607157 4.006565 4.650313 8 N 5.300181 5.475170 3.704115 2.859795 3.634222 9 N 2.600469 7.604863 4.749090 4.200895 4.252278 10 N 9.343125 14.555902 11.586461 11.712372 11.627775 11 C 7.252357 5.495350 4.847937 4.596917 5.172721 12 C 5.556657 5.620056 4.973692 3.037253 3.741658 13 C 4.266691 5.828258 2.986494 2.349751 3.198257 14 C 3.326733 4.911099 2.856007 1.406967 1.950822 15 C 4.522424 3.618354 2.364492 2.464193 2.521485 16 C 5.019729 2.345564 3.633169 2.789978 2.478393 17 C 6.301858 1.345108 4.093970 4.176474 3.809928 18 C 7.039433 2.371748 3.628544 5.064847 4.817322 19 C 6.701987 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800299 2.875088 2.392890 2.691253 22 C 1.769992 6.632859 4.186568 2.862903 2.980108 23 C 1.685351 8.356841 6.605691 4.426670 4.360062 24 C 2.559463 8.496010 6.070922 4.893695 4.867578 25 C 3.989952 9.716636 7.075312 6.352773 6.303237 26 C 4.677054 10.781509 8.429560 7.296397 7.211773 27 C 6.055452 11.955338 9.444491 8.636676 8.544951 28 C 6.760642 12.169660 9.299061 9.129058 9.056294 29 C 6.313199 11.243976 8.095258 8.401958 8.359088 30 C 5.005410 9.991290 6.892868 7.019039 6.992266 31 C 8.184572 13.476634 10.543413 10.553626 10.473623 32 H 8.297041 5.787337 5.420719 5.614277 6.128197 33 H 4.994104 6.004482 5.570108 2.733115 3.434793 34 H 4.728579 2.553337 4.533217 2.447050 1.973293 35 H 8.024808 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091734 2.206358 3.374690 3.655264 37 H 2.418546 9.121792 7.673494 5.198258 5.086256 38 H 4.387433 10.811881 8.814646 7.138487 7.038178 39 H 6.741423 12.805497 10.470917 9.418900 9.309997 40 H 7.148842 11.607185 8.228089 9.035344 9.006339 41 H 4.959978 9.332152 5.951855 6.591662 6.598604 42 H 4.929369 6.230370 2.321320 3.301655 4.062582 43 H 3.917977 6.721335 3.881374 2.526371 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796208 14.317634 13 C 3.592256 2.429190 1.440074 4.678421 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484235 3.304212 2.948238 4.633143 12.044135 16 C 4.466328 3.853275 3.562974 5.554155 12.879494 17 C 5.175831 4.475795 4.551804 6.587133 13.653617 18 C 5.878883 4.697020 5.042465 6.827826 13.627451 19 C 5.858569 4.228432 4.604944 6.124834 12.875612 20 C 5.189945 3.492865 3.580415 5.033293 12.100938 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851540 1.340486 8.896646 23 C 8.459936 7.970563 6.814774 2.304412 7.769062 24 C 8.869257 8.021123 7.003898 1.338563 6.855551 25 C 10.291815 9.329585 8.367542 2.436251 5.384959 26 C 11.286633 10.495424 9.453218 3.715340 4.829049 27 C 12.605779 11.717616 10.720573 4.856419 3.506366 28 C 13.013787 11.901023 11.020346 5.057156 2.591660 29 C 12.168462 10.892661 10.111041 4.213455 3.508884 30 C 10.799148 9.570963 8.760070 2.828938 4.829960 31 C 14.417882 13.252544 12.402490 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585632 14.010035 34 H 4.282511 4.214517 3.689686 5.763112 13.109423 35 H 6.717988 5.601586 6.056177 7.743471 14.279703 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177190 8.868225 7.660474 3.341390 7.707836 38 H 11.132842 10.555492 9.428061 4.074914 5.627907 39 H 13.403201 12.623064 11.578166 5.820033 3.487771 40 H 12.667375 11.238225 10.562434 4.851951 3.491562 41 H 10.205215 8.824012 8.118618 2.465725 5.649231 42 H 4.204136 2.494592 2.050850 4.783284 11.989546 43 H 3.978243 3.228778 2.077004 4.574819 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560716 1.564291 0.000000 16 C 4.341056 3.969516 3.594573 2.565990 1.398191 17 C 4.840380 4.971828 4.736706 3.836324 2.398410 18 C 5.238056 5.729034 5.117691 4.364875 2.800600 19 C 5.067301 5.565231 4.441377 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421695 22 C 6.831143 5.520469 3.575138 2.567058 3.605104 23 C 8.819944 7.177292 5.635646 4.726992 5.827999 24 C 9.022444 7.606577 5.685372 4.788728 5.745952 25 C 10.386091 9.031817 7.004751 6.157928 7.020547 26 C 11.494246 9.999743 8.124565 7.291088 8.226968 27 C 12.760314 11.322586 9.359999 8.550767 9.422820 28 C 13.024842 11.762093 9.617983 8.834738 9.577039 29 C 12.064695 10.958505 8.698875 7.932128 8.569139 30 C 10.721303 9.588316 7.357759 6.558978 7.239128 31 C 14.398511 13.170077 10.990350 10.229286 10.930839 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487362 3.741654 3.832503 2.795765 2.180895 35 H 6.034950 6.692163 6.194104 5.448940 3.885063 36 H 5.947650 5.248844 2.897711 2.194042 2.665967 37 H 9.645525 7.894566 6.547233 5.672514 6.789791 38 H 11.467270 9.835005 8.168921 7.337270 8.364297 39 H 13.628218 12.107527 10.241292 9.438122 10.353630 40 H 12.455462 11.499244 9.150828 8.426985 8.943108 41 H 10.016159 9.045470 6.721322 5.948176 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969520 4.258901 2.988591 22 C 4.475058 5.641384 6.060765 5.465136 4.278795 23 C 6.407981 7.592693 8.190932 7.761133 6.643898 24 C 6.518127 7.594732 7.960634 7.363571 6.287381 25 C 7.821834 8.807590 9.052855 8.396689 7.400257 26 C 8.936860 9.957314 10.296961 9.712508 8.709222 27 C 10.162067 11.118648 11.366837 10.739309 9.793541 28 C 10.404184 11.260090 11.336795 10.614738 9.749955 29 C 9.470543 10.263776 10.225162 9.429960 8.605571 30 C 8.146454 8.998034 9.027805 8.249652 7.355559 31 C 11.763465 12.570733 12.585949 11.845128 11.033477 32 H 4.996509 5.235844 5.486079 5.386821 5.083811 33 H 4.296605 5.442752 6.347400 6.234893 5.235006 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941423 4.852677 4.840360 3.892216 2.682865 37 H 7.263818 8.453491 9.130965 8.773131 7.671972 38 H 8.977405 10.065958 10.544705 10.049603 9.003889 39 H 11.040486 12.020297 12.329420 11.745699 10.789653 40 H 9.890990 10.587150 10.407667 9.547445 8.813574 41 H 7.487241 8.271993 8.187377 7.333476 6.476627 42 H 4.065052 5.019990 5.103279 4.179693 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420972 30 C 5.104952 4.162927 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596980 7.810328 9.856892 10.014250 11.358257 33 H 4.651906 5.283626 6.628004 7.230447 8.675839 34 H 3.870696 4.582678 6.217574 6.558856 7.926766 35 H 6.001079 7.048108 9.122707 8.859008 9.887621 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058039 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108003 5.916493 7.110850 43 H 2.776041 3.502005 5.234143 5.407104 6.721355 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498059 13.747702 13.963594 12.959652 11.630610 33 H 9.529981 10.881029 11.436643 10.743297 9.373942 34 H 8.925897 10.206608 10.589888 9.770304 8.426571 35 H 11.126035 12.148576 12.065400 10.938648 9.797699 36 H 6.254016 7.325304 7.312780 6.220073 4.921225 37 H 2.886190 4.219586 5.268025 5.307094 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317043 9.466559 9.573203 8.551185 7.264184 43 H 7.733745 8.983251 9.337798 8.524622 7.199313 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855328 4.163681 0.000000 34 H 11.975975 5.215707 3.842611 0.000000 35 H 13.269974 6.135911 7.332424 4.262471 0.000000 36 H 8.629828 6.780746 5.429463 4.509845 5.818838 37 H 6.599717 10.698033 7.239582 6.963531 10.046343 38 H 4.577036 12.501042 9.261593 8.836112 11.402392 39 H 2.671658 14.634836 11.600087 11.016313 13.111445 40 H 2.674216 13.300101 11.371117 10.291473 11.063136 41 H 4.594840 10.879719 8.942917 7.882144 8.945359 42 H 10.896139 4.584380 3.830807 4.536830 6.142230 43 H 10.712055 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213233 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110383 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492043 10.401430 8.886609 43 H 3.318042 6.064233 7.698127 9.807338 9.053717 41 42 43 41 H 0.000000 42 H 6.520794 0.000000 43 H 6.682341 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660197265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000010 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2091 675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.67D-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 0.000000851 0.000000131 0.000000299 2 9 -0.000001374 -0.000001468 0.000000680 3 9 -0.000001274 -0.000000043 -0.000000544 4 8 -0.000000011 -0.000000069 0.000000086 5 1 0.000000032 -0.000000374 0.000000347 6 7 -0.000000986 0.000000122 -0.000000613 7 7 -0.000001313 0.000000166 -0.000000781 8 7 -0.000000803 0.000000283 -0.000000669 9 7 0.000000452 0.000000193 0.000000022 10 7 0.000001917 0.000000582 0.000000395 11 6 -0.000001388 0.000000134 -0.000000752 12 6 -0.000000567 0.000000259 -0.000000452 13 6 -0.000000554 0.000000348 -0.000000590 14 6 -0.000000391 0.000000018 -0.000000174 15 6 -0.000000898 -0.000000482 -0.000000044 16 6 -0.000000886 -0.000000746 0.000000295 17 6 -0.000001326 -0.000001110 0.000000412 18 6 -0.000001765 -0.000001152 0.000000205 19 6 -0.000001758 -0.000000745 -0.000000146 20 6 -0.000001294 -0.000000460 -0.000000234 21 6 -0.000000180 0.000000051 -0.000000164 22 6 0.000000311 0.000000092 0.000000074 23 6 0.000001253 0.000000193 0.000000365 24 6 0.000000949 0.000000244 0.000000248 25 6 0.000001168 0.000000329 0.000000269 26 6 0.000001696 0.000000378 0.000000474 27 6 0.000001879 0.000000540 0.000000505 28 6 0.000001550 0.000000453 0.000000364 29 6 0.000001019 0.000000327 0.000000215 30 6 0.000000839 0.000000315 0.000000129 31 6 0.000001790 0.000000482 0.000000261 32 1 -0.000001786 0.000000026 -0.000000876 33 1 -0.000000175 0.000000285 -0.000000350 34 1 -0.000000610 -0.000000778 0.000000434 35 1 -0.000002063 -0.000001432 0.000000331 36 1 -0.000000463 0.000000081 -0.000000291 37 1 0.000001654 0.000000239 0.000000563 38 1 0.000001968 0.000000401 0.000000554 39 1 0.000002310 0.000000532 0.000000593 40 1 0.000000774 0.000000343 0.000000031 41 1 0.000000431 0.000000228 -0.000000014 42 1 -0.000000801 0.000000453 -0.000000802 43 1 -0.000000175 0.000000632 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000814 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 0.000000018 Search for a local minimum. Step number 181 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 Trust test= 0.00D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.77931946D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002592 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 -0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 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0.00928 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 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0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00004 -0.00004 -3.08790 D80 0.05420 -0.00000 0.00000 -0.00004 -0.00004 0.05416 D81 0.06451 -0.00000 0.00000 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0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.148207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353025 7.413152 1.487263 3 9 0 2.966461 10.152437 4.811430 4 8 0 2.742702 5.923939 5.048036 5 1 0 1.796876 5.734401 4.989639 6 7 0 5.148898 6.094985 1.614903 7 7 0 4.904317 8.154312 2.517142 8 7 0 4.749822 7.200363 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982663 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315455 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246311 17 6 0 0.432551 8.101827 2.334560 18 6 0 0.407854 9.498259 2.323076 19 6 0 1.253124 10.183140 3.174632 20 6 0 2.054951 9.486344 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061472 6.428830 12.130123 27 6 0 0.705943 6.897849 13.384419 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755668 9.173223 12.537145 30 6 0 1.110443 8.693790 11.287472 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323325 7.910854 0.474999 33 1 0 4.805657 5.068013 3.472750 34 1 0 1.178597 6.308527 3.205828 35 1 0 -0.319272 9.997025 1.682665 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599217 4.618042 9.947930 38 1 0 1.181513 5.359940 11.990844 39 1 0 0.549091 6.204889 14.203624 40 1 0 0.635288 10.238398 12.701905 41 1 0 1.270376 9.380672 10.464056 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045713 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607471 4.195884 4.770211 7 N 6.501585 5.408291 3.607152 4.006565 4.650311 8 N 5.300187 5.475174 3.704112 2.859796 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252279 10 N 9.343125 14.555880 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847932 4.596918 5.172718 12 C 5.556664 5.620059 4.973689 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301848 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619360 2.369721 4.885620 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605691 4.426670 4.360061 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352773 6.303237 26 C 4.677054 10.781473 8.429561 7.296397 7.211766 27 C 6.055453 11.955303 9.444492 8.636676 8.544945 28 C 6.760643 12.169639 9.299059 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892864 7.019039 6.992273 31 C 8.184572 13.476612 10.543410 10.553626 10.473624 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994112 6.004484 5.570105 2.733115 3.434790 34 H 4.728570 2.553336 4.533217 2.447051 1.973289 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121774 7.673494 5.198258 5.086254 38 H 4.387434 10.811831 8.814650 7.138487 7.038166 39 H 6.741423 12.805450 10.470919 9.418899 9.309987 40 H 7.148842 11.607194 8.228083 9.035345 9.006349 41 H 4.959978 9.332169 5.951849 6.591663 6.598617 42 H 4.929375 6.230372 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362254 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522505 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484234 3.304212 2.948239 4.633137 12.044128 16 C 4.466330 3.853279 3.562976 5.554146 12.879480 17 C 5.175834 4.475799 4.551806 6.587123 13.653598 18 C 5.878884 4.697023 5.042467 6.827815 13.627430 19 C 5.858568 4.228433 4.604944 6.124825 12.875596 20 C 5.189942 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021126 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367547 2.436251 5.384959 26 C 11.286646 10.495435 9.453232 3.715341 4.829049 27 C 12.605791 11.717626 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111036 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282515 4.214522 3.689690 5.763104 13.109410 35 H 6.717990 5.601590 6.056179 7.743459 14.279678 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868230 7.660480 3.341391 7.707839 38 H 11.132861 10.555512 9.428084 4.074916 5.627906 39 H 13.403217 12.623079 11.578185 5.820033 3.487771 40 H 12.667366 11.238212 10.562423 4.851949 3.491562 41 H 10.205204 8.823997 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228777 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827992 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004757 6.157928 7.020540 26 C 11.494257 9.999758 8.124581 7.291090 8.226956 27 C 12.760324 11.322599 9.360013 8.550768 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932125 8.569136 30 C 10.721297 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795766 2.180895 35 H 6.034954 6.692164 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547240 5.672514 6.789785 38 H 11.467288 9.835028 8.168946 7.337273 8.364282 39 H 13.628232 12.107546 10.241312 9.438124 10.353616 40 H 12.455451 11.499236 9.150816 8.426981 8.943109 41 H 10.016146 9.045459 6.721305 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641376 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190918 7.761124 6.643892 24 C 6.518116 7.594719 7.960620 7.363561 6.287375 25 C 7.821823 8.807575 9.052838 8.396677 7.400250 26 C 8.936838 9.957285 10.296931 9.712487 8.709211 27 C 10.162046 11.118619 11.366807 10.739288 9.793529 28 C 10.404171 11.260072 11.336776 10.614724 9.749947 29 C 9.470541 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763452 12.570715 12.585929 11.845113 11.033469 32 H 4.996512 5.235849 5.486082 5.386820 5.083808 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453476 9.130951 8.773122 7.671966 38 H 8.977375 10.065918 10.544666 10.049577 9.003876 39 H 11.040459 12.020260 12.329383 11.745673 10.789640 40 H 9.890994 10.587156 10.407671 9.547445 8.813573 41 H 7.487251 8.272007 8.187389 7.333482 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217563 6.558846 7.926755 35 H 6.001076 7.048099 9.122691 8.858991 9.887601 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110856 43 H 2.776043 3.502011 5.234155 5.407115 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498068 13.747710 13.963595 12.959646 11.630604 33 H 9.529998 10.881045 11.436650 10.743296 9.373940 34 H 8.925875 10.206587 10.589876 9.770303 8.426571 35 H 11.125999 12.148539 12.065377 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317061 9.466574 9.573208 8.551178 7.264175 43 H 7.733771 8.983275 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975963 5.215712 3.842614 0.000000 35 H 13.269950 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698038 7.239591 6.963519 10.046326 38 H 4.577035 12.501059 9.261618 8.836081 11.402345 39 H 2.671658 14.634849 11.600108 11.016285 13.111399 40 H 2.674216 13.300089 11.371111 10.291479 11.063141 41 H 4.594839 10.879707 8.942908 7.882155 8.945373 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083289 8.492072 10.401452 8.886593 43 H 3.318041 6.064245 7.698167 9.807369 9.053703 41 42 43 41 H 0.000000 42 H 6.520772 0.000000 43 H 6.682319 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662518587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3195 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000891 0.000000101 0.000000273 2 9 -0.000001382 -0.000001454 0.000000708 3 9 -0.000001271 -0.000000041 -0.000000568 4 8 -0.000000013 -0.000000110 0.000000058 5 1 0.000000013 -0.000000378 0.000000354 6 7 -0.000000873 0.000000150 -0.000000553 7 7 -0.000001345 0.000000152 -0.000000804 8 7 -0.000000755 0.000000296 -0.000000539 9 7 0.000000441 0.000000177 0.000000079 10 7 0.000001923 0.000000578 0.000000383 11 6 -0.000001429 0.000000094 -0.000000799 12 6 -0.000000680 0.000000245 -0.000000566 13 6 -0.000000492 0.000000392 -0.000000601 14 6 -0.000000338 -0.000000036 -0.000000176 15 6 -0.000000895 -0.000000360 -0.000000054 16 6 -0.000000927 -0.000000813 0.000000282 17 6 -0.000001344 -0.000001136 0.000000357 18 6 -0.000001728 -0.000001075 0.000000203 19 6 -0.000001715 -0.000000863 -0.000000114 20 6 -0.000001368 -0.000000395 -0.000000224 21 6 -0.000000198 0.000000078 -0.000000123 22 6 0.000000310 0.000000125 0.000000019 23 6 0.000001207 0.000000215 0.000000447 24 6 0.000000974 0.000000215 0.000000222 25 6 0.000001171 0.000000293 0.000000284 26 6 0.000001702 0.000000393 0.000000470 27 6 0.000001917 0.000000420 0.000000449 28 6 0.000001554 0.000000469 0.000000351 29 6 0.000001032 0.000000368 0.000000111 30 6 0.000000823 0.000000326 0.000000134 31 6 0.000001749 0.000000527 0.000000380 32 1 -0.000001782 0.000000027 -0.000000870 33 1 -0.000000180 0.000000288 -0.000000353 34 1 -0.000000594 -0.000000792 0.000000430 35 1 -0.000002064 -0.000001434 0.000000327 36 1 -0.000000461 0.000000084 -0.000000301 37 1 0.000001649 0.000000262 0.000000557 38 1 0.000001989 0.000000417 0.000000561 39 1 0.000002321 0.000000528 0.000000622 40 1 0.000000752 0.000000363 0.000000040 41 1 0.000000412 0.000000224 -0.000000010 42 1 -0.000000803 0.000000460 -0.000000789 43 1 -0.000000194 0.000000623 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000016 Search for a local minimum. Step number 182 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.59D-11 DEPred=-5.15D-12 R= 3.09D+00 Trust test= 3.09D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.21287488D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001589 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 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D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.118887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198784 5.352530 7.722978 2 9 0 -0.353020 7.413165 1.487253 3 9 0 2.966465 10.152438 4.811432 4 8 0 2.742691 5.923940 5.048034 5 1 0 1.796865 5.734405 4.989638 6 7 0 5.148898 6.094977 1.614907 7 7 0 4.904319 8.154305 2.517145 8 7 0 4.749820 7.200357 3.460386 9 7 0 1.889746 7.722705 8.747284 10 7 0 -0.115162 9.158093 15.936220 11 6 0 5.141988 7.441106 1.432341 12 6 0 4.893848 5.982656 2.904676 13 6 0 4.426360 7.547103 4.820148 14 6 0 2.929925 7.315456 5.138503 15 6 0 2.021645 8.094500 4.130969 16 6 0 1.198407 7.391230 3.246305 17 6 0 0.432556 8.101837 2.334552 18 6 0 0.407864 9.498269 2.323068 19 6 0 1.253134 10.183147 3.174627 20 6 0 2.054955 9.486348 4.035990 21 6 0 2.579148 7.838789 6.473703 22 6 0 2.214450 7.117885 7.595909 23 6 0 1.759243 5.500523 9.343259 24 6 0 1.640889 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061500 6.428831 12.130131 27 6 0 0.705972 6.897850 13.384427 28 6 0 0.550900 8.274387 13.592691 29 6 0 0.755643 9.173220 12.537141 30 6 0 1.110418 8.693788 11.287468 31 6 0 0.183577 8.762084 14.885457 32 1 0 5.323332 7.910846 0.475003 33 1 0 4.805649 5.068007 3.472754 34 1 0 1.178595 6.308534 3.205822 35 1 0 -0.319257 9.997038 1.682654 36 1 0 2.596130 8.916410 6.601153 37 1 0 1.599212 4.618043 9.947930 38 1 0 1.181563 5.359943 11.990856 39 1 0 0.549142 6.204890 14.203638 40 1 0 0.635242 10.238394 12.701896 41 1 0 1.270330 9.380669 10.464046 42 1 0 4.681292 8.595158 4.962324 43 1 0 5.015470 6.929211 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045721 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823704 5.659064 5.607475 4.195884 4.770215 7 N 6.501582 5.408287 3.607155 4.006564 4.650313 8 N 5.300183 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604858 4.749090 4.200895 4.252278 10 N 9.343125 14.555892 11.586460 11.712372 11.627774 11 C 7.252359 5.495353 4.847935 4.596917 5.172720 12 C 5.556660 5.620059 4.973691 3.037253 3.741658 13 C 4.266693 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019726 2.345564 3.633169 2.789978 2.478392 17 C 6.301855 1.345108 4.093970 4.176474 3.809928 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769992 6.632856 4.186568 2.862903 2.980108 23 C 1.685351 8.356835 6.605692 4.426671 4.360061 24 C 2.559463 8.496003 6.070922 4.893696 4.867577 25 C 3.989952 9.716628 7.075312 6.352774 6.303237 26 C 4.677054 10.781495 8.429561 7.296398 7.211770 27 C 6.055452 11.955324 9.444492 8.636676 8.544948 28 C 6.760643 12.169651 9.299061 9.129058 9.056293 29 C 6.313199 11.243974 8.095257 8.401958 8.359090 30 C 5.005410 9.991289 6.892867 7.019039 6.992268 31 C 8.184572 13.476624 10.543412 10.553626 10.473623 32 H 8.297043 5.787340 5.420717 5.614277 6.128196 33 H 4.994107 6.004485 5.570108 2.733116 3.434793 34 H 4.728576 2.553337 4.533217 2.447050 1.973292 35 H 8.024805 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418546 9.121785 7.673495 5.198259 5.086255 38 H 4.387434 10.811862 8.814648 7.138487 7.038173 39 H 6.741423 12.805478 10.470918 9.418900 9.309992 40 H 7.148842 11.607188 8.228087 9.035345 9.006342 41 H 4.959978 9.332157 5.951853 6.591663 6.598608 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917981 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317636 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044132 16 C 4.466330 3.853276 3.562975 5.554151 12.879488 17 C 5.175834 4.475796 4.551805 6.587129 13.653609 18 C 5.878884 4.697021 5.042466 6.827822 13.627442 19 C 5.858569 4.228432 4.604944 6.124830 12.875605 20 C 5.189944 3.492865 3.580415 5.033291 12.100935 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851542 1.340486 8.896646 23 C 8.459939 7.970565 6.814777 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286639 10.495428 9.453223 3.715341 4.829049 27 C 12.605784 11.717620 10.720579 4.856419 3.506366 28 C 13.013789 11.901024 11.020348 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213454 3.508884 30 C 10.799147 9.570961 8.760068 2.828938 4.829960 31 C 14.417884 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010038 34 H 4.282514 4.214518 3.689688 5.763108 13.109417 35 H 6.717990 5.601588 6.056178 7.743466 14.279692 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177193 8.868227 7.660476 3.341391 7.707837 38 H 11.132850 10.555500 9.428070 4.074915 5.627906 39 H 13.403208 12.623070 11.578174 5.820033 3.487771 40 H 12.667372 11.238220 10.562430 4.851951 3.491562 41 H 10.205211 8.824006 8.118613 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574822 11.838738 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840382 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575140 2.567058 3.605102 23 C 8.819946 7.177295 5.635649 4.726992 5.827997 24 C 9.022445 7.606580 5.685374 4.788728 5.745950 25 C 10.386093 9.031820 7.004753 6.157928 7.020544 26 C 11.494250 9.999750 8.124572 7.291089 8.226963 27 C 12.760318 11.322591 9.360005 8.550768 9.422816 28 C 13.024843 11.762095 9.617985 8.834738 9.577036 29 C 12.064693 10.958504 8.698873 7.932127 8.569138 30 C 10.721301 9.588315 7.357757 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229285 10.930836 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487364 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645527 7.894569 6.547236 5.672515 6.789789 38 H 11.467277 9.835015 8.168931 7.337271 8.364291 39 H 13.628224 12.107535 10.241300 9.438123 10.353625 40 H 12.455458 11.499241 9.150823 8.426984 8.943108 41 H 10.016154 9.045466 6.721315 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475055 5.641381 6.060762 5.465134 4.278794 23 C 6.407977 7.592688 8.190927 7.761130 6.643896 24 C 6.518123 7.594727 7.960629 7.363567 6.287379 25 C 7.821829 8.807584 9.052848 8.396684 7.400254 26 C 8.936852 9.957303 10.296950 9.712500 8.709218 27 C 10.162059 11.118636 11.366825 10.739301 9.793536 28 C 10.404178 11.260082 11.336787 10.614732 9.749951 29 C 9.470542 10.263774 10.225160 9.429958 8.605569 30 C 8.146453 8.998033 9.027804 8.249651 7.355558 31 C 11.763460 12.570725 12.585940 11.845122 11.033474 32 H 4.996510 5.235846 5.486080 5.386820 5.083810 33 H 4.296607 5.442753 6.347401 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263813 8.453486 9.130960 8.773128 7.671970 38 H 8.977393 10.065943 10.544690 10.049593 9.003884 39 H 11.040475 12.020282 12.329406 11.745689 10.789648 40 H 9.890991 10.587151 10.407668 9.547444 8.813573 41 H 7.487245 8.271998 8.187381 7.333478 6.476628 42 H 4.065053 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358258 33 H 4.651907 5.283628 6.628008 7.230450 8.675842 34 H 3.870695 4.582675 6.217570 6.558852 7.926762 35 H 6.001078 7.048104 9.122701 8.859001 9.887613 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110852 43 H 2.776042 3.502007 5.234147 5.407108 6.721360 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498063 13.747705 13.963595 12.959650 11.630608 33 H 9.529988 10.881036 11.436647 10.743297 9.373942 34 H 8.925888 10.206599 10.589883 9.770303 8.426570 35 H 11.126021 12.148561 12.065391 10.938645 9.797697 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219587 5.268026 5.307095 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317050 9.466565 9.573205 8.551183 7.264180 43 H 7.733755 8.983261 9.337802 8.524621 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855332 4.163681 0.000000 34 H 11.975969 5.215709 3.842614 0.000000 35 H 13.269964 6.135913 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818838 37 H 6.599718 10.698035 7.239586 6.963526 10.046337 38 H 4.577036 12.501049 9.261603 8.836100 11.402374 39 H 2.671658 14.634841 11.600096 11.016302 13.111427 40 H 2.674216 13.300096 11.371115 10.291475 11.063137 41 H 4.594840 10.879715 8.942914 7.882148 8.945364 42 H 10.896140 4.584381 3.830807 4.536831 6.142231 43 H 10.712059 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110380 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492054 10.401439 8.886603 43 H 3.318042 6.064237 7.698143 9.807350 9.053712 41 42 43 41 H 0.000000 42 H 6.520785 0.000000 43 H 6.682333 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660572949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3466 1168. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000836 0.000000134 0.000000305 2 9 -0.000001369 -0.000001472 0.000000674 3 9 -0.000001281 -0.000000052 -0.000000539 4 8 -0.000000009 -0.000000073 0.000000087 5 1 0.000000039 -0.000000365 0.000000348 6 7 -0.000001028 0.000000134 -0.000000603 7 7 -0.000001298 0.000000210 -0.000000791 8 7 -0.000000827 0.000000271 -0.000000693 9 7 0.000000446 0.000000192 0.000000043 10 7 0.000001919 0.000000578 0.000000384 11 6 -0.000001373 0.000000112 -0.000000733 12 6 -0.000000521 0.000000229 -0.000000455 13 6 -0.000000573 0.000000350 -0.000000588 14 6 -0.000000411 0.000000001 -0.000000178 15 6 -0.000000874 -0.000000471 -0.000000022 16 6 -0.000000888 -0.000000760 0.000000284 17 6 -0.000001347 -0.000001101 0.000000404 18 6 -0.000001758 -0.000001126 0.000000220 19 6 -0.000001751 -0.000000796 -0.000000132 20 6 -0.000001290 -0.000000423 -0.000000264 21 6 -0.000000171 0.000000047 -0.000000172 22 6 0.000000316 0.000000079 0.000000084 23 6 0.000001265 0.000000212 0.000000361 24 6 0.000000939 0.000000233 0.000000254 25 6 0.000001170 0.000000327 0.000000268 26 6 0.000001706 0.000000390 0.000000436 27 6 0.000001886 0.000000492 0.000000497 28 6 0.000001562 0.000000434 0.000000322 29 6 0.000001022 0.000000366 0.000000177 30 6 0.000000844 0.000000277 0.000000114 31 6 0.000001765 0.000000519 0.000000356 32 1 -0.000001787 0.000000032 -0.000000874 33 1 -0.000000176 0.000000290 -0.000000346 34 1 -0.000000612 -0.000000784 0.000000439 35 1 -0.000002064 -0.000001437 0.000000327 36 1 -0.000000465 0.000000093 -0.000000289 37 1 0.000001657 0.000000246 0.000000553 38 1 0.000001972 0.000000410 0.000000564 39 1 0.000002314 0.000000534 0.000000608 40 1 0.000000765 0.000000349 0.000000039 41 1 0.000000423 0.000000231 -0.000000009 42 1 -0.000000801 0.000000457 -0.000000806 43 1 -0.000000169 0.000000630 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 Search for a local minimum. Step number 183 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.73D-12 DEPred=-2.12D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.41518176D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001325 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22750 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06449 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07663 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.416567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413154 1.487262 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742700 5.923940 5.048035 5 1 0 1.796874 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749821 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101829 2.334559 18 6 0 0.407856 9.498261 2.323074 19 6 0 1.253126 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838788 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061477 6.428830 12.130125 27 6 0 0.705947 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755663 9.173222 12.537144 30 6 0 1.110439 8.693790 11.287472 31 6 0 0.183574 8.762087 14.885455 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805655 5.068012 3.472750 34 1 0 1.178596 6.308529 3.205827 35 1 0 -0.319269 9.997028 1.682663 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947930 38 1 0 1.181521 5.359940 11.990846 39 1 0 0.549099 6.204889 14.203627 40 1 0 0.635280 10.238397 12.701903 41 1 0 1.270369 9.380672 10.464054 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015476 6.929217 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408290 3.607152 4.006565 4.650312 8 N 5.300186 5.475173 3.704112 2.859796 3.634221 9 N 2.600468 7.604852 4.749090 4.200895 4.252278 10 N 9.343125 14.555882 11.586459 11.712372 11.627775 11 C 7.252362 5.495355 4.847933 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019722 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809926 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605692 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781477 8.429562 7.296398 7.211767 27 C 6.055453 11.955306 9.444492 8.636676 8.544945 28 C 6.760643 12.169641 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359093 30 C 5.005410 9.991289 6.892865 7.019039 6.992272 31 C 8.184572 13.476614 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128195 33 H 4.994111 6.004485 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973290 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121776 7.673495 5.198258 5.086254 38 H 4.387434 10.811836 8.814650 7.138487 7.038167 39 H 6.741423 12.805455 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228084 9.035345 9.006348 41 H 4.959978 9.332167 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362254 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853278 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551806 6.587124 13.653600 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858568 4.228432 4.604944 6.124826 12.875598 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892656 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743460 14.279680 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707838 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238214 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989549 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577033 29 C 12.064690 10.958503 8.698871 7.932126 8.569136 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789786 38 H 11.467286 9.835026 8.168944 7.337273 8.364284 39 H 13.628231 12.107544 10.241310 9.438124 10.353618 40 H 12.455453 11.499237 9.150817 8.426982 8.943108 41 H 10.016148 9.045460 6.721307 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407971 7.592680 8.190920 7.761125 6.643893 24 C 6.518117 7.594720 7.960622 7.363562 6.287376 25 C 7.821824 8.807576 9.052840 8.396678 7.400251 26 C 8.936840 9.957287 10.296934 9.712489 8.709212 27 C 10.162048 11.118621 11.366810 10.739290 9.793531 28 C 10.404172 11.260074 11.336778 10.614725 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763453 12.570716 12.585931 11.845114 11.033470 32 H 4.996512 5.235849 5.486082 5.386820 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453478 9.130952 8.773123 7.671967 38 H 8.977378 10.065922 10.544670 10.049580 9.003878 39 H 11.040461 12.020263 12.329386 11.745676 10.789641 40 H 9.890993 10.587155 10.407671 9.547445 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104950 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558847 7.926756 35 H 6.001076 7.048100 9.122693 8.858993 9.887603 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207812 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776043 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498068 13.747709 13.963595 12.959647 11.630605 33 H 9.529997 10.881044 11.436650 10.743297 9.373940 34 H 8.925877 10.206589 10.589877 9.770303 8.426571 35 H 11.126003 12.148543 12.065379 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317059 9.466573 9.573207 8.551179 7.264176 43 H 7.733768 8.983273 9.337807 8.524618 7.199308 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842615 0.000000 35 H 13.269952 6.135915 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698037 7.239591 6.963520 10.046328 38 H 4.577035 12.501057 9.261616 8.836084 11.402350 39 H 2.671658 14.634848 11.600106 11.016288 13.111404 40 H 2.674216 13.300091 11.371112 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882153 8.945372 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492069 10.401450 8.886595 43 H 3.318041 6.064244 7.698163 9.807366 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682322 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661980217 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000017 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2296 399. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.92D-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 0.000000880 0.000000104 0.000000273 2 9 -0.000001379 -0.000001460 0.000000698 3 9 -0.000001301 -0.000000069 -0.000000583 4 8 -0.000000004 -0.000000104 0.000000063 5 1 0.000000018 -0.000000366 0.000000354 6 7 -0.000000909 0.000000143 -0.000000559 7 7 -0.000001333 0.000000182 -0.000000805 8 7 -0.000000772 0.000000275 -0.000000573 9 7 0.000000433 0.000000171 0.000000095 10 7 0.000001927 0.000000572 0.000000369 11 6 -0.000001415 0.000000096 -0.000000788 12 6 -0.000000643 0.000000238 -0.000000541 13 6 -0.000000507 0.000000383 -0.000000592 14 6 -0.000000361 -0.000000066 -0.000000180 15 6 -0.000000872 -0.000000338 -0.000000031 16 6 -0.000000934 -0.000000821 0.000000265 17 6 -0.000001356 -0.000001126 0.000000360 18 6 -0.000001722 -0.000001063 0.000000216 19 6 -0.000001702 -0.000000913 -0.000000090 20 6 -0.000001343 -0.000000340 -0.000000239 21 6 -0.000000191 0.000000084 -0.000000129 22 6 0.000000313 0.000000109 0.000000031 23 6 0.000001215 0.000000235 0.000000440 24 6 0.000000966 0.000000223 0.000000236 25 6 0.000001172 0.000000293 0.000000279 26 6 0.000001716 0.000000412 0.000000423 27 6 0.000001926 0.000000360 0.000000442 28 6 0.000001571 0.000000444 0.000000289 29 6 0.000001036 0.000000414 0.000000066 30 6 0.000000829 0.000000280 0.000000118 31 6 0.000001715 0.000000574 0.000000504 32 1 -0.000001782 0.000000030 -0.000000873 33 1 -0.000000180 0.000000294 -0.000000353 34 1 -0.000000599 -0.000000800 0.000000432 35 1 -0.000002070 -0.000001434 0.000000321 36 1 -0.000000463 0.000000090 -0.000000299 37 1 0.000001652 0.000000258 0.000000553 38 1 0.000001987 0.000000420 0.000000570 39 1 0.000002320 0.000000530 0.000000639 40 1 0.000000745 0.000000367 0.000000052 41 1 0.000000407 0.000000228 -0.000000005 42 1 -0.000000804 0.000000465 -0.000000793 43 1 -0.000000189 0.000000624 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000022 Search for a local minimum. Step number 184 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.00D-11 DEPred=-1.42D-12 R=-2.12D+01 Trust test=-2.12D+01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.72265724D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002253 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 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0.00003 0.06451 D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07661 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.019373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198779 5.352531 7.722978 2 9 0 -0.353016 7.413172 1.487246 3 9 0 2.966467 10.152439 4.811433 4 8 0 2.742685 5.923941 5.048033 5 1 0 1.796858 5.734408 4.989637 6 7 0 5.148897 6.094973 1.614910 7 7 0 4.904320 8.154301 2.517147 8 7 0 4.749818 7.200353 3.460388 9 7 0 1.889744 7.722706 8.747284 10 7 0 -0.115158 9.158091 15.936222 11 6 0 5.141990 7.441101 1.432344 12 6 0 4.893846 5.982653 2.904678 13 6 0 4.426358 7.547100 4.820150 14 6 0 2.929921 7.315456 5.138502 15 6 0 2.021644 8.094502 4.130967 16 6 0 1.198408 7.391234 3.246301 17 6 0 0.432560 8.101842 2.334547 18 6 0 0.407870 9.498274 2.323063 19 6 0 1.253139 10.183150 3.174625 20 6 0 2.054957 9.486350 4.035989 21 6 0 2.579144 7.838789 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759241 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061516 6.428832 12.130135 27 6 0 0.705989 6.897850 13.384432 28 6 0 0.550902 8.274386 13.592692 29 6 0 0.755629 9.173218 12.537138 30 6 0 1.110403 8.693787 11.287465 31 6 0 0.183580 8.762083 14.885459 32 1 0 5.323336 7.910841 0.475006 33 1 0 4.805644 5.068003 3.472756 34 1 0 1.178594 6.308538 3.205818 35 1 0 -0.319249 9.997045 1.682649 36 1 0 2.596127 8.916410 6.601153 37 1 0 1.599208 4.618043 9.947929 38 1 0 1.181593 5.359944 11.990863 39 1 0 0.549171 6.204891 14.203645 40 1 0 0.635216 10.238391 12.701891 41 1 0 1.270303 9.380667 10.464041 42 1 0 4.681292 8.595155 4.962326 43 1 0 5.015465 6.929207 5.502411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045725 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439251 4.573700 0.966396 0.000000 6 N 6.823702 5.659063 5.607476 4.195884 4.770216 7 N 6.501580 5.408285 3.607156 4.006564 4.650313 8 N 5.300181 5.475171 3.704115 2.859795 3.634223 9 N 2.600469 7.604862 4.749090 4.200895 4.252277 10 N 9.343125 14.555900 11.586461 11.712372 11.627774 11 C 7.252358 5.495351 4.847937 4.596917 5.172721 12 C 5.556658 5.620058 4.973692 3.037253 3.741659 13 C 4.266691 5.828258 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464193 2.521485 16 C 5.019729 2.345564 3.633169 2.789978 2.478394 17 C 6.301859 1.345108 4.093970 4.176474 3.809929 18 C 7.039433 2.371748 3.628544 5.064847 4.817322 19 C 6.701987 3.619359 2.369721 4.885619 4.835412 20 C 5.541032 4.073389 1.369611 3.766691 3.879837 21 C 2.808353 5.800298 2.875088 2.392891 2.691253 22 C 1.769992 6.632859 4.186568 2.862903 2.980108 23 C 1.685351 8.356841 6.605692 4.426671 4.360062 24 C 2.559463 8.496009 6.070922 4.893696 4.867577 25 C 3.989952 9.716635 7.075313 6.352774 6.303237 26 C 4.677054 10.781508 8.429561 7.296398 7.211772 27 C 6.055452 11.955337 9.444492 8.636676 8.544950 28 C 6.760643 12.169658 9.299062 9.129058 9.056293 29 C 6.313199 11.243975 8.095258 8.401958 8.359088 30 C 5.005410 9.991289 6.892868 7.019039 6.992266 31 C 8.184572 13.476632 10.543413 10.553626 10.473623 32 H 8.297041 5.787337 5.420718 5.614277 6.128197 33 H 4.994105 6.004484 5.570109 2.733116 3.434795 34 H 4.728579 2.553337 4.533217 2.447050 1.973294 35 H 8.024809 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418547 9.121792 7.673495 5.198259 5.086255 38 H 4.387434 10.811880 8.814647 7.138487 7.038177 39 H 6.741423 12.805495 10.470917 9.418900 9.309996 40 H 7.148842 11.607184 8.228089 9.035345 9.006338 41 H 4.959978 9.332151 5.951855 6.591662 6.598603 42 H 4.929369 6.230370 2.321320 3.301655 4.062582 43 H 3.917977 6.721335 3.881374 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562550 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796209 14.317635 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387243 2.478173 3.777715 11.369194 15 C 4.484236 3.304211 2.948239 4.633142 12.044135 16 C 4.466329 3.853275 3.562974 5.554154 12.879493 17 C 5.175833 4.475795 4.551804 6.587133 13.653615 18 C 5.878884 4.697020 5.042466 6.827826 13.627449 19 C 5.858570 4.228431 4.604943 6.124833 12.875611 20 C 5.189945 3.492865 3.580416 5.033293 12.100938 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814775 2.304412 7.769063 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291816 9.329585 8.367543 2.436251 5.384959 26 C 11.286634 10.495424 9.453218 3.715340 4.829049 27 C 12.605780 11.717616 10.720574 4.856419 3.506367 28 C 13.013788 11.901024 11.020346 5.057156 2.591660 29 C 12.168463 10.892661 10.111041 4.213455 3.508884 30 C 10.799148 9.570963 8.760070 2.828938 4.829961 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010036 34 H 4.282512 4.214516 3.689687 5.763111 13.109422 35 H 6.717989 5.601586 6.056177 7.743471 14.279701 36 H 6.272142 4.752649 4.177038 2.555344 9.723836 37 H 9.177191 8.868225 7.660474 3.341390 7.707836 38 H 11.132843 10.555493 9.428062 4.074914 5.627907 39 H 13.403202 12.623065 11.578168 5.820033 3.487771 40 H 12.667375 11.238224 10.562434 4.851951 3.491562 41 H 10.205215 8.824011 8.118618 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978243 3.228778 2.077004 4.574820 11.838735 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341056 3.969517 3.594573 2.565990 1.398191 17 C 4.840381 4.971829 4.736706 3.836324 2.398410 18 C 5.238056 5.729035 5.117691 4.364875 2.800600 19 C 5.067301 5.565231 4.441377 3.859026 2.422322 20 C 4.526785 4.649199 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605104 23 C 8.819945 7.177292 5.635646 4.726992 5.827999 24 C 9.022444 7.606578 5.685372 4.788728 5.745952 25 C 10.386092 9.031818 7.004751 6.157928 7.020547 26 C 11.494246 9.999744 8.124566 7.291089 8.226967 27 C 12.760315 11.322587 9.360000 8.550768 9.422820 28 C 13.024843 11.762094 9.617983 8.834739 9.577039 29 C 12.064695 10.958505 8.698875 7.932128 8.569139 30 C 10.721303 9.588316 7.357759 6.558978 7.239127 31 C 14.398512 13.170078 10.990350 10.229286 10.930839 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487362 3.741655 3.832503 2.795765 2.180895 35 H 6.034951 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897711 2.194042 2.665967 37 H 9.645525 7.894567 6.547234 5.672515 6.789791 38 H 11.467271 9.835006 8.168922 7.337270 8.364297 39 H 13.628219 12.107529 10.241293 9.438122 10.353630 40 H 12.455462 11.499244 9.150828 8.426985 8.943108 41 H 10.016159 9.045470 6.721321 5.948176 6.505886 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969520 4.258901 2.988591 22 C 4.475058 5.641384 6.060765 5.465136 4.278795 23 C 6.407981 7.592693 8.190932 7.761133 6.643898 24 C 6.518126 7.594732 7.960634 7.363571 6.287381 25 C 7.821834 8.807590 9.052854 8.396688 7.400257 26 C 8.936860 9.957313 10.296960 9.712507 8.709222 27 C 10.162066 11.118647 11.366836 10.739308 9.793540 28 C 10.404183 11.260089 11.336794 10.614737 9.749954 29 C 9.470542 10.263775 10.225161 9.429960 8.605570 30 C 8.146453 8.998033 9.027804 8.249652 7.355559 31 C 11.763464 12.570732 12.585947 11.845127 11.033477 32 H 4.996509 5.235845 5.486079 5.386820 5.083811 33 H 4.296607 5.442753 6.347402 6.234894 5.235007 34 H 1.083633 2.128760 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941423 4.852676 4.840360 3.892216 2.682864 37 H 7.263818 8.453491 9.130965 8.773132 7.671972 38 H 8.977404 10.065957 10.544704 10.049602 9.003889 39 H 11.040485 12.020296 12.329419 11.745698 10.789653 40 H 9.890989 10.587149 10.407667 9.547444 8.813574 41 H 7.487241 8.271993 8.187377 7.333475 6.476627 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491978 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104952 4.162927 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596980 7.810329 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628005 7.230448 8.675840 34 H 3.870695 4.582678 6.217574 6.558856 7.926766 35 H 6.001079 7.048108 9.122707 8.859007 9.887620 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058039 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108003 5.916494 7.110850 43 H 2.776041 3.502005 5.234143 5.407104 6.721356 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498060 13.747702 13.963595 12.959652 11.630610 33 H 9.529982 10.881031 11.436644 10.743298 9.373942 34 H 8.925896 10.206607 10.589887 9.770304 8.426570 35 H 11.126034 12.148574 12.065399 10.938647 9.797698 36 H 6.254016 7.325304 7.312780 6.220073 4.921225 37 H 2.886190 4.219586 5.268025 5.307094 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317044 9.466559 9.573204 8.551185 7.264183 43 H 7.733746 8.983253 9.337798 8.524622 7.199313 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975974 5.215707 3.842613 0.000000 35 H 13.269973 6.135912 7.332426 4.262471 0.000000 36 H 8.629828 6.780746 5.429463 4.509845 5.818838 37 H 6.599717 10.698034 7.239583 6.963531 10.046343 38 H 4.577036 12.501043 9.261594 8.836111 11.402391 39 H 2.671658 14.634837 11.600089 11.016312 13.111444 40 H 2.674216 13.300100 11.371118 10.291473 11.063135 41 H 4.594840 10.879719 8.942918 7.882143 8.945359 42 H 10.896139 4.584381 3.830807 4.536830 6.142230 43 H 10.712056 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213233 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543073 6.332606 4.960174 4.304857 0.000000 41 H 4.110383 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492044 10.401431 8.886609 43 H 3.318042 6.064233 7.698128 9.807339 9.053717 41 42 43 41 H 0.000000 42 H 6.520793 0.000000 43 H 6.682340 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659603936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000030 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3262. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2146 1852. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3400 2697. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000824 0.000000147 0.000000333 2 9 -0.000001368 -0.000001477 0.000000665 3 9 -0.000001259 -0.000000031 -0.000000514 4 8 -0.000000013 -0.000000052 0.000000096 5 1 0.000000043 -0.000000370 0.000000344 6 7 -0.000001043 0.000000124 -0.000000625 7 7 -0.000001294 0.000000199 -0.000000778 8 7 -0.000000831 0.000000272 -0.000000722 9 7 0.000000453 0.000000176 0.000000020 10 7 0.000001919 0.000000577 0.000000384 11 6 -0.000001368 0.000000127 -0.000000723 12 6 -0.000000509 0.000000244 -0.000000419 13 6 -0.000000584 0.000000337 -0.000000583 14 6 -0.000000426 0.000000021 -0.000000173 15 6 -0.000000874 -0.000000543 -0.000000020 16 6 -0.000000869 -0.000000721 0.000000292 17 6 -0.000001337 -0.000001108 0.000000431 18 6 -0.000001795 -0.000001206 0.000000190 19 6 -0.000001766 -0.000000634 -0.000000149 20 6 -0.000001272 -0.000000516 -0.000000251 21 6 -0.000000175 0.000000032 -0.000000162 22 6 0.000000319 0.000000089 0.000000086 23 6 0.000001278 0.000000200 0.000000326 24 6 0.000000940 0.000000251 0.000000238 25 6 0.000001169 0.000000334 0.000000267 26 6 0.000001704 0.000000390 0.000000450 27 6 0.000001875 0.000000555 0.000000521 28 6 0.000001560 0.000000428 0.000000328 29 6 0.000001010 0.000000336 0.000000230 30 6 0.000000842 0.000000283 0.000000123 31 6 0.000001786 0.000000493 0.000000283 32 1 -0.000001787 0.000000032 -0.000000879 33 1 -0.000000175 0.000000287 -0.000000346 34 1 -0.000000616 -0.000000776 0.000000440 35 1 -0.000002066 -0.000001428 0.000000325 36 1 -0.000000465 0.000000082 -0.000000289 37 1 0.000001659 0.000000247 0.000000550 38 1 0.000001966 0.000000403 0.000000561 39 1 0.000002312 0.000000538 0.000000594 40 1 0.000000772 0.000000337 0.000000035 41 1 0.000000428 0.000000232 -0.000000011 42 1 -0.000000799 0.000000453 -0.000000809 43 1 -0.000000165 0.000000635 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000023 Search for a local minimum. Step number 185 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 2.27D-12 DEPred=-4.02D-12 R=-5.66D-01 Trust test=-5.66D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.68653641D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00003 -0.00003 -3.08790 D80 0.05420 -0.00000 0.00000 -0.00003 -0.00003 0.05417 D81 0.06451 -0.00000 0.00000 -0.00003 -0.00003 0.06447 D82 -3.07661 -0.00000 0.00000 -0.00003 -0.00003 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.204966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353024 7.413154 1.487262 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742701 5.923939 5.048036 5 1 0 1.796875 5.734402 4.989638 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749822 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441112 1.432337 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929930 7.315455 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253126 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838788 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061476 6.428831 12.130125 27 6 0 0.705947 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755664 9.173222 12.537144 30 6 0 1.110439 8.693790 11.287472 31 6 0 0.183574 8.762087 14.885454 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805655 5.068012 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319270 9.997027 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947929 38 1 0 1.181521 5.359940 11.990846 39 1 0 0.549098 6.204889 14.203627 40 1 0 0.635281 10.238398 12.701903 41 1 0 1.270369 9.380672 10.464054 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015477 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659064 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475173 3.704112 2.859796 3.634220 9 N 2.600468 7.604852 4.749090 4.200895 4.252279 10 N 9.343125 14.555881 11.586458 11.712372 11.627775 11 C 7.252362 5.495355 4.847933 4.596918 5.172718 12 C 5.556664 5.620059 4.973689 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605691 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352773 6.303237 26 C 4.677054 10.781476 8.429561 7.296397 7.211767 27 C 6.055453 11.955305 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992273 31 C 8.184572 13.476614 10.543411 10.553626 10.473624 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994112 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673494 5.198258 5.086254 38 H 4.387434 10.811836 8.814650 7.138487 7.038167 39 H 6.741423 12.805454 10.470919 9.418900 9.309988 40 H 7.148842 11.607192 8.228083 9.035345 9.006348 41 H 4.959978 9.332166 5.951849 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362254 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484234 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853279 3.562976 5.554147 12.879481 17 C 5.175833 4.475799 4.551806 6.587123 13.653599 18 C 5.878884 4.697023 5.042467 6.827816 13.627431 19 C 5.858568 4.228433 4.604944 6.124826 12.875597 20 C 5.189942 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892655 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760066 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743459 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707839 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238214 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989549 43 H 3.978243 3.228777 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698871 7.932126 8.569136 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795766 2.180895 35 H 6.034954 6.692164 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835026 8.168944 7.337273 8.364283 39 H 13.628231 12.107545 10.241311 9.438124 10.353617 40 H 12.455453 11.499237 9.150817 8.426982 8.943108 41 H 10.016148 9.045460 6.721307 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592680 8.190919 7.761124 6.643893 24 C 6.518117 7.594719 7.960621 7.363561 6.287375 25 C 7.821823 8.807575 9.052839 8.396678 7.400250 26 C 8.936840 9.957287 10.296934 9.712489 8.709212 27 C 10.162047 11.118621 11.366809 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614724 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763453 12.570716 12.585930 11.845114 11.033469 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296606 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130951 8.773122 7.671967 38 H 8.977378 10.065921 10.544669 10.049579 9.003877 39 H 11.040461 12.020263 12.329386 11.745675 10.789641 40 H 9.890993 10.587154 10.407670 9.547444 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776043 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743297 9.373940 34 H 8.925876 10.206588 10.589877 9.770302 8.426570 35 H 11.126002 12.148542 12.065378 10.938641 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317060 9.466573 9.573208 8.551179 7.264176 43 H 7.733769 8.983273 9.337807 8.524619 7.199308 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842614 0.000000 35 H 13.269951 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698037 7.239591 6.963519 10.046327 38 H 4.577036 12.501057 9.261616 8.836084 11.402349 39 H 2.671658 14.634848 11.600107 11.016288 13.111403 40 H 2.674216 13.300090 11.371111 10.291478 11.063139 41 H 4.594840 10.879708 8.942909 7.882153 8.945371 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327082 4.661737 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492069 10.401450 8.886595 43 H 3.318041 6.064244 7.698164 9.807367 9.053705 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682322 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662246722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000030 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2619 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000888 0.000000106 0.000000285 2 9 -0.000001386 -0.000001460 0.000000699 3 9 -0.000001288 -0.000000047 -0.000000581 4 8 -0.000000012 -0.000000113 0.000000058 5 1 0.000000018 -0.000000373 0.000000353 6 7 -0.000000871 0.000000134 -0.000000559 7 7 -0.000001346 0.000000143 -0.000000790 8 7 -0.000000753 0.000000290 -0.000000551 9 7 0.000000441 0.000000150 0.000000074 10 7 0.000001924 0.000000578 0.000000384 11 6 -0.000001430 0.000000111 -0.000000806 12 6 -0.000000685 0.000000257 -0.000000539 13 6 -0.000000483 0.000000386 -0.000000599 14 6 -0.000000352 -0.000000041 -0.000000150 15 6 -0.000000882 -0.000000361 -0.000000045 16 6 -0.000000932 -0.000000801 0.000000276 17 6 -0.000001347 -0.000001157 0.000000364 18 6 -0.000001756 -0.000001141 0.000000171 19 6 -0.000001697 -0.000000738 -0.000000090 20 6 -0.000001333 -0.000000440 -0.000000200 21 6 -0.000000206 0.000000079 -0.000000107 22 6 0.000000315 0.000000139 0.000000010 23 6 0.000001210 0.000000223 0.000000433 24 6 0.000000977 0.000000233 0.000000212 25 6 0.000001172 0.000000287 0.000000280 26 6 0.000001704 0.000000397 0.000000470 27 6 0.000001919 0.000000424 0.000000448 28 6 0.000001556 0.000000470 0.000000345 29 6 0.000001030 0.000000364 0.000000117 30 6 0.000000820 0.000000327 0.000000140 31 6 0.000001749 0.000000525 0.000000375 32 1 -0.000001781 0.000000028 -0.000000877 33 1 -0.000000179 0.000000292 -0.000000358 34 1 -0.000000595 -0.000000796 0.000000427 35 1 -0.000002072 -0.000001420 0.000000321 36 1 -0.000000460 0.000000068 -0.000000302 37 1 0.000001651 0.000000263 0.000000557 38 1 0.000001985 0.000000416 0.000000559 39 1 0.000002318 0.000000529 0.000000620 40 1 0.000000755 0.000000358 0.000000040 41 1 0.000000415 0.000000224 -0.000000010 42 1 -0.000000804 0.000000458 -0.000000790 43 1 -0.000000196 0.000000628 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 Search for a local minimum. Step number 186 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 3.64D-12 DEPred=-4.20D-12 R=-8.65D-01 Trust test=-8.65D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.86191774D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001194 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00002 0.00002 -3.08788 D80 0.05417 0.00000 0.00000 0.00002 0.00002 0.05418 D81 0.06447 0.00000 0.00000 0.00002 0.00002 0.06449 D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.235458D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198784 5.352530 7.722978 2 9 0 -0.353020 7.413163 1.487254 3 9 0 2.966465 10.152438 4.811432 4 8 0 2.742693 5.923940 5.048034 5 1 0 1.796866 5.734405 4.989638 6 7 0 5.148898 6.094978 1.614906 7 7 0 4.904319 8.154306 2.517145 8 7 0 4.749820 7.200357 3.460386 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115162 9.158093 15.936219 11 6 0 5.141988 7.441106 1.432341 12 6 0 4.893849 5.982657 2.904675 13 6 0 4.426361 7.547103 4.820148 14 6 0 2.929925 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130969 16 6 0 1.198407 7.391229 3.246306 17 6 0 0.432556 8.101836 2.334553 18 6 0 0.407863 9.498268 2.323069 19 6 0 1.253133 10.183146 3.174628 20 6 0 2.054955 9.486348 4.035991 21 6 0 2.579149 7.838789 6.473703 22 6 0 2.214451 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343259 24 6 0 1.640889 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061497 6.428831 12.130130 27 6 0 0.705969 6.897850 13.384426 28 6 0 0.550900 8.274388 13.592690 29 6 0 0.755645 9.173220 12.537141 30 6 0 1.110420 8.693788 11.287468 31 6 0 0.183577 8.762084 14.885457 32 1 0 5.323331 7.910847 0.475003 33 1 0 4.805650 5.068007 3.472753 34 1 0 1.178595 6.308534 3.205823 35 1 0 -0.319259 9.997037 1.682656 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599212 4.618043 9.947930 38 1 0 1.181558 5.359943 11.990855 39 1 0 0.549136 6.204890 14.203636 40 1 0 0.635247 10.238394 12.701897 41 1 0 1.270334 9.380669 10.464047 42 1 0 4.681293 8.595158 4.962324 43 1 0 5.015470 6.929212 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045720 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823704 5.659065 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006564 4.650312 8 N 5.300184 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604857 4.749090 4.200895 4.252278 10 N 9.343125 14.555891 11.586460 11.712372 11.627774 11 C 7.252360 5.495353 4.847935 4.596917 5.172720 12 C 5.556661 5.620059 4.973691 3.037253 3.741657 13 C 4.266693 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019726 2.345564 3.633169 2.789978 2.478392 17 C 6.301854 1.345108 4.093970 4.176474 3.809927 18 C 7.039429 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632855 4.186568 2.862903 2.980108 23 C 1.685351 8.356834 6.605692 4.426671 4.360061 24 C 2.559463 8.496002 6.070922 4.893696 4.867577 25 C 3.989952 9.716627 7.075312 6.352774 6.303237 26 C 4.677054 10.781492 8.429561 7.296398 7.211770 27 C 6.055452 11.955321 9.444492 8.636676 8.544947 28 C 6.760643 12.169649 9.299061 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359090 30 C 5.005410 9.991289 6.892867 7.019039 6.992269 31 C 8.184572 13.476623 10.543412 10.553626 10.473623 32 H 8.297043 5.787340 5.420716 5.614277 6.128196 33 H 4.994108 6.004485 5.570107 2.733116 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024804 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121784 7.673495 5.198259 5.086255 38 H 4.387434 10.811858 8.814648 7.138487 7.038172 39 H 6.741423 12.805475 10.470918 9.418900 9.309992 40 H 7.148842 11.607188 8.228086 9.035345 9.006343 41 H 4.959978 9.332158 5.951852 6.591663 6.598609 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917982 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466330 3.853276 3.562975 5.554150 12.879487 17 C 5.175834 4.475797 4.551805 6.587128 13.653607 18 C 5.878885 4.697021 5.042466 6.827821 13.627441 19 C 5.858569 4.228432 4.604944 6.124830 12.875604 20 C 5.189944 3.492865 3.580415 5.033290 12.100934 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851542 1.340486 8.896646 23 C 8.459939 7.970565 6.814777 2.304412 7.769063 24 C 8.869260 8.021124 7.003901 1.338563 6.855551 25 C 10.291817 9.329586 8.367545 2.436251 5.384959 26 C 11.286640 10.495429 9.453224 3.715341 4.829049 27 C 12.605785 11.717621 10.720580 4.856419 3.506366 28 C 13.013789 11.901024 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799147 9.570960 8.760068 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282514 4.214519 3.689688 5.763108 13.109416 35 H 6.717990 5.601588 6.056178 7.743465 14.279690 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660477 3.341391 7.707837 38 H 11.132851 10.555501 9.428071 4.074915 5.627906 39 H 13.403209 12.623071 11.578175 5.820033 3.487771 40 H 12.667371 11.238219 10.562429 4.851950 3.491562 41 H 10.205210 8.824005 8.118612 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838738 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840382 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177295 5.635649 4.726992 5.827996 24 C 9.022446 7.606580 5.685375 4.788728 5.745949 25 C 10.386093 9.031820 7.004754 6.157928 7.020544 26 C 11.494251 9.999750 8.124573 7.291089 8.226962 27 C 12.760319 11.322592 9.360006 8.550768 9.422815 28 C 13.024843 11.762096 9.617985 8.834738 9.577036 29 C 12.064693 10.958504 8.698873 7.932127 8.569137 30 C 10.721301 9.588315 7.357757 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229286 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894570 6.547237 5.672515 6.789788 38 H 11.467278 9.835016 8.168932 7.337272 8.364290 39 H 13.628225 12.107536 10.241302 9.438123 10.353624 40 H 12.455458 11.499241 9.150823 8.426983 8.943108 41 H 10.016153 9.045466 6.721314 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475055 5.641381 6.060761 5.465134 4.278794 23 C 6.407976 7.592687 8.190926 7.761129 6.643896 24 C 6.518122 7.594726 7.960628 7.363566 6.287378 25 C 7.821829 8.807583 9.052847 8.396683 7.400253 26 C 8.936850 9.957300 10.296947 9.712498 8.709217 27 C 10.162057 11.118634 11.366823 10.739299 9.793535 28 C 10.404177 11.260081 11.336786 10.614731 9.749950 29 C 9.470541 10.263773 10.225159 9.429957 8.605569 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763459 12.570724 12.585939 11.845120 11.033473 32 H 4.996511 5.235847 5.486080 5.386821 5.083810 33 H 4.296607 5.442753 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263812 8.453484 9.130959 8.773127 7.671970 38 H 8.977391 10.065940 10.544687 10.049591 9.003883 39 H 11.040473 12.020280 12.329403 11.745687 10.789647 40 H 9.890991 10.587151 10.407668 9.547444 8.813573 41 H 7.487245 8.271999 8.187381 7.333478 6.476628 42 H 4.065053 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628009 7.230451 8.675843 34 H 3.870694 4.582675 6.217569 6.558851 7.926761 35 H 6.001078 7.048104 9.122700 8.859000 9.887611 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110852 43 H 2.776042 3.502008 5.234148 5.407109 6.721360 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498064 13.747706 13.963595 12.959650 11.630607 33 H 9.529989 10.881037 11.436647 10.743297 9.373942 34 H 8.925886 10.206598 10.589882 9.770303 8.426570 35 H 11.126019 12.148559 12.065389 10.938644 9.797697 36 H 6.254017 7.325304 7.312780 6.220071 4.921224 37 H 2.886190 4.219587 5.268026 5.307095 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317051 9.466566 9.573205 8.551182 7.264180 43 H 7.733757 8.983262 9.337803 8.524621 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855332 4.163681 0.000000 34 H 11.975969 5.215709 3.842614 0.000000 35 H 13.269962 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698035 7.239587 6.963525 10.046335 38 H 4.577036 12.501050 9.261605 8.836098 11.402371 39 H 2.671658 14.634842 11.600097 11.016300 13.111424 40 H 2.674216 13.300096 11.371115 10.291475 11.063137 41 H 4.594840 10.879714 8.942914 7.882148 8.945365 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712060 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110380 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492056 10.401440 8.886602 43 H 3.318042 6.064238 7.698145 9.807352 9.053711 41 42 43 41 H 0.000000 42 H 6.520784 0.000000 43 H 6.682332 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660755421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2264 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.92D-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 0.000000835 0.000000139 0.000000325 2 9 -0.000001371 -0.000001474 0.000000673 3 9 -0.000001290 -0.000000051 -0.000000547 4 8 -0.000000019 -0.000000084 0.000000083 5 1 0.000000044 -0.000000366 0.000000345 6 7 -0.000001018 0.000000151 -0.000000575 7 7 -0.000001297 0.000000234 -0.000000819 8 7 -0.000000821 0.000000259 -0.000000652 9 7 0.000000457 0.000000156 0.000000016 10 7 0.000001914 0.000000586 0.000000407 11 6 -0.000001380 0.000000090 -0.000000741 12 6 -0.000000529 0.000000210 -0.000000504 13 6 -0.000000572 0.000000357 -0.000000571 14 6 -0.000000419 0.000000012 -0.000000122 15 6 -0.000000854 -0.000000489 -0.000000013 16 6 -0.000000887 -0.000000759 0.000000288 17 6 -0.000001366 -0.000001132 0.000000389 18 6 -0.000001796 -0.000001205 0.000000179 19 6 -0.000001744 -0.000000600 -0.000000127 20 6 -0.000001247 -0.000000496 -0.000000218 21 6 -0.000000188 0.000000033 -0.000000142 22 6 0.000000324 0.000000121 0.000000058 23 6 0.000001268 0.000000207 0.000000343 24 6 0.000000942 0.000000252 0.000000239 25 6 0.000001171 0.000000322 0.000000268 26 6 0.000001698 0.000000387 0.000000463 27 6 0.000001877 0.000000565 0.000000509 28 6 0.000001546 0.000000459 0.000000378 29 6 0.000001012 0.000000315 0.000000236 30 6 0.000000838 0.000000303 0.000000134 31 6 0.000001806 0.000000461 0.000000205 32 1 -0.000001788 0.000000032 -0.000000868 33 1 -0.000000177 0.000000293 -0.000000344 34 1 -0.000000610 -0.000000788 0.000000436 35 1 -0.000002068 -0.000001423 0.000000322 36 1 -0.000000463 0.000000070 -0.000000296 37 1 0.000001657 0.000000253 0.000000551 38 1 0.000001967 0.000000408 0.000000558 39 1 0.000002311 0.000000535 0.000000589 40 1 0.000000775 0.000000337 0.000000029 41 1 0.000000430 0.000000229 -0.000000013 42 1 -0.000000797 0.000000460 -0.000000808 43 1 -0.000000171 0.000000632 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000024 Search for a local minimum. Step number 187 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.68D-11 DEPred=-1.24D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-7.88402273D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19520 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00004 -0.00004 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06449 -0.00000 0.00000 -0.00004 -0.00004 0.06445 D82 -3.07663 -0.00000 0.00000 -0.00004 -0.00004 -3.07667 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.854795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198795 5.352530 7.722980 2 9 0 -0.353030 7.413144 1.487271 3 9 0 2.966459 10.152437 4.811429 4 8 0 2.742708 5.923939 5.048037 5 1 0 1.796883 5.734399 4.989639 6 7 0 5.148899 6.094990 1.614900 7 7 0 4.904315 8.154316 2.517139 8 7 0 4.749823 7.200367 3.460380 9 7 0 1.889752 7.722705 8.747284 10 7 0 -0.115170 9.158098 15.936214 11 6 0 5.141983 7.441118 1.432334 12 6 0 4.893855 5.982667 2.904669 13 6 0 4.426367 7.547111 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130973 16 6 0 1.198406 7.391219 3.246315 17 6 0 0.432547 8.101821 2.334566 18 6 0 0.407847 9.498253 2.323080 19 6 0 1.253118 10.183136 3.174634 20 6 0 2.054948 9.486342 4.035993 21 6 0 2.579157 7.838788 6.473704 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759250 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318414 11.067498 26 6 0 1.061454 6.428830 12.130119 27 6 0 0.705923 6.897849 13.384414 28 6 0 0.550896 8.274390 13.592687 29 6 0 0.755684 9.173225 12.537148 30 6 0 1.110460 8.693792 11.287476 31 6 0 0.183570 8.762088 14.885452 32 1 0 5.323321 7.910859 0.474996 33 1 0 4.805662 5.068017 3.472748 34 1 0 1.178598 6.308523 3.205833 35 1 0 -0.319281 9.997017 1.682671 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599221 4.618042 9.947930 38 1 0 1.181480 5.359938 11.990836 39 1 0 0.549057 6.204888 14.203616 40 1 0 0.635317 10.238401 12.701910 41 1 0 1.270407 9.380674 10.464062 42 1 0 4.681293 8.595168 4.962318 43 1 0 5.015482 6.929223 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439245 4.573700 0.966396 0.000000 6 N 6.823709 5.659067 5.607470 4.195884 4.770210 7 N 6.501586 5.408293 3.607151 4.006566 4.650311 8 N 5.300189 5.475175 3.704111 2.859796 3.634219 9 N 2.600468 7.604847 4.749089 4.200895 4.252279 10 N 9.343125 14.555872 11.586457 11.712372 11.627775 11 C 7.252364 5.495358 4.847931 4.596918 5.172717 12 C 5.556666 5.620061 4.973687 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522417 3.618354 2.364492 2.464193 2.521482 16 C 5.019717 2.345564 3.633169 2.789979 2.478388 17 C 6.301844 1.345108 4.093970 4.176475 3.809924 18 C 7.039419 2.371748 3.628544 5.064848 4.817318 19 C 6.701979 3.619360 2.369721 4.885620 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800294 2.875088 2.392890 2.691256 22 C 1.769991 6.632847 4.186568 2.862903 2.980109 23 C 1.685351 8.356818 6.605691 4.426670 4.360060 24 C 2.559463 8.495988 6.070922 4.893696 4.867577 25 C 3.989952 9.716611 7.075311 6.352773 6.303237 26 C 4.677054 10.781459 8.429562 7.296397 7.211764 27 C 6.055453 11.955289 9.444492 8.636676 8.544943 28 C 6.760643 12.169631 9.299059 9.129058 9.056294 29 C 6.313200 11.243972 8.095252 8.401958 8.359097 30 C 5.005410 9.991290 6.892863 7.019039 6.992276 31 C 8.184572 13.476604 10.543409 10.553626 10.473624 32 H 8.297047 5.787346 5.420712 5.614278 6.128193 33 H 4.994115 6.004485 5.570104 2.733115 3.434789 34 H 4.728567 2.553336 4.533218 2.447052 1.973287 35 H 8.024793 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121767 7.673494 5.198258 5.086253 38 H 4.387435 10.811812 8.814652 7.138487 7.038160 39 H 6.741423 12.805432 10.470919 9.418899 9.309983 40 H 7.148842 11.607198 8.228080 9.035345 9.006353 41 H 4.959978 9.332177 5.951846 6.591663 6.598622 42 H 4.929377 6.230373 2.321317 3.301655 4.062582 43 H 3.917992 6.721338 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600051 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796213 14.317641 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387244 2.478173 3.777714 11.369192 15 C 4.484234 3.304213 2.948239 4.633136 12.044125 16 C 4.466331 3.853280 3.562977 5.554143 12.879475 17 C 5.175835 4.475801 4.551808 6.587119 13.653591 18 C 5.878885 4.697025 5.042468 6.827811 13.627423 19 C 5.858568 4.228433 4.604944 6.124823 12.875591 20 C 5.189941 3.492864 3.580414 5.033286 12.100926 21 C 5.766488 4.600035 3.768221 2.378638 9.926684 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459944 7.970569 6.814783 2.304412 7.769064 24 C 8.869264 8.021128 7.003906 1.338563 6.855551 25 C 10.291821 9.329589 8.367549 2.436251 5.384959 26 C 11.286651 10.495440 9.453237 3.715341 4.829049 27 C 12.605795 11.717630 10.720591 4.856419 3.506366 28 C 13.013793 11.901026 11.020351 5.057156 2.591660 29 C 12.168458 10.892653 10.111034 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829960 31 C 14.417887 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585638 14.010044 34 H 4.282517 4.214524 3.689692 5.763101 13.109406 35 H 6.717991 5.601592 6.056180 7.743454 14.279669 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177199 8.868231 7.660483 3.341391 7.707840 38 H 11.132869 10.555519 9.428093 4.074917 5.627906 39 H 13.403223 12.623085 11.578192 5.820034 3.487771 40 H 12.667363 11.238208 10.562418 4.851949 3.491562 41 H 10.205200 8.823991 8.118598 2.465721 5.649230 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978243 3.228777 2.077004 4.574829 11.838746 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341061 3.969519 3.594575 2.565990 1.398191 17 C 4.840386 4.971831 4.736708 3.836324 2.398410 18 C 5.238060 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575143 2.567058 3.605098 23 C 8.819951 7.177302 5.635656 4.726992 5.827990 24 C 9.022449 7.606585 5.685380 4.788728 5.745943 25 C 10.386096 9.031825 7.004759 6.157928 7.020538 26 C 11.494261 9.999764 8.124587 7.291091 8.226951 27 C 12.760328 11.322604 9.360019 8.550769 9.422804 28 C 13.024845 11.762100 9.617989 8.834738 9.577029 29 C 12.064688 10.958501 8.698868 7.932125 8.569136 30 C 10.721295 9.588311 7.357750 6.558975 7.239126 31 C 14.398514 13.170084 10.990356 10.229284 10.930829 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164561 34 H 4.487370 3.741660 3.832506 2.795766 2.180895 35 H 6.034956 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248842 2.897708 2.194042 2.665967 37 H 9.645532 7.894576 6.547243 5.672514 6.789782 38 H 11.467295 9.835037 8.168956 7.337275 8.364276 39 H 13.628238 12.107553 10.241320 9.438124 10.353610 40 H 12.455447 11.499232 9.150811 8.426980 8.943109 41 H 10.016141 9.045455 6.721298 5.948171 6.505893 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969516 4.258898 2.988589 22 C 4.475049 5.641374 6.060754 5.465129 4.278791 23 C 6.407965 7.592673 8.190913 7.761120 6.643890 24 C 6.518112 7.594713 7.960615 7.363557 6.287373 25 C 7.821818 8.807569 9.052832 8.396673 7.400247 26 C 8.936830 9.957273 10.296920 9.712480 8.709207 27 C 10.162037 11.118607 11.366796 10.739280 9.793525 28 C 10.404166 11.260066 11.336769 10.614719 9.749944 29 C 9.470540 10.263771 10.225156 9.429954 8.605566 30 C 8.146453 8.998033 9.027802 8.249648 7.355555 31 C 11.763447 12.570708 12.585922 11.845107 11.033466 32 H 4.996514 5.235851 5.486083 5.386821 5.083808 33 H 4.296607 5.442753 6.347401 6.234893 5.235004 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682865 37 H 7.263801 8.453470 9.130945 8.773118 7.671964 38 H 8.977363 10.065902 10.544651 10.049567 9.003871 39 H 11.040448 12.020245 12.329368 11.745663 10.789634 40 H 9.890996 10.587159 10.407674 9.547446 8.813573 41 H 7.487256 8.272013 8.187394 7.333486 6.476631 42 H 4.065054 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856898 10.014253 11.358260 33 H 4.651907 5.283631 6.628016 7.230457 8.675849 34 H 3.870693 4.582670 6.217559 6.558842 7.926751 35 H 6.001075 7.048096 9.122685 8.858985 9.887594 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624226 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916502 7.110858 43 H 2.776043 3.502014 5.234159 5.407119 6.721370 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715728 2.449767 1.429692 2.451710 3.716076 32 H 12.498072 13.747713 13.963596 12.959644 11.630602 33 H 9.530004 10.881051 11.436653 10.743296 9.373939 34 H 8.925866 10.206578 10.589872 9.770303 8.426571 35 H 11.125986 12.148525 12.065369 10.938640 9.797695 36 H 6.254019 7.325305 7.312778 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874750 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874470 3.395563 2.146080 1.084159 42 H 8.317068 9.466580 9.573209 8.551175 7.264172 43 H 7.733781 8.983284 9.337811 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855338 4.163681 0.000000 34 H 11.975958 5.215714 3.842615 0.000000 35 H 13.269941 6.135918 7.332425 4.262470 0.000000 36 H 8.629825 6.780743 5.429461 4.509844 5.818836 37 H 6.599721 10.698039 7.239594 6.963514 10.046320 38 H 4.577035 12.501065 9.261628 8.836069 11.402327 39 H 2.671658 14.634853 11.600116 11.016274 13.111381 40 H 2.674216 13.300085 11.371108 10.291481 11.063144 41 H 4.594839 10.879702 8.942904 7.882160 8.945380 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712068 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610478 2.213229 0.000000 39 H 8.327083 4.661736 2.451589 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083292 8.492083 10.401461 8.886587 43 H 3.318041 6.064249 7.698182 9.807382 9.053697 41 42 43 41 H 0.000000 42 H 6.520763 0.000000 43 H 6.682311 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663246025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3211 1061. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000896 0.000000089 0.000000256 2 9 -0.000001379 -0.000001448 0.000000714 3 9 -0.000001307 -0.000000069 -0.000000604 4 8 -0.000000004 -0.000000114 0.000000059 5 1 0.000000007 -0.000000373 0.000000356 6 7 -0.000000869 0.000000135 -0.000000555 7 7 -0.000001346 0.000000138 -0.000000795 8 7 -0.000000756 0.000000288 -0.000000534 9 7 0.000000435 0.000000183 0.000000087 10 7 0.000001926 0.000000576 0.000000377 11 6 -0.000001430 0.000000112 -0.000000808 12 6 -0.000000684 0.000000262 -0.000000548 13 6 -0.000000479 0.000000392 -0.000000613 14 6 -0.000000332 -0.000000051 -0.000000179 15 6 -0.000000907 -0.000000312 -0.000000064 16 6 -0.000000939 -0.000000815 0.000000276 17 6 -0.000001341 -0.000001134 0.000000354 18 6 -0.000001709 -0.000001061 0.000000219 19 6 -0.000001708 -0.000000934 -0.000000102 20 6 -0.000001350 -0.000000351 -0.000000211 21 6 -0.000000195 0.000000088 -0.000000140 22 6 0.000000307 0.000000122 0.000000029 23 6 0.000001202 0.000000222 0.000000460 24 6 0.000000973 0.000000214 0.000000236 25 6 0.000001173 0.000000291 0.000000279 26 6 0.000001705 0.000000397 0.000000462 27 6 0.000001926 0.000000379 0.000000435 28 6 0.000001559 0.000000469 0.000000333 29 6 0.000001037 0.000000388 0.000000079 30 6 0.000000823 0.000000319 0.000000131 31 6 0.000001729 0.000000551 0.000000445 32 1 -0.000001780 0.000000029 -0.000000878 33 1 -0.000000179 0.000000290 -0.000000356 34 1 -0.000000592 -0.000000796 0.000000427 35 1 -0.000002065 -0.000001432 0.000000327 36 1 -0.000000461 0.000000088 -0.000000301 37 1 0.000001648 0.000000254 0.000000563 38 1 0.000001991 0.000000416 0.000000562 39 1 0.000002321 0.000000527 0.000000632 40 1 0.000000748 0.000000368 0.000000044 41 1 0.000000409 0.000000226 -0.000000011 42 1 -0.000000805 0.000000457 -0.000000787 43 1 -0.000000196 0.000000622 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000023 Search for a local minimum. Step number 188 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -3.87D-11 DEPred=-4.85D-12 R= 7.96D+00 Trust test= 7.96D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.62606185D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002163 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 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D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19520 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08792 0.00000 0.00000 0.00003 0.00003 -3.08789 D80 0.05415 0.00000 0.00000 0.00003 0.00003 0.05418 D81 0.06445 0.00000 0.00000 0.00003 0.00003 0.06449 D82 -3.07667 0.00000 0.00000 0.00003 0.00003 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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 0.000022 0.000004 NO Predicted change in Energy=-3.893569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413161 1.487256 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742694 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989639 6 7 0 5.148899 6.094980 1.614906 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982658 2.904674 13 6 0 4.426362 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101834 2.334555 18 6 0 0.407861 9.498266 2.323070 19 6 0 1.253131 10.183145 3.174628 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061492 6.428831 12.130129 27 6 0 0.705963 6.897849 13.384425 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755650 9.173221 12.537142 30 6 0 1.110425 8.693789 11.287469 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323330 7.910848 0.475002 33 1 0 4.805652 5.068008 3.472752 34 1 0 1.178595 6.308533 3.205824 35 1 0 -0.319261 9.997035 1.682658 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181549 5.359942 11.990853 39 1 0 0.549126 6.204889 14.203634 40 1 0 0.635255 10.238395 12.701898 41 1 0 1.270344 9.380670 10.464049 42 1 0 4.681293 8.595159 4.962323 43 1 0 5.015472 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659066 5.607474 4.195884 4.770215 7 N 6.501582 5.408288 3.607153 4.006564 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634222 9 N 2.600468 7.604856 4.749090 4.200895 4.252278 10 N 9.343125 14.555888 11.586460 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596917 5.172720 12 C 5.556661 5.620060 4.973691 3.037253 3.741658 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301854 1.345108 4.093970 4.176474 3.809927 18 C 7.039428 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392891 2.691254 22 C 1.769992 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496001 6.070922 4.893696 4.867577 25 C 3.989952 9.716625 7.075312 6.352774 6.303236 26 C 4.677054 10.781488 8.429561 7.296398 7.211769 27 C 6.055452 11.955317 9.444492 8.636676 8.544946 28 C 6.760643 12.169647 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992269 31 C 8.184572 13.476620 10.543412 10.553626 10.473622 32 H 8.297044 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004486 5.570107 2.733116 3.434794 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198259 5.086254 38 H 4.387434 10.811853 8.814649 7.138487 7.038170 39 H 6.741423 12.805469 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332160 5.951852 6.591663 6.598610 42 H 4.929371 6.230372 2.321319 3.301655 4.062582 43 H 3.917982 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466331 3.853277 3.562976 5.554149 12.879485 17 C 5.175835 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697021 5.042467 6.827820 13.627438 19 C 5.858570 4.228431 4.604944 6.124829 12.875603 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495430 9.453226 3.715341 4.829049 27 C 12.605786 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214519 3.689689 5.763107 13.109415 35 H 6.717991 5.601588 6.056179 7.743464 14.279688 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660478 3.341391 7.707837 38 H 11.132853 10.555503 9.428074 4.074915 5.627906 39 H 13.403211 12.623073 11.578177 5.820033 3.487771 40 H 12.667370 11.238218 10.562428 4.851950 3.491562 41 H 10.205209 8.824003 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971831 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726993 5.827996 24 C 9.022446 7.606581 5.685375 4.788728 5.745948 25 C 10.386093 9.031821 7.004754 6.157928 7.020543 26 C 11.494252 9.999752 8.124574 7.291090 8.226961 27 C 12.760320 11.322594 9.360007 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239127 31 C 14.398513 13.170081 10.990353 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487365 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547237 5.672515 6.789788 38 H 11.467280 9.835019 8.168935 7.337272 8.364289 39 H 13.628226 12.107539 10.241304 9.438123 10.353622 40 H 12.455456 11.499240 9.150821 8.426983 8.943108 41 H 10.016152 9.045464 6.721312 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060761 5.465134 4.278794 23 C 6.407975 7.592686 8.190925 7.761129 6.643895 24 C 6.518121 7.594725 7.960627 7.363566 6.287378 25 C 7.821827 8.807581 9.052846 8.396682 7.400253 26 C 8.936848 9.957297 10.296944 9.712496 8.709216 27 C 10.162055 11.118631 11.366820 10.739297 9.793534 28 C 10.404176 11.260079 11.336784 10.614730 9.749950 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763457 12.570722 12.585937 11.845119 11.033472 32 H 4.996511 5.235847 5.486080 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263812 8.453483 9.130958 8.773127 7.671969 38 H 8.977388 10.065935 10.544683 10.049588 9.003882 39 H 11.040470 12.020275 12.329399 11.745684 10.789645 40 H 9.890991 10.587152 10.407669 9.547444 8.813573 41 H 7.487246 8.272000 8.187383 7.333479 6.476628 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926760 35 H 6.001077 7.048103 9.122699 8.858999 9.887610 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915339 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502008 5.234149 5.407110 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630607 33 H 9.529992 10.881039 11.436648 10.743297 9.373942 34 H 8.925884 10.206595 10.589881 9.770303 8.426570 35 H 11.126015 12.148555 12.065387 10.938644 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317053 9.466567 9.573206 8.551181 7.264179 43 H 7.733760 8.983265 9.337804 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269960 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698036 7.239588 6.963524 10.046334 38 H 4.577036 12.501052 9.261608 8.836095 11.402366 39 H 2.671658 14.634844 11.600100 11.016297 13.111419 40 H 2.674216 13.300094 11.371114 10.291475 11.063138 41 H 4.594840 10.879712 8.942913 7.882150 8.945367 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492059 10.401443 8.886600 43 H 3.318042 6.064239 7.698150 9.807356 9.053709 41 42 43 41 H 0.000000 42 H 6.520781 0.000000 43 H 6.682329 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660691648 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000028 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3194 1092. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.20D-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 0.000000828 0.000000138 0.000000307 2 9 -0.000001366 -0.000001475 0.000000668 3 9 -0.000001297 -0.000000068 -0.000000544 4 8 -0.000000011 -0.000000071 0.000000087 5 1 0.000000047 -0.000000360 0.000000347 6 7 -0.000001049 0.000000129 -0.000000598 7 7 -0.000001293 0.000000238 -0.000000804 8 7 -0.000000832 0.000000259 -0.000000714 9 7 0.000000450 0.000000191 0.000000037 10 7 0.000001917 0.000000580 0.000000390 11 6 -0.000001366 0.000000114 -0.000000713 12 6 -0.000000501 0.000000215 -0.000000457 13 6 -0.000000589 0.000000349 -0.000000582 14 6 -0.000000425 -0.000000005 -0.000000168 15 6 -0.000000861 -0.000000463 -0.000000015 16 6 -0.000000879 -0.000000768 0.000000287 17 6 -0.000001366 -0.000001099 0.000000397 18 6 -0.000001757 -0.000001113 0.000000226 19 6 -0.000001749 -0.000000811 -0.000000127 20 6 -0.000001267 -0.000000402 -0.000000261 21 6 -0.000000169 0.000000042 -0.000000173 22 6 0.000000320 0.000000083 0.000000082 23 6 0.000001273 0.000000215 0.000000354 24 6 0.000000930 0.000000232 0.000000268 25 6 0.000001169 0.000000329 0.000000268 26 6 0.000001711 0.000000397 0.000000421 27 6 0.000001884 0.000000502 0.000000505 28 6 0.000001563 0.000000430 0.000000318 29 6 0.000001017 0.000000366 0.000000188 30 6 0.000000846 0.000000261 0.000000112 31 6 0.000001770 0.000000514 0.000000341 32 1 -0.000001788 0.000000031 -0.000000870 33 1 -0.000000176 0.000000291 -0.000000343 34 1 -0.000000615 -0.000000788 0.000000441 35 1 -0.000002066 -0.000001439 0.000000324 36 1 -0.000000467 0.000000095 -0.000000289 37 1 0.000001658 0.000000245 0.000000550 38 1 0.000001971 0.000000411 0.000000567 39 1 0.000002315 0.000000536 0.000000608 40 1 0.000000765 0.000000346 0.000000039 41 1 0.000000422 0.000000233 -0.000000010 42 1 -0.000000800 0.000000460 -0.000000809 43 1 -0.000000166 0.000000630 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000013 Search for a local minimum. Step number 189 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 3.18D-12 DEPred=-3.89D-12 R=-8.18D-01 Trust test=-8.18D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.76862862D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001176 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05416 D81 0.06449 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07663 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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 0.000012 0.000004 NO Predicted change in Energy=-1.207279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198791 5.352530 7.722979 2 9 0 -0.353026 7.413152 1.487264 3 9 0 2.966461 10.152437 4.811430 4 8 0 2.742702 5.923939 5.048036 5 1 0 1.796876 5.734401 4.989639 6 7 0 5.148898 6.094985 1.614902 7 7 0 4.904316 8.154312 2.517141 8 7 0 4.749822 7.200363 3.460382 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893853 5.982663 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246311 17 6 0 0.432550 8.101827 2.334561 18 6 0 0.407854 9.498259 2.323076 19 6 0 1.253124 10.183140 3.174631 20 6 0 2.054951 9.486344 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759248 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061471 6.428830 12.130123 27 6 0 0.705941 6.897849 13.384419 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755668 9.173223 12.537145 30 6 0 1.110444 8.693790 11.287473 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323325 7.910854 0.474999 33 1 0 4.805657 5.068013 3.472750 34 1 0 1.178597 6.308527 3.205829 35 1 0 -0.319272 9.997025 1.682665 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181511 5.359940 11.990844 39 1 0 0.549089 6.204888 14.203624 40 1 0 0.635289 10.238398 12.701905 41 1 0 1.270378 9.380672 10.464056 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045713 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607472 4.195884 4.770212 7 N 6.501585 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475174 3.704112 2.859795 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252278 10 N 9.343125 14.555879 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847932 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301848 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875089 2.392890 2.691255 22 C 1.769991 6.632850 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605692 4.426671 4.360060 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716617 7.075312 6.352774 6.303237 26 C 4.677054 10.781472 8.429562 7.296398 7.211766 27 C 6.055453 11.955302 9.444492 8.636676 8.544944 28 C 6.760643 12.169639 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992273 31 C 8.184572 13.476612 10.543411 10.553626 10.473623 32 H 8.297045 5.787344 5.420714 5.614278 6.128194 33 H 4.994112 6.004485 5.570106 2.733115 3.434791 34 H 4.728570 2.553336 4.533217 2.447051 1.973289 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121774 7.673495 5.198258 5.086253 38 H 4.387434 10.811831 8.814651 7.138487 7.038165 39 H 6.741423 12.805449 10.470919 9.418900 9.309987 40 H 7.148842 11.607194 8.228083 9.035345 9.006349 41 H 4.959978 9.332169 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044127 16 C 4.466331 3.853279 3.562977 5.554146 12.879480 17 C 5.175834 4.475799 4.551807 6.587123 13.653598 18 C 5.878885 4.697023 5.042467 6.827815 13.627430 19 C 5.858568 4.228432 4.604944 6.124826 12.875596 20 C 5.189942 3.492864 3.580414 5.033288 12.100929 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367547 2.436251 5.384959 26 C 11.286646 10.495436 9.453232 3.715341 4.829049 27 C 12.605791 11.717626 10.720587 4.856419 3.506366 28 C 13.013791 11.901026 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111036 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417886 13.252546 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214522 3.689691 5.763104 13.109410 35 H 6.717990 5.601590 6.056179 7.743459 14.279677 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660480 3.341391 7.707839 38 H 11.132862 10.555512 9.428084 4.074916 5.627906 39 H 13.403217 12.623079 11.578185 5.820033 3.487771 40 H 12.667366 11.238212 10.562423 4.851949 3.491562 41 H 10.205204 8.823997 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004757 6.157928 7.020540 26 C 11.494257 9.999758 8.124582 7.291090 8.226956 27 C 12.760324 11.322600 9.360014 8.550769 9.422809 28 C 13.024844 11.762098 9.617988 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932125 8.569136 30 C 10.721297 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930831 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487368 3.741659 3.832505 2.795766 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547240 5.672514 6.789785 38 H 11.467289 9.835029 8.168947 7.337274 8.364282 39 H 13.628233 12.107546 10.241313 9.438124 10.353616 40 H 12.455451 11.499236 9.150815 8.426981 8.943109 41 H 10.016146 9.045459 6.721305 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190919 7.761124 6.643893 24 C 6.518116 7.594719 7.960621 7.363561 6.287375 25 C 7.821822 8.807575 9.052839 8.396677 7.400250 26 C 8.936838 9.957284 10.296931 9.712487 8.709211 27 C 10.162045 11.118618 11.366807 10.739288 9.793529 28 C 10.404171 11.260072 11.336776 10.614724 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027803 8.249649 7.355556 31 C 11.763452 12.570714 12.585929 11.845113 11.033469 32 H 4.996513 5.235849 5.486082 5.386820 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453476 9.130951 8.773122 7.671967 38 H 8.977375 10.065918 10.544666 10.049577 9.003876 39 H 11.040458 12.020259 12.329382 11.745673 10.789639 40 H 9.890994 10.587156 10.407672 9.547445 8.813573 41 H 7.487252 8.272007 8.187389 7.333483 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870693 4.582672 6.217563 6.558845 7.926755 35 H 6.001076 7.048099 9.122691 8.858991 9.887601 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916500 7.110856 43 H 2.776043 3.502011 5.234155 5.407115 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498069 13.747710 13.963595 12.959646 11.630604 33 H 9.529998 10.881045 11.436651 10.743296 9.373940 34 H 8.925874 10.206586 10.589876 9.770303 8.426571 35 H 11.125999 12.148539 12.065377 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268028 5.307097 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317061 9.466575 9.573208 8.551178 7.264175 43 H 7.733771 8.983275 9.337808 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975962 5.215712 3.842615 0.000000 35 H 13.269950 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239591 6.963519 10.046326 38 H 4.577035 12.501059 9.261619 8.836081 11.402345 39 H 2.671658 14.634849 11.600109 11.016285 13.111399 40 H 2.674216 13.300089 11.371110 10.291479 11.063141 41 H 4.594840 10.879707 8.942907 7.882155 8.945374 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712065 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543067 6.332609 4.960174 4.304857 0.000000 41 H 4.110375 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083289 8.492072 10.401453 8.886593 43 H 3.318041 6.064245 7.698168 9.807370 9.053702 41 42 43 41 H 0.000000 42 H 6.520771 0.000000 43 H 6.682319 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662119770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2938 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 898 535. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.94D-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 0.000000884 0.000000103 0.000000258 2 9 -0.000001376 -0.000001454 0.000000704 3 9 -0.000001283 -0.000000056 -0.000000572 4 8 0.000000002 -0.000000088 0.000000071 5 1 0.000000011 -0.000000373 0.000000355 6 7 -0.000000909 0.000000137 -0.000000581 7 7 -0.000001334 0.000000152 -0.000000786 8 7 -0.000000776 0.000000286 -0.000000581 9 7 0.000000432 0.000000196 0.000000082 10 7 0.000001930 0.000000568 0.000000359 11 6 -0.000001414 0.000000107 -0.000000794 12 6 -0.000000642 0.000000262 -0.000000512 13 6 -0.000000507 0.000000373 -0.000000600 14 6 -0.000000352 -0.000000052 -0.000000209 15 6 -0.000000905 -0.000000359 -0.000000055 16 6 -0.000000931 -0.000000794 0.000000267 17 6 -0.000001324 -0.000001107 0.000000385 18 6 -0.000001707 -0.000001054 0.000000233 19 6 -0.000001723 -0.000000977 -0.000000114 20 6 -0.000001368 -0.000000341 -0.000000253 21 6 -0.000000183 0.000000086 -0.000000150 22 6 0.000000306 0.000000094 0.000000053 23 6 0.000001213 0.000000217 0.000000443 24 6 0.000000969 0.000000222 0.000000239 25 6 0.000001171 0.000000303 0.000000279 26 6 0.000001712 0.000000402 0.000000443 27 6 0.000001924 0.000000372 0.000000450 28 6 0.000001573 0.000000439 0.000000281 29 6 0.000001034 0.000000409 0.000000075 30 6 0.000000828 0.000000295 0.000000119 31 6 0.000001712 0.000000579 0.000000516 32 1 -0.000001781 0.000000029 -0.000000878 33 1 -0.000000179 0.000000290 -0.000000353 34 1 -0.000000599 -0.000000790 0.000000431 35 1 -0.000002065 -0.000001438 0.000000328 36 1 -0.000000463 0.000000096 -0.000000295 37 1 0.000001650 0.000000245 0.000000563 38 1 0.000001988 0.000000412 0.000000565 39 1 0.000002320 0.000000530 0.000000636 40 1 0.000000746 0.000000366 0.000000050 41 1 0.000000408 0.000000228 -0.000000009 42 1 -0.000000805 0.000000460 -0.000000790 43 1 -0.000000187 0.000000624 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000024 Search for a local minimum. Step number 190 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 5.68D-11 DEPred=-1.21D-12 R=-4.71D+01 Trust test=-4.71D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.21595942D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00003 0.00003 -3.08787 D80 0.05416 0.00000 0.00000 0.00003 0.00003 0.05419 D81 0.06447 0.00000 0.00000 0.00003 0.00003 0.06450 D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-4.011723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198781 5.352530 7.722978 2 9 0 -0.353018 7.413169 1.487250 3 9 0 2.966467 10.152438 4.811432 4 8 0 2.742688 5.923941 5.048033 5 1 0 1.796861 5.734407 4.989638 6 7 0 5.148898 6.094975 1.614908 7 7 0 4.904319 8.154303 2.517146 8 7 0 4.749819 7.200355 3.460387 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115160 9.158092 15.936221 11 6 0 5.141989 7.441103 1.432342 12 6 0 4.893847 5.982654 2.904677 13 6 0 4.426359 7.547101 4.820149 14 6 0 2.929923 7.315456 5.138502 15 6 0 2.021645 8.094501 4.130968 16 6 0 1.198408 7.391233 3.246303 17 6 0 0.432558 8.101840 2.334550 18 6 0 0.407868 9.498272 2.323066 19 6 0 1.253137 10.183149 3.174626 20 6 0 2.054957 9.486350 4.035990 21 6 0 2.579146 7.838789 6.473703 22 6 0 2.214448 7.117885 7.595909 23 6 0 1.759242 5.500523 9.343259 24 6 0 1.640888 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061510 6.428832 12.130134 27 6 0 0.705982 6.897850 13.384430 28 6 0 0.550901 8.274387 13.592691 29 6 0 0.755633 9.173219 12.537139 30 6 0 1.110408 8.693787 11.287466 31 6 0 0.183578 8.762084 14.885458 32 1 0 5.323334 7.910843 0.475005 33 1 0 4.805646 5.068004 3.472754 34 1 0 1.178594 6.308537 3.205820 35 1 0 -0.319252 9.997043 1.682652 36 1 0 2.596129 8.916410 6.601153 37 1 0 1.599210 4.618043 9.947930 38 1 0 1.181582 5.359944 11.990861 39 1 0 0.549160 6.204890 14.203643 40 1 0 0.635225 10.238392 12.701892 41 1 0 1.270312 9.380668 10.464043 42 1 0 4.681293 8.595156 4.962325 43 1 0 5.015467 6.929208 5.502409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045723 0.000000 3 F 5.666177 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439251 4.573701 0.966396 0.000000 6 N 6.823703 5.659064 5.607475 4.195884 4.770216 7 N 6.501581 5.408286 3.607155 4.006564 4.650313 8 N 5.300182 5.475172 3.704115 2.859795 3.634222 9 N 2.600469 7.604860 4.749090 4.200896 4.252277 10 N 9.343125 14.555896 11.586461 11.712372 11.627774 11 C 7.252359 5.495352 4.847936 4.596917 5.172721 12 C 5.556659 5.620059 4.973692 3.037254 3.741659 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464193 2.521485 16 C 5.019728 2.345564 3.633169 2.789978 2.478394 17 C 6.301857 1.345108 4.093970 4.176474 3.809929 18 C 7.039432 2.371748 3.628544 5.064847 4.817322 19 C 6.701986 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879837 21 C 2.808353 5.800298 2.875088 2.392891 2.691253 22 C 1.769992 6.632857 4.186569 2.862903 2.980108 23 C 1.685351 8.356838 6.605692 4.426671 4.360062 24 C 2.559463 8.496006 6.070923 4.893696 4.867577 25 C 3.989952 9.716631 7.075313 6.352774 6.303236 26 C 4.677054 10.781502 8.429561 7.296398 7.211771 27 C 6.055452 11.955331 9.444492 8.636677 8.544949 28 C 6.760643 12.169654 9.299062 9.129059 9.056293 29 C 6.313199 11.243973 8.095258 8.401958 8.359088 30 C 5.005410 9.991288 6.892868 7.019039 6.992266 31 C 8.184572 13.476628 10.543413 10.553626 10.473622 32 H 8.297042 5.787338 5.420717 5.614277 6.128197 33 H 4.994107 6.004485 5.570108 2.733117 3.434795 34 H 4.728578 2.553337 4.533217 2.447050 1.973293 35 H 8.024807 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206359 3.374690 3.655264 37 H 2.418547 9.121789 7.673495 5.198259 5.086255 38 H 4.387434 10.811872 8.814648 7.138487 7.038175 39 H 6.741423 12.805488 10.470918 9.418900 9.309994 40 H 7.148842 11.607184 8.228088 9.035345 9.006339 41 H 4.959978 9.332152 5.951855 6.591662 6.598604 42 H 4.929370 6.230371 2.321320 3.301655 4.062582 43 H 3.917979 6.721336 3.881374 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033585 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317636 13 C 3.592256 2.429190 1.440074 4.678422 12.115599 14 C 4.339255 3.387243 2.478173 3.777715 11.369194 15 C 4.484236 3.304211 2.948239 4.633141 12.044133 16 C 4.466330 3.853275 3.562975 5.554153 12.879490 17 C 5.175834 4.475795 4.551805 6.587131 13.653612 18 C 5.878885 4.697020 5.042466 6.827824 13.627446 19 C 5.858569 4.228431 4.604943 6.124832 12.875608 20 C 5.189945 3.492865 3.580415 5.033292 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851541 1.340486 8.896646 23 C 8.459938 7.970564 6.814776 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286637 10.495426 9.453221 3.715341 4.829049 27 C 12.605782 11.717618 10.720576 4.856419 3.506367 28 C 13.013789 11.901024 11.020347 5.057156 2.591660 29 C 12.168462 10.892660 10.111040 4.213455 3.508884 30 C 10.799148 9.570962 8.760070 2.828938 4.829961 31 C 14.417883 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585634 14.010037 34 H 4.282514 4.214517 3.689687 5.763110 13.109419 35 H 6.717990 5.601587 6.056178 7.743468 14.279696 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177192 8.868226 7.660475 3.341391 7.707836 38 H 11.132846 10.555496 9.428065 4.074915 5.627907 39 H 13.403205 12.623067 11.578170 5.820033 3.487771 40 H 12.667374 11.238223 10.562432 4.851951 3.491562 41 H 10.205213 8.824009 8.118616 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989547 43 H 3.978243 3.228778 2.077004 4.574821 11.838736 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969518 3.594573 2.565990 1.398191 17 C 4.840381 4.971830 4.736706 3.836324 2.398410 18 C 5.238056 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859026 2.422322 20 C 4.526785 4.649199 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575139 2.567058 3.605103 23 C 8.819946 7.177294 5.635648 4.726993 5.827998 24 C 9.022445 7.606579 5.685373 4.788728 5.745951 25 C 10.386092 9.031819 7.004752 6.157928 7.020546 26 C 11.494248 9.999747 8.124568 7.291089 8.226966 27 C 12.760317 11.322589 9.360002 8.550768 9.422818 28 C 13.024843 11.762095 9.617984 8.834739 9.577038 29 C 12.064694 10.958506 8.698875 7.932127 8.569138 30 C 10.721302 9.588316 7.357758 6.558978 7.239127 31 C 14.398512 13.170079 10.990351 10.229286 10.930837 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487363 3.741656 3.832503 2.795765 2.180895 35 H 6.034951 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897711 2.194042 2.665967 37 H 9.645526 7.894568 6.547235 5.672515 6.789790 38 H 11.467274 9.835010 8.168926 7.337271 8.364295 39 H 13.628221 12.107532 10.241296 9.438123 10.353628 40 H 12.455461 11.499243 9.150826 8.426984 8.943107 41 H 10.016157 9.045469 6.721319 5.948175 6.505886 42 H 3.742307 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670077 4.969519 4.258900 2.988591 22 C 4.475056 5.641383 6.060763 5.465135 4.278795 23 C 6.407979 7.592691 8.190930 7.761132 6.643897 24 C 6.518125 7.594730 7.960632 7.363569 6.287380 25 C 7.821832 8.807587 9.052851 8.396686 7.400255 26 C 8.936856 9.957309 10.296956 9.712504 8.709220 27 C 10.162063 11.118642 11.366831 10.739305 9.793538 28 C 10.404181 11.260085 11.336790 10.614735 9.749953 29 C 9.470541 10.263774 10.225160 9.429958 8.605569 30 C 8.146453 8.998032 9.027803 8.249651 7.355558 31 C 11.763462 12.570728 12.585944 11.845124 11.033475 32 H 4.996509 5.235845 5.486079 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128760 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263816 8.453489 9.130963 8.773130 7.671971 38 H 8.977400 10.065951 10.544698 10.049598 9.003887 39 H 11.040481 12.020290 12.329413 11.745694 10.789650 40 H 9.890989 10.587149 10.407666 9.547443 8.813573 41 H 7.487241 8.271994 8.187377 7.333476 6.476627 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856893 10.014250 11.358258 33 H 4.651907 5.283628 6.628007 7.230449 8.675842 34 H 3.870695 4.582677 6.217572 6.558854 7.926764 35 H 6.001078 7.048106 9.122705 8.859004 9.887616 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108004 5.916495 7.110851 43 H 2.776042 3.502006 5.234145 5.407106 6.721358 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747704 13.963595 12.959651 11.630609 33 H 9.529986 10.881034 11.436646 10.743298 9.373943 34 H 8.925893 10.206604 10.589885 9.770303 8.426569 35 H 11.126028 12.148568 12.065395 10.938645 9.797696 36 H 6.254017 7.325304 7.312780 6.220072 4.921225 37 H 2.886190 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317046 9.466562 9.573204 8.551185 7.264183 43 H 7.733750 8.983256 9.337800 8.524622 7.199313 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855331 4.163681 0.000000 34 H 11.975972 5.215708 3.842615 0.000000 35 H 13.269968 6.135912 7.332426 4.262471 0.000000 36 H 8.629828 6.780745 5.429463 4.509844 5.818838 37 H 6.599718 10.698034 7.239585 6.963529 10.046340 38 H 4.577036 12.501046 9.261599 8.836107 11.402384 39 H 2.671658 14.634839 11.600093 11.016308 13.111437 40 H 2.674216 13.300099 11.371117 10.291472 11.063134 41 H 4.594840 10.879717 8.942917 7.882144 8.945359 42 H 10.896140 4.584381 3.830807 4.536831 6.142231 43 H 10.712058 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213233 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543073 6.332606 4.960174 4.304857 0.000000 41 H 4.110382 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492048 10.401434 8.886607 43 H 3.318042 6.064235 7.698134 9.807344 9.053716 41 42 43 41 H 0.000000 42 H 6.520790 0.000000 43 H 6.682338 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659805625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000030 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 982. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2431 2033. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000820 0.000000153 0.000000343 2 9 -0.000001374 -0.000001487 0.000000654 3 9 -0.000001269 -0.000000040 -0.000000517 4 8 -0.000000020 -0.000000062 0.000000089 5 1 0.000000053 -0.000000364 0.000000344 6 7 -0.000001044 0.000000127 -0.000000608 7 7 -0.000001294 0.000000230 -0.000000797 8 7 -0.000000826 0.000000263 -0.000000727 9 7 0.000000455 0.000000157 0.000000030 10 7 0.000001916 0.000000581 0.000000396 11 6 -0.000001368 0.000000119 -0.000000711 12 6 -0.000000509 0.000000218 -0.000000440 13 6 -0.000000589 0.000000344 -0.000000570 14 6 -0.000000440 0.000000006 -0.000000150 15 6 -0.000000842 -0.000000524 0.000000001 16 6 -0.000000866 -0.000000747 0.000000294 17 6 -0.000001367 -0.000001121 0.000000411 18 6 -0.000001806 -0.000001201 0.000000175 19 6 -0.000001743 -0.000000595 -0.000000123 20 6 -0.000001258 -0.000000510 -0.000000249 21 6 -0.000000180 0.000000032 -0.000000142 22 6 0.000000325 0.000000098 0.000000064 23 6 0.000001280 0.000000215 0.000000325 24 6 0.000000937 0.000000251 0.000000241 25 6 0.000001169 0.000000325 0.000000268 26 6 0.000001710 0.000000398 0.000000430 27 6 0.000001877 0.000000550 0.000000518 28 6 0.000001558 0.000000433 0.000000334 29 6 0.000001010 0.000000340 0.000000227 30 6 0.000000842 0.000000269 0.000000121 31 6 0.000001792 0.000000486 0.000000265 32 1 -0.000001788 0.000000032 -0.000000874 33 1 -0.000000176 0.000000291 -0.000000345 34 1 -0.000000617 -0.000000784 0.000000441 35 1 -0.000002072 -0.000001427 0.000000318 36 1 -0.000000466 0.000000075 -0.000000290 37 1 0.000001662 0.000000259 0.000000542 38 1 0.000001966 0.000000411 0.000000564 39 1 0.000002312 0.000000538 0.000000595 40 1 0.000000771 0.000000337 0.000000035 41 1 0.000000427 0.000000232 -0.000000009 42 1 -0.000000799 0.000000457 -0.000000812 43 1 -0.000000167 0.000000636 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000024 Search for a local minimum. Step number 191 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -4.55D-13 DEPred=-4.01D-12 R= 1.13D-01 Trust test= 1.13D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-7.14469860D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002006 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00003 -0.00003 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00003 -0.00003 0.05417 D81 0.06450 -0.00000 0.00000 -0.00003 -0.00003 0.06447 D82 -3.07662 -0.00000 0.00000 -0.00003 -0.00003 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.400224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413153 1.487262 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742701 5.923940 5.048036 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749822 7.200362 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054951 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061475 6.428830 12.130124 27 6 0 0.705946 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755665 9.173222 12.537144 30 6 0 1.110441 8.693790 11.287472 31 6 0 0.183574 8.762087 14.885454 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805656 5.068012 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319270 9.997027 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947929 38 1 0 1.181518 5.359940 11.990846 39 1 0 0.549096 6.204889 14.203626 40 1 0 0.635283 10.238398 12.701904 41 1 0 1.270372 9.380672 10.464055 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015477 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607153 4.006565 4.650312 8 N 5.300187 5.475173 3.704112 2.859795 3.634220 9 N 2.600468 7.604852 4.749090 4.200895 4.252279 10 N 9.343125 14.555881 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172718 12 C 5.556664 5.620059 4.973689 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605691 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352773 6.303237 26 C 4.677054 10.781475 8.429561 7.296397 7.211767 27 C 6.055453 11.955305 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992273 31 C 8.184572 13.476613 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994111 6.004484 5.570106 2.733115 3.434790 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673494 5.198258 5.086254 38 H 4.387434 10.811835 8.814650 7.138487 7.038166 39 H 6.741423 12.805453 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332168 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304213 2.948239 4.633138 12.044128 16 C 4.466330 3.853279 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551806 6.587123 13.653599 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858568 4.228433 4.604944 6.124826 12.875597 20 C 5.189942 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495435 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111037 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743459 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707839 38 H 11.132860 10.555511 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578184 5.820033 3.487771 40 H 12.667367 11.238213 10.562424 4.851949 3.491562 41 H 10.205205 8.823998 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228777 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238059 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360013 8.550768 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932126 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692164 6.194106 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835027 8.168945 7.337273 8.364283 39 H 13.628231 12.107545 10.241311 9.438124 10.353617 40 H 12.455452 11.499236 9.150817 8.426982 8.943109 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592680 8.190919 7.761124 6.643893 24 C 6.518117 7.594719 7.960621 7.363561 6.287376 25 C 7.821823 8.807575 9.052839 8.396678 7.400250 26 C 8.936840 9.957286 10.296933 9.712489 8.709212 27 C 10.162047 11.118620 11.366809 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614725 9.749947 29 C 9.470541 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763453 12.570716 12.585930 11.845114 11.033469 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130951 8.773122 7.671967 38 H 8.977377 10.065921 10.544669 10.049579 9.003877 39 H 11.040460 12.020262 12.329385 11.745675 10.789640 40 H 9.890994 10.587155 10.407671 9.547445 8.813573 41 H 7.487251 8.272006 8.187388 7.333482 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217563 6.558846 7.926756 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776043 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747710 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743296 9.373940 34 H 8.925876 10.206588 10.589877 9.770303 8.426571 35 H 11.126002 12.148542 12.065379 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317060 9.466573 9.573208 8.551179 7.264176 43 H 7.733769 8.983274 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975963 5.215712 3.842614 0.000000 35 H 13.269951 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698037 7.239590 6.963519 10.046327 38 H 4.577035 12.501058 9.261617 8.836083 11.402348 39 H 2.671658 14.634848 11.600107 11.016287 13.111402 40 H 2.674216 13.300090 11.371111 10.291478 11.063141 41 H 4.594840 10.879708 8.942908 7.882154 8.945372 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492070 10.401451 8.886594 43 H 3.318041 6.064244 7.698164 9.807368 9.053704 41 42 43 41 H 0.000000 42 H 6.520773 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662194758 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000027 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3257 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2726 1727. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000885 0.000000106 0.000000288 2 9 -0.000001384 -0.000001457 0.000000702 3 9 -0.000001283 -0.000000042 -0.000000578 4 8 -0.000000007 -0.000000103 0.000000067 5 1 0.000000012 -0.000000376 0.000000353 6 7 -0.000000880 0.000000142 -0.000000569 7 7 -0.000001340 0.000000133 -0.000000788 8 7 -0.000000763 0.000000292 -0.000000544 9 7 0.000000437 0.000000158 0.000000070 10 7 0.000001925 0.000000576 0.000000379 11 6 -0.000001427 0.000000107 -0.000000813 12 6 -0.000000672 0.000000266 -0.000000531 13 6 -0.000000487 0.000000380 -0.000000597 14 6 -0.000000351 -0.000000034 -0.000000163 15 6 -0.000000895 -0.000000383 -0.000000050 16 6 -0.000000931 -0.000000784 0.000000275 17 6 -0.000001331 -0.000001149 0.000000377 18 6 -0.000001756 -0.000001157 0.000000176 19 6 -0.000001711 -0.000000730 -0.000000106 20 6 -0.000001334 -0.000000451 -0.000000201 21 6 -0.000000202 0.000000078 -0.000000118 22 6 0.000000313 0.000000129 0.000000023 23 6 0.000001211 0.000000218 0.000000425 24 6 0.000000979 0.000000234 0.000000211 25 6 0.000001174 0.000000293 0.000000276 26 6 0.000001702 0.000000394 0.000000477 27 6 0.000001917 0.000000434 0.000000452 28 6 0.000001556 0.000000467 0.000000345 29 6 0.000001029 0.000000360 0.000000123 30 6 0.000000821 0.000000330 0.000000140 31 6 0.000001749 0.000000525 0.000000376 32 1 -0.000001780 0.000000029 -0.000000879 33 1 -0.000000178 0.000000291 -0.000000357 34 1 -0.000000596 -0.000000791 0.000000426 35 1 -0.000002069 -0.000001420 0.000000323 36 1 -0.000000460 0.000000070 -0.000000301 37 1 0.000001651 0.000000260 0.000000559 38 1 0.000001984 0.000000412 0.000000558 39 1 0.000002318 0.000000529 0.000000618 40 1 0.000000756 0.000000357 0.000000039 41 1 0.000000416 0.000000224 -0.000000011 42 1 -0.000000804 0.000000457 -0.000000790 43 1 -0.000000193 0.000000628 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 192 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -4.55D-12 DEPred=-3.40D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.38034444D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001049 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 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0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 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D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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 0.000010 0.000004 NO Predicted change in Energy=-9.807739D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198785 5.352530 7.722979 2 9 0 -0.353021 7.413162 1.487256 3 9 0 2.966465 10.152438 4.811431 4 8 0 2.742694 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989638 6 7 0 5.148898 6.094979 1.614906 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200358 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115163 9.158094 15.936219 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893849 5.982658 2.904674 13 6 0 4.426362 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432555 8.101835 2.334555 18 6 0 0.407862 9.498266 2.323070 19 6 0 1.253131 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061493 6.428831 12.130129 27 6 0 0.705965 6.897850 13.384425 28 6 0 0.550900 8.274388 13.592690 29 6 0 0.755648 9.173221 12.537142 30 6 0 1.110424 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323330 7.910848 0.475002 33 1 0 4.805651 5.068008 3.472752 34 1 0 1.178595 6.308533 3.205824 35 1 0 -0.319261 9.997035 1.682658 36 1 0 2.596131 8.916410 6.601154 37 1 0 1.599213 4.618043 9.947930 38 1 0 1.181552 5.359942 11.990854 39 1 0 0.549129 6.204890 14.203635 40 1 0 0.635253 10.238395 12.701898 41 1 0 1.270341 9.380670 10.464049 42 1 0 4.681293 8.595159 4.962323 43 1 0 5.015472 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006565 4.650312 8 N 5.300184 5.475173 3.704114 2.859795 3.634222 9 N 2.600468 7.604856 4.749090 4.200895 4.252278 10 N 9.343125 14.555889 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596918 5.172720 12 C 5.556662 5.620059 4.973690 3.037253 3.741657 13 C 4.266694 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176474 3.809927 18 C 7.039428 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496001 6.070922 4.893696 4.867577 25 C 3.989952 9.716625 7.075312 6.352774 6.303237 26 C 4.677054 10.781489 8.429561 7.296398 7.211769 27 C 6.055452 11.955318 9.444492 8.636676 8.544947 28 C 6.760643 12.169647 9.299060 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992269 31 C 8.184572 13.476621 10.543412 10.553626 10.473623 32 H 8.297044 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206358 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198259 5.086254 38 H 4.387434 10.811854 8.814649 7.138487 7.038171 39 H 6.741423 12.805471 10.470918 9.418900 9.309991 40 H 7.148842 11.607188 8.228086 9.035345 9.006344 41 H 4.959978 9.332159 5.951852 6.591663 6.598610 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466331 3.853277 3.562976 5.554150 12.879486 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697021 5.042467 6.827820 13.627439 19 C 5.858569 4.228432 4.604944 6.124829 12.875603 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495430 9.453226 3.715341 4.829049 27 C 12.605786 11.717621 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799146 9.570960 8.760068 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214519 3.689689 5.763107 13.109415 35 H 6.717990 5.601588 6.056179 7.743464 14.279688 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660478 3.341391 7.707837 38 H 11.132853 10.555503 9.428073 4.074915 5.627906 39 H 13.403210 12.623072 11.578177 5.820033 3.487771 40 H 12.667371 11.238218 10.562428 4.851950 3.491562 41 H 10.205209 8.824004 8.118611 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726992 5.827995 24 C 9.022446 7.606581 5.685375 4.788728 5.745948 25 C 10.386093 9.031821 7.004754 6.157928 7.020543 26 C 11.494252 9.999752 8.124574 7.291089 8.226961 27 C 12.760320 11.322594 9.360007 8.550768 9.422814 28 C 13.024844 11.762096 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698873 7.932127 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239126 31 C 14.398512 13.170081 10.990353 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547237 5.672515 6.789788 38 H 11.467280 9.835018 8.168935 7.337272 8.364289 39 H 13.628226 12.107538 10.241303 9.438123 10.353623 40 H 12.455457 11.499240 9.150822 8.426983 8.943108 41 H 10.016152 9.045465 6.721313 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060761 5.465133 4.278793 23 C 6.407975 7.592685 8.190925 7.761128 6.643895 24 C 6.518121 7.594725 7.960627 7.363565 6.287378 25 C 7.821828 8.807581 9.052846 8.396682 7.400253 26 C 8.936848 9.957298 10.296945 9.712497 8.709216 27 C 10.162055 11.118632 11.366820 10.739297 9.793534 28 C 10.404176 11.260079 11.336784 10.614730 9.749950 29 C 9.470541 10.263773 10.225158 9.429957 8.605568 30 C 8.146453 8.998032 9.027803 8.249650 7.355557 31 C 11.763458 12.570722 12.585937 11.845119 11.033472 32 H 4.996511 5.235847 5.486080 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453483 9.130957 8.773126 7.671969 38 H 8.977389 10.065936 10.544684 10.049589 9.003882 39 H 11.040471 12.020276 12.329400 11.745685 10.789645 40 H 9.890991 10.587152 10.407668 9.547444 8.813573 41 H 7.487246 8.271999 8.187382 7.333478 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582675 6.217568 6.558850 7.926760 35 H 6.001077 7.048103 9.122699 8.858998 9.887610 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915339 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502008 5.234149 5.407110 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498064 13.747706 13.963595 12.959649 11.630607 33 H 9.529991 10.881039 11.436648 10.743298 9.373942 34 H 8.925885 10.206596 10.589881 9.770303 8.426570 35 H 11.126016 12.148555 12.065387 10.938644 9.797696 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317053 9.466567 9.573206 8.551182 7.264179 43 H 7.733759 8.983265 9.337804 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975968 5.215710 3.842615 0.000000 35 H 13.269960 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698036 7.239588 6.963524 10.046334 38 H 4.577036 12.501051 9.261607 8.836096 11.402367 39 H 2.671658 14.634843 11.600100 11.016298 13.111420 40 H 2.674216 13.300095 11.371115 10.291475 11.063137 41 H 4.594840 10.879713 8.942913 7.882149 8.945366 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332607 4.960174 4.304857 0.000000 41 H 4.110379 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492058 10.401442 8.886601 43 H 3.318042 6.064240 7.698148 9.807355 9.053710 41 42 43 41 H 0.000000 42 H 6.520782 0.000000 43 H 6.682330 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660918449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3466 1168. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000837 0.000000136 0.000000321 2 9 -0.000001370 -0.000001475 0.000000674 3 9 -0.000001294 -0.000000055 -0.000000549 4 8 -0.000000018 -0.000000091 0.000000076 5 1 0.000000045 -0.000000363 0.000000345 6 7 -0.000001012 0.000000151 -0.000000563 7 7 -0.000001301 0.000000249 -0.000000825 8 7 -0.000000812 0.000000253 -0.000000654 9 7 0.000000460 0.000000149 0.000000017 10 7 0.000001914 0.000000586 0.000000407 11 6 -0.000001381 0.000000086 -0.000000735 12 6 -0.000000539 0.000000200 -0.000000516 13 6 -0.000000572 0.000000361 -0.000000573 14 6 -0.000000419 0.000000004 -0.000000114 15 6 -0.000000839 -0.000000478 -0.000000005 16 6 -0.000000892 -0.000000774 0.000000284 17 6 -0.000001381 -0.000001129 0.000000378 18 6 -0.000001792 -0.000001192 0.000000180 19 6 -0.000001742 -0.000000620 -0.000000124 20 6 -0.000001246 -0.000000475 -0.000000217 21 6 -0.000000190 0.000000033 -0.000000136 22 6 0.000000323 0.000000129 0.000000055 23 6 0.000001267 0.000000212 0.000000351 24 6 0.000000941 0.000000252 0.000000240 25 6 0.000001169 0.000000319 0.000000270 26 6 0.000001702 0.000000391 0.000000452 27 6 0.000001881 0.000000546 0.000000503 28 6 0.000001548 0.000000459 0.000000372 29 6 0.000001015 0.000000326 0.000000220 30 6 0.000000838 0.000000294 0.000000131 31 6 0.000001799 0.000000470 0.000000228 32 1 -0.000001788 0.000000033 -0.000000866 33 1 -0.000000177 0.000000294 -0.000000344 34 1 -0.000000609 -0.000000793 0.000000438 35 1 -0.000002067 -0.000001425 0.000000322 36 1 -0.000000464 0.000000072 -0.000000296 37 1 0.000001657 0.000000255 0.000000550 38 1 0.000001969 0.000000410 0.000000561 39 1 0.000002313 0.000000534 0.000000595 40 1 0.000000772 0.000000340 0.000000031 41 1 0.000000427 0.000000229 -0.000000011 42 1 -0.000000797 0.000000463 -0.000000809 43 1 -0.000000172 0.000000632 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000020 Search for a local minimum. Step number 193 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 Trust test= 0.00D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.22979647D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 -0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00003 -0.00003 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06449 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.966372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198793 5.352530 7.722980 2 9 0 -0.353028 7.413146 1.487267 3 9 0 2.966459 10.152437 4.811429 4 8 0 2.742706 5.923939 5.048036 5 1 0 1.796880 5.734400 4.989639 6 7 0 5.148899 6.094988 1.614901 7 7 0 4.904315 8.154315 2.517140 8 7 0 4.749822 7.200366 3.460381 9 7 0 1.889751 7.722705 8.747284 10 7 0 -0.115169 9.158097 15.936215 11 6 0 5.141984 7.441116 1.432336 12 6 0 4.893854 5.982666 2.904671 13 6 0 4.426366 7.547110 4.820145 14 6 0 2.929932 7.315456 5.138503 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198407 7.391220 3.246313 17 6 0 0.432548 8.101823 2.334563 18 6 0 0.407850 9.498255 2.323078 19 6 0 1.253120 10.183138 3.174633 20 6 0 2.054949 9.486343 4.035992 21 6 0 2.579156 7.838788 6.473704 22 6 0 2.214458 7.117885 7.595910 23 6 0 1.759249 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061460 6.428830 12.130120 27 6 0 0.705930 6.897849 13.384415 28 6 0 0.550897 8.274390 13.592687 29 6 0 0.755679 9.173224 12.537147 30 6 0 1.110455 8.693791 11.287475 31 6 0 0.183572 8.762088 14.885453 32 1 0 5.323323 7.910857 0.474997 33 1 0 4.805660 5.068016 3.472749 34 1 0 1.178598 6.308525 3.205831 35 1 0 -0.319277 9.997020 1.682668 36 1 0 2.596136 8.916409 6.601154 37 1 0 1.599220 4.618042 9.947930 38 1 0 1.181491 5.359939 11.990839 39 1 0 0.549068 6.204888 14.203619 40 1 0 0.635308 10.238400 12.701909 41 1 0 1.270397 9.380674 10.464061 42 1 0 4.681293 8.595167 4.962319 43 1 0 5.015480 6.929222 5.502403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045711 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823708 5.659066 5.607471 4.195884 4.770210 7 N 6.501585 5.408292 3.607152 4.006565 4.650311 8 N 5.300188 5.475174 3.704112 2.859796 3.634220 9 N 2.600468 7.604849 4.749089 4.200895 4.252279 10 N 9.343125 14.555876 11.586457 11.712372 11.627775 11 C 7.252363 5.495357 4.847932 4.596918 5.172718 12 C 5.556665 5.620060 4.973688 3.037253 3.741654 13 C 4.266698 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618354 2.364492 2.464193 2.521483 16 C 5.019719 2.345564 3.633169 2.789979 2.478389 17 C 6.301846 1.345108 4.093970 4.176475 3.809924 18 C 7.039421 2.371748 3.628544 5.064848 4.817319 19 C 6.701980 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691255 22 C 1.769991 6.632849 4.186568 2.862903 2.980109 23 C 1.685351 8.356821 6.605691 4.426670 4.360060 24 C 2.559463 8.495990 6.070922 4.893696 4.867577 25 C 3.989952 9.716614 7.075311 6.352773 6.303237 26 C 4.677054 10.781464 8.429562 7.296397 7.211764 27 C 6.055453 11.955294 9.444492 8.636676 8.544943 28 C 6.760643 12.169635 9.299059 9.129058 9.056294 29 C 6.313200 11.243974 8.095253 8.401958 8.359096 30 C 5.005410 9.991291 6.892863 7.019039 6.992275 31 C 8.184572 13.476608 10.543410 10.553626 10.473624 32 H 8.297046 5.787345 5.420713 5.614278 6.128194 33 H 4.994113 6.004484 5.570105 2.733115 3.434789 34 H 4.728568 2.553336 4.533217 2.447052 1.973288 35 H 8.024795 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121770 7.673494 5.198258 5.086253 38 H 4.387434 10.811819 8.814651 7.138487 7.038162 39 H 6.741423 12.805438 10.470919 9.418899 9.309985 40 H 7.148842 11.607198 8.228081 9.035345 9.006352 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929376 6.230372 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934593 6.033588 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387244 2.478173 3.777714 11.369192 15 C 4.484234 3.304213 2.948239 4.633136 12.044126 16 C 4.466331 3.853280 3.562977 5.554144 12.879478 17 C 5.175834 4.475801 4.551807 6.587120 13.653594 18 C 5.878885 4.697024 5.042468 6.827813 13.627426 19 C 5.858568 4.228433 4.604944 6.124824 12.875593 20 C 5.189942 3.492864 3.580414 5.033287 12.100928 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459943 7.970569 6.814782 2.304412 7.769064 24 C 8.869263 8.021127 7.003905 1.338563 6.855551 25 C 10.291820 9.329589 8.367548 2.436251 5.384959 26 C 11.286649 10.495438 9.453235 3.715341 4.829049 27 C 12.605793 11.717629 10.720589 4.856419 3.506366 28 C 13.013792 11.901026 11.020351 5.057156 2.591660 29 C 12.168458 10.892653 10.111035 4.213453 3.508884 30 C 10.799143 9.570955 8.760063 2.828937 4.829960 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010043 34 H 4.282516 4.214523 3.689691 5.763102 13.109408 35 H 6.717990 5.601591 6.056180 7.743456 14.279673 36 H 6.272140 4.752647 4.177035 2.555344 9.723834 37 H 9.177198 8.868231 7.660481 3.341391 7.707839 38 H 11.132866 10.555517 9.428089 4.074917 5.627906 39 H 13.403221 12.623083 11.578189 5.820033 3.487771 40 H 12.667364 11.238209 10.562420 4.851949 3.491562 41 H 10.205201 8.823993 8.118600 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989550 43 H 3.978243 3.228777 2.077004 4.574828 11.838744 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969518 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575143 2.567058 3.605099 23 C 8.819950 7.177300 5.635655 4.726992 5.827991 24 C 9.022448 7.606584 5.685379 4.788728 5.745944 25 C 10.386095 9.031824 7.004758 6.157928 7.020539 26 C 11.494259 9.999761 8.124585 7.291090 8.226953 27 C 12.760326 11.322602 9.360017 8.550769 9.422806 28 C 13.024845 11.762099 9.617988 8.834738 9.577030 29 C 12.064688 10.958502 8.698868 7.932125 8.569136 30 C 10.721296 9.588311 7.357751 6.558975 7.239126 31 C 14.398513 13.170083 10.990355 10.229285 10.930830 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164561 34 H 4.487369 3.741659 3.832506 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894575 6.547242 5.672514 6.789783 38 H 11.467293 9.835034 8.168953 7.337274 8.364278 39 H 13.628236 12.107550 10.241317 9.438124 10.353613 40 H 12.455449 11.499233 9.150812 8.426981 8.943110 41 H 10.016143 9.045456 6.721300 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969517 4.258899 2.988590 22 C 4.475050 5.641375 6.060755 5.465130 4.278791 23 C 6.407967 7.592676 8.190915 7.761122 6.643891 24 C 6.518114 7.594716 7.960618 7.363559 6.287374 25 C 7.821820 8.807571 9.052835 8.396675 7.400249 26 C 8.936833 9.957277 10.296924 9.712483 8.709209 27 C 10.162041 11.118612 11.366800 10.739283 9.793527 28 C 10.404169 11.260069 11.336772 10.614721 9.749945 29 C 9.470541 10.263773 10.225157 9.429955 8.605567 30 C 8.146454 8.998034 9.027803 8.249649 7.355556 31 C 11.763450 12.570711 12.585925 11.845110 11.033467 32 H 4.996513 5.235850 5.486083 5.386821 5.083809 33 H 4.296607 5.442753 6.347400 6.234893 5.235004 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263803 8.453473 9.130948 8.773120 7.671965 38 H 8.977367 10.065908 10.544657 10.049571 9.003873 39 H 11.040452 12.020250 12.329374 11.745667 10.789636 40 H 9.890996 10.587159 10.407674 9.547446 8.813573 41 H 7.487255 8.272012 8.187393 7.333485 6.476631 42 H 4.065054 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283630 6.628015 7.230455 8.675848 34 H 3.870693 4.582671 6.217560 6.558843 7.926753 35 H 6.001075 7.048097 9.122688 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188905 5.915341 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108011 5.916501 7.110857 43 H 2.776043 3.502013 5.234157 5.407117 6.721368 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715728 2.449767 1.429692 2.451710 3.716076 32 H 12.498071 13.747712 13.963596 12.959645 11.630602 33 H 9.530002 10.881048 11.436652 10.743295 9.373939 34 H 8.925869 10.206581 10.589874 9.770303 8.426572 35 H 11.125991 12.148531 12.065373 10.938642 9.797696 36 H 6.254019 7.325305 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874750 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317066 9.466578 9.573209 8.551176 7.264173 43 H 7.733777 8.983281 9.337809 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855337 4.163681 0.000000 34 H 11.975960 5.215714 3.842615 0.000000 35 H 13.269945 6.135917 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429461 4.509844 5.818837 37 H 6.599720 10.698038 7.239593 6.963516 10.046322 38 H 4.577035 12.501063 9.261624 8.836073 11.402334 39 H 2.671658 14.634852 11.600113 11.016278 13.111388 40 H 2.674216 13.300087 11.371108 10.291481 11.063145 41 H 4.594839 10.879704 8.942904 7.882159 8.945379 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712066 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543066 6.332610 4.960174 4.304857 0.000000 41 H 4.110374 4.801789 4.301775 4.958853 2.479314 42 H 2.671490 7.083291 8.492079 10.401458 8.886589 43 H 3.318041 6.064247 7.698177 9.807377 9.053698 41 42 43 41 H 0.000000 42 H 6.520766 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662796690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000025 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3194 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2874. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2458 2019. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000889 0.000000094 0.000000264 2 9 -0.000001379 -0.000001450 0.000000709 3 9 -0.000001311 -0.000000071 -0.000000604 4 8 -0.000000003 -0.000000106 0.000000068 5 1 0.000000009 -0.000000373 0.000000356 6 7 -0.000000888 0.000000129 -0.000000572 7 7 -0.000001339 0.000000130 -0.000000782 8 7 -0.000000770 0.000000287 -0.000000551 9 7 0.000000431 0.000000187 0.000000087 10 7 0.000001926 0.000000575 0.000000374 11 6 -0.000001423 0.000000119 -0.000000809 12 6 -0.000000663 0.000000275 -0.000000520 13 6 -0.000000483 0.000000384 -0.000000613 14 6 -0.000000340 -0.000000048 -0.000000187 15 6 -0.000000916 -0.000000324 -0.000000067 16 6 -0.000000934 -0.000000797 0.000000276 17 6 -0.000001329 -0.000001138 0.000000370 18 6 -0.000001717 -0.000001082 0.000000215 19 6 -0.000001706 -0.000000906 -0.000000098 20 6 -0.000001339 -0.000000369 -0.000000211 21 6 -0.000000191 0.000000088 -0.000000149 22 6 0.000000309 0.000000109 0.000000038 23 6 0.000001208 0.000000221 0.000000446 24 6 0.000000972 0.000000215 0.000000237 25 6 0.000001175 0.000000295 0.000000275 26 6 0.000001704 0.000000395 0.000000465 27 6 0.000001923 0.000000392 0.000000441 28 6 0.000001561 0.000000463 0.000000325 29 6 0.000001034 0.000000384 0.000000091 30 6 0.000000824 0.000000319 0.000000132 31 6 0.000001731 0.000000550 0.000000442 32 1 -0.000001780 0.000000029 -0.000000882 33 1 -0.000000178 0.000000290 -0.000000357 34 1 -0.000000595 -0.000000792 0.000000427 35 1 -0.000002068 -0.000001429 0.000000325 36 1 -0.000000461 0.000000088 -0.000000299 37 1 0.000001649 0.000000253 0.000000562 38 1 0.000001988 0.000000415 0.000000562 39 1 0.000002319 0.000000528 0.000000629 40 1 0.000000750 0.000000364 0.000000044 41 1 0.000000411 0.000000227 -0.000000012 42 1 -0.000000806 0.000000455 -0.000000788 43 1 -0.000000193 0.000000624 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 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 0.000000020 Search for a local minimum. Step number 194 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 4.96D-11 DEPred=-2.97D-12 R=-1.67D+01 Trust test=-1.67D+01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.10824356D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001700 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 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0.00003 0.00003 0.06448 D82 -3.07666 0.00000 0.00000 0.00003 0.00003 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.466879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722979 2 9 0 -0.353022 7.413160 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796869 5.734404 4.989639 6 7 0 5.148898 6.094980 1.614905 7 7 0 4.904317 8.154308 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547104 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407861 9.498265 2.323071 19 6 0 1.253130 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061490 6.428831 12.130128 27 6 0 0.705961 6.897850 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755652 9.173221 12.537142 30 6 0 1.110427 8.693789 11.287469 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805653 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997034 1.682659 36 1 0 2.596132 8.916409 6.601154 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181545 5.359942 11.990852 39 1 0 0.549123 6.204889 14.203633 40 1 0 0.635259 10.238395 12.701899 41 1 0 1.270347 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823706 5.659066 5.607473 4.195884 4.770214 7 N 6.501583 5.408289 3.607153 4.006564 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634222 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555887 11.586459 11.712372 11.627774 11 C 7.252360 5.495355 4.847934 4.596918 5.172720 12 C 5.556662 5.620060 4.973690 3.037254 3.741658 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392891 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356831 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303236 26 C 4.677054 10.781486 8.429561 7.296398 7.211768 27 C 6.055452 11.955315 9.444492 8.636676 8.544946 28 C 6.760643 12.169646 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543412 10.553626 10.473622 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994110 6.004486 5.570107 2.733117 3.434794 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121781 7.673495 5.198259 5.086254 38 H 4.387434 10.811850 8.814649 7.138487 7.038170 39 H 6.741423 12.805467 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879484 17 C 5.175835 4.475797 4.551806 6.587126 13.653604 18 C 5.878885 4.697021 5.042467 6.827819 13.627437 19 C 5.858569 4.228431 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851542 1.340486 8.896646 23 C 8.459941 7.970566 6.814778 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717622 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601588 6.056179 7.743463 14.279686 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707837 38 H 11.132854 10.555504 9.428075 4.074916 5.627906 39 H 13.403212 12.623073 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205209 8.824003 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971831 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635650 4.726993 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020543 26 C 11.494253 9.999753 8.124575 7.291090 8.226960 27 C 12.760321 11.322595 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645529 7.894571 6.547238 5.672515 6.789788 38 H 11.467281 9.835020 8.168936 7.337272 8.364288 39 H 13.628227 12.107540 10.241305 9.438123 10.353621 40 H 12.455456 11.499240 9.150821 8.426983 8.943108 41 H 10.016151 9.045464 6.721312 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278793 23 C 6.407974 7.592685 8.190924 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287377 25 C 7.821827 8.807580 9.052845 8.396681 7.400252 26 C 8.936847 9.957296 10.296943 9.712495 8.709215 27 C 10.162054 11.118629 11.366818 10.739296 9.793533 28 C 10.404175 11.260078 11.336783 10.614729 9.749949 29 C 9.470541 10.263773 10.225158 9.429957 8.605568 30 C 8.146453 8.998032 9.027803 8.249650 7.355557 31 C 11.763457 12.570721 12.585936 11.845118 11.033472 32 H 4.996511 5.235847 5.486080 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263811 8.453482 9.130957 8.773126 7.671969 38 H 8.977387 10.065933 10.544681 10.049587 9.003881 39 H 11.040469 12.020274 12.329397 11.745683 10.789644 40 H 9.890991 10.587152 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187383 7.333479 6.476628 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283630 6.628011 7.230452 8.675845 34 H 3.870694 4.582674 6.217567 6.558849 7.926759 35 H 6.001077 7.048102 9.122698 8.858997 9.887608 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529993 10.881040 11.436649 10.743298 9.373942 34 H 8.925883 10.206594 10.589880 9.770303 8.426570 35 H 11.126013 12.148553 12.065385 10.938643 9.797696 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264178 43 H 7.733761 8.983266 9.337804 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975967 5.215710 3.842616 0.000000 35 H 13.269958 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963524 10.046333 38 H 4.577036 12.501053 9.261610 8.836093 11.402364 39 H 2.671658 14.634844 11.600101 11.016295 13.111417 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879712 8.942912 7.882150 8.945367 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492060 10.401444 8.886600 43 H 3.318042 6.064240 7.698152 9.807358 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660904463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000023 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2696. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 2355 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2696. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2844 1374. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000833 0.000000135 0.000000307 2 9 -0.000001368 -0.000001474 0.000000670 3 9 -0.000001298 -0.000000068 -0.000000547 4 8 -0.000000012 -0.000000077 0.000000080 5 1 0.000000046 -0.000000360 0.000000348 6 7 -0.000001030 0.000000123 -0.000000592 7 7 -0.000001302 0.000000232 -0.000000802 8 7 -0.000000817 0.000000261 -0.000000709 9 7 0.000000452 0.000000187 0.000000041 10 7 0.000001917 0.000000580 0.000000391 11 6 -0.000001373 0.000000121 -0.000000715 12 6 -0.000000526 0.000000216 -0.000000462 13 6 -0.000000580 0.000000353 -0.000000587 14 6 -0.000000418 -0.000000007 -0.000000165 15 6 -0.000000860 -0.000000453 -0.000000018 16 6 -0.000000880 -0.000000774 0.000000290 17 6 -0.000001370 -0.000001103 0.000000391 18 6 -0.000001759 -0.000001112 0.000000220 19 6 -0.000001744 -0.000000804 -0.000000124 20 6 -0.000001269 -0.000000405 -0.000000253 21 6 -0.000000173 0.000000045 -0.000000164 22 6 0.000000318 0.000000090 0.000000070 23 6 0.000001268 0.000000218 0.000000362 24 6 0.000000933 0.000000229 0.000000265 25 6 0.000001168 0.000000324 0.000000270 26 6 0.000001711 0.000000399 0.000000422 27 6 0.000001887 0.000000493 0.000000500 28 6 0.000001562 0.000000434 0.000000320 29 6 0.000001019 0.000000368 0.000000180 30 6 0.000000843 0.000000265 0.000000114 31 6 0.000001769 0.000000514 0.000000343 32 1 -0.000001787 0.000000030 -0.000000871 33 1 -0.000000177 0.000000290 -0.000000345 34 1 -0.000000613 -0.000000790 0.000000441 35 1 -0.000002065 -0.000001438 0.000000323 36 1 -0.000000466 0.000000093 -0.000000290 37 1 0.000001658 0.000000248 0.000000550 38 1 0.000001972 0.000000412 0.000000567 39 1 0.000002315 0.000000535 0.000000610 40 1 0.000000763 0.000000347 0.000000040 41 1 0.000000421 0.000000232 -0.000000009 42 1 -0.000000800 0.000000460 -0.000000808 43 1 -0.000000170 0.000000630 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000814 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 195 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -3.27D-11 DEPred=-2.47D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.79402156D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000907 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 -0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 -0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00001 -0.00001 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00001 -0.00001 0.05417 D81 0.06448 -0.00000 0.00000 -0.00001 -0.00001 0.06447 D82 -3.07664 -0.00000 0.00000 -0.00001 -0.00001 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 -0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.386176D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353025 7.413153 1.487263 3 9 0 2.966462 10.152438 4.811430 4 8 0 2.742701 5.923940 5.048035 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904316 8.154311 2.517142 8 7 0 4.749822 7.200363 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982663 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054951 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061474 6.428830 12.130124 27 6 0 0.705944 6.897849 13.384419 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755666 9.173223 12.537145 30 6 0 1.110442 8.693790 11.287472 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805656 5.068013 3.472750 34 1 0 1.178596 6.308528 3.205828 35 1 0 -0.319271 9.997026 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599217 4.618042 9.947930 38 1 0 1.181516 5.359940 11.990845 39 1 0 0.549094 6.204889 14.203625 40 1 0 0.635285 10.238398 12.701904 41 1 0 1.270374 9.380672 10.464055 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300186 5.475174 3.704112 2.859795 3.634221 9 N 2.600468 7.604852 4.749090 4.200895 4.252278 10 N 9.343125 14.555881 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809926 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605692 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352774 6.303237 26 C 4.677054 10.781474 8.429562 7.296398 7.211766 27 C 6.055453 11.955304 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992273 31 C 8.184572 13.476613 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614277 6.128195 33 H 4.994111 6.004485 5.570106 2.733115 3.434791 34 H 4.728571 2.553337 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673495 5.198258 5.086254 38 H 4.387434 10.811833 8.814651 7.138487 7.038166 39 H 6.741423 12.805452 10.470919 9.418900 9.309987 40 H 7.148842 11.607194 8.228083 9.035345 9.006348 41 H 4.959978 9.332168 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466331 3.853279 3.562977 5.554146 12.879481 17 C 5.175834 4.475799 4.551807 6.587123 13.653599 18 C 5.878885 4.697023 5.042467 6.827816 13.627431 19 C 5.858569 4.228432 4.604944 6.124826 12.875597 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495435 9.453231 3.715341 4.829049 27 C 12.605790 11.717626 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111036 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252546 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010042 34 H 4.282516 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743459 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707839 38 H 11.132861 10.555511 9.428083 4.074916 5.627906 39 H 13.403216 12.623079 11.578184 5.820033 3.487771 40 H 12.667367 11.238213 10.562423 4.851949 3.491562 41 H 10.205204 8.823998 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969519 3.594574 2.565990 1.398191 17 C 4.840384 4.971831 4.736707 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526784 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999758 8.124581 7.291090 8.226957 27 C 12.760324 11.322599 9.360013 8.550769 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932126 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835027 8.168945 7.337274 8.364283 39 H 13.628232 12.107545 10.241312 9.438124 10.353617 40 H 12.455452 11.499236 9.150816 8.426982 8.943109 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407970 7.592680 8.190919 7.761125 6.643893 24 C 6.518117 7.594719 7.960621 7.363562 6.287376 25 C 7.821823 8.807575 9.052839 8.396678 7.400251 26 C 8.936839 9.957286 10.296933 9.712488 8.709212 27 C 10.162047 11.118620 11.366809 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614725 9.749947 29 C 9.470541 10.263773 10.225157 9.429956 8.605567 30 C 8.146453 8.998033 9.027803 8.249650 7.355556 31 C 11.763453 12.570715 12.585930 11.845114 11.033469 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130952 8.773123 7.671967 38 H 8.977376 10.065920 10.544668 10.049578 9.003877 39 H 11.040460 12.020261 12.329384 11.745674 10.789640 40 H 9.890994 10.587155 10.407671 9.547445 8.813573 41 H 7.487251 8.272006 8.187389 7.333482 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217563 6.558846 7.926755 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776042 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498068 13.747710 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743296 9.373940 34 H 8.925875 10.206587 10.589876 9.770303 8.426571 35 H 11.126001 12.148541 12.065379 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317060 9.466574 9.573208 8.551179 7.264175 43 H 7.733770 8.983274 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975963 5.215712 3.842615 0.000000 35 H 13.269951 6.135916 7.332425 4.262471 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698037 7.239591 6.963519 10.046327 38 H 4.577035 12.501058 9.261617 8.836082 11.402348 39 H 2.671658 14.634848 11.600107 11.016286 13.111401 40 H 2.674216 13.300090 11.371111 10.291478 11.063141 41 H 4.594840 10.879707 8.942908 7.882154 8.945373 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083289 8.492071 10.401452 8.886594 43 H 3.318041 6.064244 7.698165 9.807368 9.053703 41 42 43 41 H 0.000000 42 H 6.520773 0.000000 43 H 6.682320 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661957527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2701 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3030 2923. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000881 0.000000107 0.000000255 2 9 -0.000001373 -0.000001454 0.000000705 3 9 -0.000001280 -0.000000053 -0.000000569 4 8 0.000000001 -0.000000087 0.000000074 5 1 0.000000012 -0.000000373 0.000000353 6 7 -0.000000924 0.000000153 -0.000000576 7 7 -0.000001325 0.000000170 -0.000000800 8 7 -0.000000786 0.000000282 -0.000000571 9 7 0.000000435 0.000000191 0.000000063 10 7 0.000001928 0.000000570 0.000000363 11 6 -0.000001409 0.000000088 -0.000000794 12 6 -0.000000623 0.000000250 -0.000000529 13 6 -0.000000518 0.000000371 -0.000000589 14 6 -0.000000360 -0.000000044 -0.000000195 15 6 -0.000000898 -0.000000378 -0.000000048 16 6 -0.000000934 -0.000000792 0.000000262 17 6 -0.000001324 -0.000001103 0.000000384 18 6 -0.000001711 -0.000001067 0.000000233 19 6 -0.000001732 -0.000000955 -0.000000122 20 6 -0.000001361 -0.000000344 -0.000000254 21 6 -0.000000183 0.000000079 -0.000000147 22 6 0.000000309 0.000000102 0.000000058 23 6 0.000001217 0.000000210 0.000000436 24 6 0.000000968 0.000000236 0.000000239 25 6 0.000001171 0.000000308 0.000000280 26 6 0.000001710 0.000000398 0.000000450 27 6 0.000001918 0.000000396 0.000000458 28 6 0.000001571 0.000000441 0.000000292 29 6 0.000001031 0.000000397 0.000000094 30 6 0.000000829 0.000000299 0.000000121 31 6 0.000001722 0.000000566 0.000000481 32 1 -0.000001783 0.000000029 -0.000000873 33 1 -0.000000179 0.000000291 -0.000000350 34 1 -0.000000600 -0.000000790 0.000000432 35 1 -0.000002064 -0.000001438 0.000000330 36 1 -0.000000463 0.000000092 -0.000000296 37 1 0.000001650 0.000000239 0.000000567 38 1 0.000001986 0.000000409 0.000000563 39 1 0.000002319 0.000000530 0.000000631 40 1 0.000000749 0.000000363 0.000000047 41 1 0.000000411 0.000000227 -0.000000009 42 1 -0.000000804 0.000000463 -0.000000792 43 1 -0.000000183 0.000000624 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000815 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 0.000000020 Search for a local minimum. Step number 196 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 Trust test= 0.00D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.58010021D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001697 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00002 0.00002 -3.08788 D80 0.05417 0.00000 0.00000 0.00002 0.00002 0.05419 D81 0.06447 0.00000 0.00000 0.00003 0.00003 0.06450 D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.372017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198783 5.352530 7.722978 2 9 0 -0.353019 7.413166 1.487252 3 9 0 2.966466 10.152438 4.811432 4 8 0 2.742690 5.923940 5.048033 5 1 0 1.796864 5.734406 4.989638 6 7 0 5.148898 6.094977 1.614907 7 7 0 4.904319 8.154304 2.517145 8 7 0 4.749820 7.200356 3.460386 9 7 0 1.889746 7.722705 8.747284 10 7 0 -0.115161 9.158093 15.936220 11 6 0 5.141988 7.441105 1.432341 12 6 0 4.893848 5.982656 2.904676 13 6 0 4.426360 7.547102 4.820149 14 6 0 2.929924 7.315456 5.138502 15 6 0 2.021645 8.094500 4.130969 16 6 0 1.198407 7.391231 3.246305 17 6 0 0.432557 8.101838 2.334552 18 6 0 0.407866 9.498270 2.323068 19 6 0 1.253135 10.183147 3.174627 20 6 0 2.054956 9.486349 4.035990 21 6 0 2.579148 7.838789 6.473703 22 6 0 2.214450 7.117885 7.595909 23 6 0 1.759243 5.500523 9.343259 24 6 0 1.640889 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061503 6.428832 12.130132 27 6 0 0.705975 6.897850 13.384428 28 6 0 0.550900 8.274387 13.592691 29 6 0 0.755639 9.173219 12.537140 30 6 0 1.110414 8.693788 11.287467 31 6 0 0.183577 8.762084 14.885457 32 1 0 5.323332 7.910845 0.475004 33 1 0 4.805648 5.068006 3.472754 34 1 0 1.178594 6.308535 3.205821 35 1 0 -0.319256 9.997040 1.682654 36 1 0 2.596130 8.916410 6.601153 37 1 0 1.599211 4.618043 9.947930 38 1 0 1.181570 5.359943 11.990858 39 1 0 0.549148 6.204890 14.203640 40 1 0 0.635236 10.238393 12.701895 41 1 0 1.270323 9.380669 10.464045 42 1 0 4.681293 8.595157 4.962325 43 1 0 5.015469 6.929210 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823704 5.659064 5.607475 4.195884 4.770215 7 N 6.501581 5.408287 3.607154 4.006564 4.650313 8 N 5.300183 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604858 4.749090 4.200896 4.252277 10 N 9.343125 14.555893 11.586460 11.712372 11.627774 11 C 7.252359 5.495353 4.847935 4.596917 5.172721 12 C 5.556660 5.620059 4.973691 3.037254 3.741658 13 C 4.266693 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019727 2.345564 3.633169 2.789978 2.478393 17 C 6.301856 1.345108 4.093970 4.176474 3.809928 18 C 7.039430 2.371748 3.628544 5.064847 4.817322 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875089 2.392891 2.691253 22 C 1.769992 6.632856 4.186569 2.862903 2.980108 23 C 1.685351 8.356836 6.605692 4.426671 4.360061 24 C 2.559463 8.496004 6.070923 4.893696 4.867577 25 C 3.989952 9.716629 7.075313 6.352774 6.303236 26 C 4.677054 10.781497 8.429561 7.296398 7.211770 27 C 6.055452 11.955326 9.444492 8.636677 8.544948 28 C 6.760643 12.169651 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095257 8.401958 8.359089 30 C 5.005410 9.991288 6.892868 7.019039 6.992267 31 C 8.184572 13.476625 10.543413 10.553626 10.473622 32 H 8.297043 5.787339 5.420716 5.614277 6.128197 33 H 4.994108 6.004485 5.570108 2.733117 3.434795 34 H 4.728577 2.553337 4.533217 2.447050 1.973293 35 H 8.024805 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206359 3.374690 3.655264 37 H 2.418547 9.121786 7.673495 5.198259 5.086255 38 H 4.387434 10.811865 8.814648 7.138487 7.038174 39 H 6.741423 12.805481 10.470918 9.418900 9.309993 40 H 7.148842 11.607186 8.228088 9.035345 9.006341 41 H 4.959978 9.332155 5.951854 6.591662 6.598606 42 H 4.929370 6.230371 2.321319 3.301655 4.062582 43 H 3.917980 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484236 3.304211 2.948239 4.633141 12.044132 16 C 4.466330 3.853276 3.562975 5.554151 12.879488 17 C 5.175834 4.475796 4.551805 6.587129 13.653609 18 C 5.878885 4.697021 5.042466 6.827822 13.627443 19 C 5.858569 4.228431 4.604944 6.124831 12.875606 20 C 5.189945 3.492864 3.580415 5.033291 12.100935 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851542 1.340486 8.896646 23 C 8.459939 7.970564 6.814777 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286638 10.495428 9.453223 3.715341 4.829049 27 C 12.605784 11.717619 10.720578 4.856419 3.506367 28 C 13.013789 11.901024 11.020348 5.057156 2.591660 29 C 12.168462 10.892659 10.111040 4.213454 3.508884 30 C 10.799147 9.570961 8.760069 2.828938 4.829961 31 C 14.417884 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010038 34 H 4.282514 4.214518 3.689688 5.763109 13.109418 35 H 6.717990 5.601587 6.056178 7.743467 14.279693 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177193 8.868226 7.660476 3.341391 7.707837 38 H 11.132849 10.555498 9.428068 4.074915 5.627907 39 H 13.403207 12.623069 11.578173 5.820033 3.487771 40 H 12.667373 11.238221 10.562431 4.851951 3.491562 41 H 10.205212 8.824007 8.118614 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574822 11.838738 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969518 3.594574 2.565990 1.398191 17 C 4.840382 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859026 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605103 23 C 8.819946 7.177295 5.635649 4.726993 5.827997 24 C 9.022445 7.606580 5.685374 4.788728 5.745950 25 C 10.386093 9.031820 7.004753 6.157928 7.020545 26 C 11.494250 9.999749 8.124571 7.291089 8.226964 27 C 12.760318 11.322591 9.360004 8.550768 9.422816 28 C 13.024843 11.762096 9.617985 8.834738 9.577037 29 C 12.064693 10.958505 8.698874 7.932127 8.569138 30 C 10.721302 9.588316 7.357758 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229286 10.930836 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487364 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692165 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897710 2.194042 2.665967 37 H 9.645527 7.894569 6.547236 5.672515 6.789789 38 H 11.467276 9.835013 8.168929 7.337271 8.364292 39 H 13.628223 12.107534 10.241299 9.438123 10.353626 40 H 12.455459 11.499242 9.150825 8.426984 8.943108 41 H 10.016155 9.045468 6.721317 5.948175 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988591 22 C 4.475056 5.641382 6.060762 5.465135 4.278794 23 C 6.407977 7.592689 8.190928 7.761130 6.643897 24 C 6.518123 7.594728 7.960630 7.363568 6.287379 25 C 7.821830 8.807585 9.052849 8.396685 7.400254 26 C 8.936853 9.957305 10.296951 9.712501 8.709219 27 C 10.162060 11.118638 11.366827 10.739302 9.793537 28 C 10.404179 11.260083 11.336788 10.614733 9.749952 29 C 9.470541 10.263773 10.225159 9.429958 8.605569 30 C 8.146453 8.998032 9.027803 8.249650 7.355557 31 C 11.763460 12.570726 12.585941 11.845122 11.033474 32 H 4.996510 5.235846 5.486080 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263814 8.453486 9.130961 8.773129 7.671971 38 H 8.977396 10.065946 10.544693 10.049595 9.003885 39 H 11.040477 12.020285 12.329408 11.745690 10.789649 40 H 9.890990 10.587150 10.407667 9.547443 8.813573 41 H 7.487243 8.271996 8.187379 7.333477 6.476627 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596979 7.810329 9.856894 10.014251 11.358258 33 H 4.651907 5.283629 6.628009 7.230450 8.675843 34 H 3.870695 4.582676 6.217571 6.558852 7.926762 35 H 6.001078 7.048105 9.122702 8.859002 9.887614 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110852 43 H 2.776042 3.502007 5.234147 5.407108 6.721359 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498062 13.747705 13.963595 12.959650 11.630608 33 H 9.529988 10.881036 11.436647 10.743298 9.373943 34 H 8.925889 10.206601 10.589883 9.770303 8.426570 35 H 11.126023 12.148563 12.065391 10.938644 9.797696 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219587 5.268026 5.307095 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317049 9.466564 9.573205 8.551184 7.264181 43 H 7.733753 8.983260 9.337802 8.524622 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855332 4.163681 0.000000 34 H 11.975970 5.215708 3.842615 0.000000 35 H 13.269965 6.135913 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698035 7.239587 6.963527 10.046338 38 H 4.577036 12.501048 9.261602 8.836103 11.402377 39 H 2.671658 14.634841 11.600095 11.016304 13.111430 40 H 2.674216 13.300097 11.371116 10.291473 11.063135 41 H 4.594840 10.879715 8.942915 7.882146 8.945362 42 H 10.896140 4.584381 3.830807 4.536831 6.142231 43 H 10.712059 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332607 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492052 10.401437 8.886605 43 H 3.318042 6.064237 7.698140 9.807348 9.053714 41 42 43 41 H 0.000000 42 H 6.520787 0.000000 43 H 6.682335 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660196368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000023 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3142 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 0.000000826 0.000000147 0.000000342 2 9 -0.000001377 -0.000001485 0.000000656 3 9 -0.000001275 -0.000000045 -0.000000527 4 8 -0.000000021 -0.000000067 0.000000085 5 1 0.000000050 -0.000000365 0.000000346 6 7 -0.000001023 0.000000115 -0.000000605 7 7 -0.000001303 0.000000213 -0.000000789 8 7 -0.000000813 0.000000265 -0.000000720 9 7 0.000000451 0.000000159 0.000000048 10 7 0.000001917 0.000000581 0.000000395 11 6 -0.000001376 0.000000133 -0.000000715 12 6 -0.000000535 0.000000228 -0.000000437 13 6 -0.000000573 0.000000351 -0.000000579 14 6 -0.000000428 -0.000000002 -0.000000159 15 6 -0.000000852 -0.000000495 -0.000000008 16 6 -0.000000866 -0.000000753 0.000000300 17 6 -0.000001366 -0.000001129 0.000000406 18 6 -0.000001800 -0.000001187 0.000000175 19 6 -0.000001732 -0.000000618 -0.000000114 20 6 -0.000001266 -0.000000505 -0.000000242 21 6 -0.000000181 0.000000039 -0.000000144 22 6 0.000000323 0.000000096 0.000000056 23 6 0.000001273 0.000000220 0.000000338 24 6 0.000000939 0.000000240 0.000000241 25 6 0.000001169 0.000000319 0.000000268 26 6 0.000001710 0.000000399 0.000000429 27 6 0.000001883 0.000000528 0.000000506 28 6 0.000001558 0.000000437 0.000000333 29 6 0.000001013 0.000000348 0.000000210 30 6 0.000000840 0.000000271 0.000000121 31 6 0.000001785 0.000000494 0.000000287 32 1 -0.000001786 0.000000032 -0.000000878 33 1 -0.000000176 0.000000291 -0.000000348 34 1 -0.000000615 -0.000000785 0.000000439 35 1 -0.000002073 -0.000001426 0.000000317 36 1 -0.000000465 0.000000078 -0.000000291 37 1 0.000001661 0.000000265 0.000000539 38 1 0.000001968 0.000000415 0.000000566 39 1 0.000002313 0.000000537 0.000000600 40 1 0.000000768 0.000000341 0.000000036 41 1 0.000000425 0.000000232 -0.000000009 42 1 -0.000000800 0.000000455 -0.000000809 43 1 -0.000000171 0.000000636 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000815 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 0.000000019 Search for a local minimum. Step number 197 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -2.59D-11 DEPred=-2.37D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.49754816D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001530 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 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0.06450 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07662 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.004702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353024 7.413154 1.487262 3 9 0 2.966462 10.152438 4.811430 4 8 0 2.742700 5.923940 5.048035 5 1 0 1.796874 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749821 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158095 15.936217 11 6 0 5.141985 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101829 2.334559 18 6 0 0.407856 9.498260 2.323074 19 6 0 1.253126 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061477 6.428830 12.130125 27 6 0 0.705947 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755663 9.173222 12.537144 30 6 0 1.110439 8.693790 11.287472 31 6 0 0.183574 8.762086 14.885455 32 1 0 5.323326 7.910853 0.475000 33 1 0 4.805655 5.068012 3.472751 34 1 0 1.178596 6.308529 3.205827 35 1 0 -0.319269 9.997027 1.682663 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947930 38 1 0 1.181521 5.359940 11.990846 39 1 0 0.549099 6.204889 14.203627 40 1 0 0.635280 10.238397 12.701903 41 1 0 1.270369 9.380672 10.464054 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015476 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823706 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408290 3.607153 4.006565 4.650312 8 N 5.300186 5.475173 3.704112 2.859795 3.634220 9 N 2.600468 7.604852 4.749090 4.200895 4.252279 10 N 9.343125 14.555882 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556663 5.620059 4.973689 3.037253 3.741655 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809926 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605691 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781477 8.429561 7.296397 7.211767 27 C 6.055452 11.955306 9.444492 8.636676 8.544945 28 C 6.760643 12.169641 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359093 30 C 5.005410 9.991290 6.892865 7.019039 6.992272 31 C 8.184572 13.476614 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128195 33 H 4.994111 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121776 7.673494 5.198258 5.086254 38 H 4.387434 10.811836 8.814650 7.138487 7.038167 39 H 6.741423 12.805455 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228084 9.035345 9.006348 41 H 4.959978 9.332167 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853278 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551806 6.587124 13.653600 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858568 4.228433 4.604944 6.124826 12.875598 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869261 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892656 10.111037 4.213454 3.508884 30 C 10.799145 9.570958 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743460 14.279680 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707838 38 H 11.132859 10.555510 9.428081 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238214 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989549 43 H 3.978243 3.228777 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526784 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177298 5.635652 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577033 29 C 12.064690 10.958503 8.698871 7.932126 8.569136 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467286 9.835026 8.168944 7.337273 8.364284 39 H 13.628231 12.107544 10.241310 9.438124 10.353618 40 H 12.455453 11.499237 9.150817 8.426982 8.943109 41 H 10.016148 9.045460 6.721307 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407971 7.592680 8.190920 7.761125 6.643893 24 C 6.518117 7.594720 7.960622 7.363562 6.287376 25 C 7.821824 8.807576 9.052840 8.396678 7.400251 26 C 8.936840 9.957287 10.296934 9.712489 8.709212 27 C 10.162048 11.118621 11.366810 10.739290 9.793531 28 C 10.404172 11.260074 11.336778 10.614725 9.749947 29 C 9.470541 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763454 12.570716 12.585931 11.845114 11.033470 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453478 9.130952 8.773123 7.671967 38 H 8.977378 10.065922 10.544670 10.049580 9.003878 39 H 11.040461 12.020263 12.329387 11.745676 10.789641 40 H 9.890993 10.587155 10.407671 9.547445 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104950 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628012 7.230453 8.675846 34 H 3.870694 4.582672 6.217564 6.558847 7.926756 35 H 6.001076 7.048100 9.122693 8.858993 9.887603 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207812 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776042 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630605 33 H 9.529996 10.881043 11.436650 10.743296 9.373940 34 H 8.925877 10.206589 10.589877 9.770303 8.426571 35 H 11.126003 12.148543 12.065379 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317059 9.466573 9.573207 8.551179 7.264176 43 H 7.733768 8.983273 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842614 0.000000 35 H 13.269952 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698037 7.239590 6.963520 10.046328 38 H 4.577036 12.501057 9.261616 8.836084 11.402350 39 H 2.671658 14.634848 11.600106 11.016288 13.111404 40 H 2.674216 13.300091 11.371111 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882153 8.945372 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492069 10.401450 8.886595 43 H 3.318041 6.064244 7.698163 9.807366 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682322 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662025060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2339 1569. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 1713. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000883 0.000000119 0.000000269 2 9 -0.000001381 -0.000001462 0.000000702 3 9 -0.000001336 -0.000000092 -0.000000616 4 8 -0.000000007 -0.000000121 0.000000059 5 1 0.000000022 -0.000000360 0.000000353 6 7 -0.000000909 0.000000179 -0.000000525 7 7 -0.000001326 0.000000220 -0.000000836 8 7 -0.000000779 0.000000245 -0.000000510 9 7 0.000000445 0.000000154 0.000000042 10 7 0.000001918 0.000000585 0.000000404 11 6 -0.000001415 0.000000047 -0.000000822 12 6 -0.000000637 0.000000222 -0.000000601 13 6 -0.000000505 0.000000390 -0.000000572 14 6 -0.000000369 -0.000000078 -0.000000102 15 6 -0.000000835 -0.000000315 -0.000000004 16 6 -0.000000963 -0.000000851 0.000000241 17 6 -0.000001376 -0.000001131 0.000000331 18 6 -0.000001735 -0.000001103 0.000000200 19 6 -0.000001689 -0.000000831 -0.000000072 20 6 -0.000001299 -0.000000319 -0.000000208 21 6 -0.000000209 0.000000082 -0.000000093 22 6 0.000000326 0.000000138 0.000000006 23 6 0.000001216 0.000000218 0.000000424 24 6 0.000000970 0.000000247 0.000000235 25 6 0.000001173 0.000000296 0.000000276 26 6 0.000001704 0.000000398 0.000000474 27 6 0.000001914 0.000000460 0.000000464 28 6 0.000001549 0.000000482 0.000000367 29 6 0.000001021 0.000000347 0.000000145 30 6 0.000000818 0.000000325 0.000000147 31 6 0.000001772 0.000000495 0.000000298 32 1 -0.000001784 0.000000032 -0.000000865 33 1 -0.000000180 0.000000302 -0.000000352 34 1 -0.000000596 -0.000000810 0.000000427 35 1 -0.000002071 -0.000001427 0.000000318 36 1 -0.000000461 0.000000064 -0.000000307 37 1 0.000001649 0.000000245 0.000000568 38 1 0.000001990 0.000000410 0.000000560 39 1 0.000002325 0.000000530 0.000000615 40 1 0.000000752 0.000000348 0.000000033 41 1 0.000000410 0.000000225 -0.000000014 42 1 -0.000000803 0.000000470 -0.000000795 43 1 -0.000000191 0.000000626 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002325 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000021 Search for a local minimum. Step number 198 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.46D-11 DEPred=-2.00D-12 R=-7.26D+00 Trust test=-7.26D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.68206639D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 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D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07661 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.027579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198779 5.352531 7.722978 2 9 0 -0.353015 7.413172 1.487246 3 9 0 2.966467 10.152439 4.811433 4 8 0 2.742685 5.923941 5.048033 5 1 0 1.796858 5.734408 4.989637 6 7 0 5.148897 6.094973 1.614910 7 7 0 4.904320 8.154301 2.517147 8 7 0 4.749818 7.200353 3.460388 9 7 0 1.889744 7.722706 8.747284 10 7 0 -0.115158 9.158090 15.936222 11 6 0 5.141990 7.441101 1.432344 12 6 0 4.893845 5.982653 2.904678 13 6 0 4.426358 7.547100 4.820150 14 6 0 2.929921 7.315456 5.138502 15 6 0 2.021644 8.094502 4.130967 16 6 0 1.198408 7.391234 3.246301 17 6 0 0.432560 8.101842 2.334547 18 6 0 0.407871 9.498274 2.323063 19 6 0 1.253139 10.183150 3.174624 20 6 0 2.054957 9.486350 4.035989 21 6 0 2.579144 7.838790 6.473703 22 6 0 2.214446 7.117886 7.595909 23 6 0 1.759241 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061516 6.428832 12.130135 27 6 0 0.705989 6.897850 13.384432 28 6 0 0.550902 8.274386 13.592692 29 6 0 0.755629 9.173218 12.537139 30 6 0 1.110403 8.693787 11.287465 31 6 0 0.183580 8.762082 14.885459 32 1 0 5.323336 7.910841 0.475006 33 1 0 4.805643 5.068003 3.472756 34 1 0 1.178594 6.308538 3.205818 35 1 0 -0.319248 9.997045 1.682648 36 1 0 2.596127 8.916410 6.601153 37 1 0 1.599209 4.618043 9.947929 38 1 0 1.181593 5.359945 11.990863 39 1 0 0.549172 6.204890 14.203646 40 1 0 0.635216 10.238391 12.701891 41 1 0 1.270303 9.380667 10.464041 42 1 0 4.681292 8.595155 4.962326 43 1 0 5.015465 6.929208 5.502411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439251 4.573700 0.966396 0.000000 6 N 6.823702 5.659062 5.607476 4.195884 4.770216 7 N 6.501580 5.408285 3.607156 4.006564 4.650313 8 N 5.300181 5.475171 3.704115 2.859795 3.634222 9 N 2.600469 7.604863 4.749090 4.200895 4.252278 10 N 9.343125 14.555901 11.586461 11.712372 11.627774 11 C 7.252357 5.495350 4.847937 4.596917 5.172721 12 C 5.556658 5.620057 4.973692 3.037253 3.741659 13 C 4.266691 5.828258 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464193 2.521485 16 C 5.019730 2.345564 3.633169 2.789978 2.478394 17 C 6.301859 1.345108 4.093970 4.176474 3.809929 18 C 7.039433 2.371748 3.628544 5.064847 4.817322 19 C 6.701988 3.619359 2.369721 4.885619 4.835412 20 C 5.541032 4.073389 1.369611 3.766691 3.879837 21 C 2.808353 5.800299 2.875088 2.392891 2.691253 22 C 1.769992 6.632859 4.186568 2.862903 2.980108 23 C 1.685351 8.356842 6.605692 4.426671 4.360062 24 C 2.559463 8.496010 6.070922 4.893696 4.867577 25 C 3.989952 9.716635 7.075312 6.352774 6.303237 26 C 4.677054 10.781509 8.429560 7.296398 7.211773 27 C 6.055452 11.955337 9.444492 8.636676 8.544950 28 C 6.760642 12.169659 9.299062 9.129058 9.056293 29 C 6.313199 11.243976 8.095258 8.401958 8.359088 30 C 5.005410 9.991290 6.892868 7.019039 6.992266 31 C 8.184572 13.476632 10.543413 10.553626 10.473623 32 H 8.297041 5.787337 5.420718 5.614277 6.128197 33 H 4.994104 6.004484 5.570109 2.733116 3.434794 34 H 4.728579 2.553337 4.533217 2.447050 1.973294 35 H 8.024809 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418547 9.121792 7.673495 5.198259 5.086256 38 H 4.387433 10.811880 8.814647 7.138487 7.038177 39 H 6.741423 12.805495 10.470917 9.418900 9.309996 40 H 7.148842 11.607185 8.228089 9.035345 9.006339 41 H 4.959978 9.332152 5.951855 6.591662 6.598603 42 H 4.929369 6.230370 2.321320 3.301655 4.062582 43 H 3.917977 6.721335 3.881374 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358469 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317634 13 C 3.592256 2.429190 1.440074 4.678421 12.115598 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484236 3.304211 2.948239 4.633143 12.044135 16 C 4.466329 3.853274 3.562974 5.554154 12.879493 17 C 5.175832 4.475795 4.551804 6.587133 13.653616 18 C 5.878884 4.697020 5.042465 6.827826 13.627450 19 C 5.858569 4.228431 4.604943 6.124834 12.875611 20 C 5.189945 3.492865 3.580415 5.033293 12.100938 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851540 1.340486 8.896646 23 C 8.459936 7.970563 6.814774 2.304412 7.769062 24 C 8.869258 8.021123 7.003898 1.338563 6.855551 25 C 10.291815 9.329585 8.367542 2.436251 5.384959 26 C 11.286634 10.495424 9.453218 3.715340 4.829049 27 C 12.605780 11.717616 10.720574 4.856419 3.506366 28 C 13.013787 11.901024 11.020346 5.057156 2.591660 29 C 12.168463 10.892661 10.111041 4.213455 3.508884 30 C 10.799148 9.570963 8.760070 2.828938 4.829960 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010035 34 H 4.282512 4.214516 3.689686 5.763111 13.109422 35 H 6.717988 5.601586 6.056177 7.743471 14.279702 36 H 6.272142 4.752649 4.177038 2.555344 9.723836 37 H 9.177190 8.868225 7.660474 3.341390 7.707836 38 H 11.132842 10.555493 9.428061 4.074914 5.627906 39 H 13.403202 12.623065 11.578167 5.820033 3.487771 40 H 12.667375 11.238225 10.562434 4.851951 3.491562 41 H 10.205215 8.824012 8.118618 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989546 43 H 3.978243 3.228778 2.077004 4.574819 11.838734 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341056 3.969517 3.594573 2.565990 1.398191 17 C 4.840380 4.971829 4.736706 3.836324 2.398410 18 C 5.238056 5.729035 5.117691 4.364875 2.800600 19 C 5.067301 5.565231 4.441377 3.859026 2.422322 20 C 4.526785 4.649199 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421695 22 C 6.831143 5.520469 3.575138 2.567058 3.605104 23 C 8.819944 7.177292 5.635646 4.726992 5.827999 24 C 9.022444 7.606578 5.685372 4.788728 5.745952 25 C 10.386092 9.031818 7.004751 6.157928 7.020547 26 C 11.494246 9.999744 8.124566 7.291088 8.226967 27 C 12.760315 11.322586 9.360000 8.550767 9.422820 28 C 13.024842 11.762093 9.617983 8.834738 9.577039 29 C 12.064695 10.958505 8.698875 7.932128 8.569139 30 C 10.721303 9.588316 7.357759 6.558978 7.239128 31 C 14.398511 13.170078 10.990350 10.229286 10.930839 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487362 3.741655 3.832503 2.795765 2.180895 35 H 6.034950 6.692163 6.194104 5.448940 3.885063 36 H 5.947650 5.248845 2.897711 2.194042 2.665967 37 H 9.645525 7.894566 6.547234 5.672514 6.789791 38 H 11.467270 9.835006 8.168921 7.337270 8.364297 39 H 13.628219 12.107528 10.241293 9.438122 10.353630 40 H 12.455462 11.499244 9.150828 8.426985 8.943108 41 H 10.016159 9.045470 6.721321 5.948176 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969520 4.258901 2.988591 22 C 4.475058 5.641385 6.060765 5.465137 4.278796 23 C 6.407981 7.592693 8.190932 7.761134 6.643898 24 C 6.518127 7.594733 7.960635 7.363571 6.287381 25 C 7.821834 8.807590 9.052855 8.396689 7.400257 26 C 8.936860 9.957314 10.296961 9.712508 8.709222 27 C 10.162067 11.118647 11.366836 10.739308 9.793540 28 C 10.404183 11.260089 11.336794 10.614738 9.749954 29 C 9.470543 10.263776 10.225162 9.429961 8.605571 30 C 8.146454 8.998034 9.027805 8.249653 7.355559 31 C 11.763465 12.570732 12.585948 11.845127 11.033477 32 H 4.996508 5.235844 5.486078 5.386820 5.083810 33 H 4.296607 5.442753 6.347401 6.234894 5.235007 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840360 3.892216 2.682864 37 H 7.263818 8.453491 9.130966 8.773132 7.671972 38 H 8.977404 10.065958 10.544704 10.049602 9.003889 39 H 11.040485 12.020296 12.329420 11.745698 10.789653 40 H 9.890990 10.587150 10.407668 9.547445 8.813574 41 H 7.487242 8.271994 8.187377 7.333476 6.476627 42 H 4.065052 5.019990 5.103280 4.179693 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420971 30 C 5.104952 4.162927 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856892 10.014250 11.358257 33 H 4.651907 5.283627 6.628005 7.230447 8.675840 34 H 3.870695 4.582678 6.217574 6.558856 7.926766 35 H 6.001079 7.048108 9.122708 8.859008 9.887621 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058039 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108003 5.916493 7.110850 43 H 2.776041 3.502005 5.234143 5.407104 6.721355 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498060 13.747702 13.963594 12.959652 11.630610 33 H 9.529982 10.881030 11.436644 10.743297 9.373942 34 H 8.925896 10.206607 10.589887 9.770304 8.426571 35 H 11.126035 12.148575 12.065400 10.938648 9.797699 36 H 6.254016 7.325304 7.312780 6.220073 4.921225 37 H 2.886190 4.219586 5.268025 5.307094 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317044 9.466559 9.573204 8.551185 7.264183 43 H 7.733745 8.983252 9.337798 8.524622 7.199313 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975974 5.215706 3.842613 0.000000 35 H 13.269974 6.135911 7.332425 4.262471 0.000000 36 H 8.629828 6.780746 5.429463 4.509845 5.818838 37 H 6.599717 10.698033 7.239583 6.963531 10.046344 38 H 4.577036 12.501043 9.261594 8.836112 11.402392 39 H 2.671658 14.634837 11.600088 11.016312 13.111445 40 H 2.674216 13.300101 11.371117 10.291473 11.063136 41 H 4.594840 10.879719 8.942918 7.882144 8.945360 42 H 10.896139 4.584381 3.830807 4.536830 6.142230 43 H 10.712056 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213233 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543074 6.332606 4.960174 4.304857 0.000000 41 H 4.110383 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492044 10.401431 8.886609 43 H 3.318042 6.064233 7.698128 9.807339 9.053717 41 42 43 41 H 0.000000 42 H 6.520793 0.000000 43 H 6.682340 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659805640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000030 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2535 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2486 1738. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000824 0.000000128 0.000000331 2 9 -0.000001362 -0.000001469 0.000000670 3 9 -0.000001255 -0.000000028 -0.000000512 4 8 -0.000000010 -0.000000048 0.000000098 5 1 0.000000036 -0.000000374 0.000000345 6 7 -0.000001042 0.000000118 -0.000000621 7 7 -0.000001297 0.000000200 -0.000000787 8 7 -0.000000824 0.000000272 -0.000000727 9 7 0.000000448 0.000000175 0.000000043 10 7 0.000001922 0.000000574 0.000000375 11 6 -0.000001370 0.000000138 -0.000000703 12 6 -0.000000513 0.000000238 -0.000000421 13 6 -0.000000589 0.000000341 -0.000000591 14 6 -0.000000421 0.000000040 -0.000000201 15 6 -0.000000903 -0.000000559 -0.000000049 16 6 -0.000000852 -0.000000695 0.000000313 17 6 -0.000001329 -0.000001111 0.000000444 18 6 -0.000001788 -0.000001208 0.000000196 19 6 -0.000001783 -0.000000642 -0.000000170 20 6 -0.000001271 -0.000000542 -0.000000240 21 6 -0.000000166 0.000000030 -0.000000196 22 6 0.000000307 0.000000085 0.000000113 23 6 0.000001275 0.000000205 0.000000338 24 6 0.000000937 0.000000248 0.000000244 25 6 0.000001171 0.000000328 0.000000260 26 6 0.000001708 0.000000384 0.000000433 27 6 0.000001883 0.000000510 0.000000504 28 6 0.000001561 0.000000428 0.000000324 29 6 0.000001018 0.000000359 0.000000192 30 6 0.000000848 0.000000274 0.000000104 31 6 0.000001763 0.000000523 0.000000362 32 1 -0.000001786 0.000000033 -0.000000881 33 1 -0.000000175 0.000000283 -0.000000343 34 1 -0.000000615 -0.000000769 0.000000441 35 1 -0.000002063 -0.000001428 0.000000328 36 1 -0.000000465 0.000000094 -0.000000287 37 1 0.000001661 0.000000255 0.000000544 38 1 0.000001966 0.000000410 0.000000564 39 1 0.000002310 0.000000532 0.000000603 40 1 0.000000770 0.000000350 0.000000037 41 1 0.000000427 0.000000231 -0.000000010 42 1 -0.000000797 0.000000452 -0.000000808 43 1 -0.000000162 0.000000632 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000815 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 0.000000023 Search for a local minimum. Step number 199 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 5.00D-12 DEPred=-4.03D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-7.31706429D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 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2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22750 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11511 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00003 -0.00003 -3.08790 D80 0.05420 -0.00000 0.00000 -0.00003 -0.00003 0.05417 D81 0.06451 -0.00000 0.00000 -0.00003 -0.00003 0.06447 D82 -3.07661 -0.00000 0.00000 -0.00003 -0.00003 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.937904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198788 5.352530 7.722979 2 9 0 -0.353024 7.413154 1.487261 3 9 0 2.966462 10.152437 4.811431 4 8 0 2.742700 5.923940 5.048036 5 1 0 1.796874 5.734402 4.989638 6 7 0 5.148898 6.094984 1.614904 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749821 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115165 9.158095 15.936217 11 6 0 5.141986 7.441112 1.432338 12 6 0 4.893851 5.982662 2.904673 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391224 3.246309 17 6 0 0.432552 8.101829 2.334559 18 6 0 0.407856 9.498261 2.323074 19 6 0 1.253126 10.183142 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214454 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061477 6.428831 12.130125 27 6 0 0.705949 6.897849 13.384421 28 6 0 0.550899 8.274389 13.592689 29 6 0 0.755663 9.173222 12.537144 30 6 0 1.110438 8.693790 11.287472 31 6 0 0.183574 8.762086 14.885455 32 1 0 5.323327 7.910853 0.475000 33 1 0 4.805655 5.068012 3.472751 34 1 0 1.178597 6.308529 3.205827 35 1 0 -0.319269 9.997028 1.682663 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599215 4.618042 9.947929 38 1 0 1.181523 5.359940 11.990847 39 1 0 0.549101 6.204889 14.203627 40 1 0 0.635279 10.238397 12.701903 41 1 0 1.270367 9.380672 10.464054 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015476 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788847 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823706 5.659064 5.607472 4.195884 4.770211 7 N 6.501584 5.408290 3.607153 4.006565 4.650312 8 N 5.300186 5.475173 3.704113 2.859796 3.634220 9 N 2.600468 7.604853 4.749089 4.200895 4.252279 10 N 9.343125 14.555883 11.586458 11.712372 11.627775 11 C 7.252362 5.495355 4.847933 4.596918 5.172718 12 C 5.556663 5.620059 4.973689 3.037253 3.741655 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632852 4.186568 2.862903 2.980109 23 C 1.685351 8.356827 6.605691 4.426670 4.360061 24 C 2.559463 8.495996 6.070922 4.893695 4.867577 25 C 3.989952 9.716620 7.075311 6.352773 6.303237 26 C 4.677054 10.781478 8.429561 7.296397 7.211767 27 C 6.055452 11.955307 9.444492 8.636676 8.544946 28 C 6.760643 12.169642 9.299060 9.129058 9.056294 29 C 6.313199 11.243974 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992273 31 C 8.184572 13.476615 10.543410 10.553626 10.473624 32 H 8.297045 5.787342 5.420715 5.614278 6.128194 33 H 4.994111 6.004484 5.570106 2.733115 3.434790 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206358 3.374690 3.655266 37 H 2.418546 9.121776 7.673494 5.198258 5.086254 38 H 4.387434 10.811838 8.814650 7.138487 7.038167 39 H 6.741423 12.805456 10.470918 9.418899 9.309989 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332167 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678425 12.115601 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484234 3.304213 2.948239 4.633138 12.044129 16 C 4.466330 3.853278 3.562976 5.554147 12.879482 17 C 5.175833 4.475799 4.551806 6.587124 13.653600 18 C 5.878884 4.697023 5.042467 6.827816 13.627433 19 C 5.858568 4.228433 4.604944 6.124826 12.875598 20 C 5.189943 3.492865 3.580414 5.033288 12.100931 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459941 7.970567 6.814780 2.304412 7.769063 24 C 8.869261 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286644 10.495434 9.453230 3.715341 4.829049 27 C 12.605789 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020349 5.057156 2.591660 29 C 12.168459 10.892656 10.111037 4.213454 3.508884 30 C 10.799145 9.570958 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282514 4.214522 3.689690 5.763105 13.109412 35 H 6.717990 5.601590 6.056179 7.743460 14.279681 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660479 3.341391 7.707838 38 H 11.132859 10.555509 9.428081 4.074916 5.627906 39 H 13.403215 12.623077 11.578182 5.820033 3.487771 40 H 12.667367 11.238214 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118606 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989549 43 H 3.978243 3.228777 2.077004 4.574825 11.838741 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526784 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831144 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177298 5.635652 4.726992 5.827993 24 C 9.022447 7.606582 5.685377 4.788728 5.745946 25 C 10.386094 9.031822 7.004756 6.157928 7.020541 26 C 11.494255 9.999756 8.124579 7.291090 8.226957 27 C 12.760323 11.322597 9.360012 8.550768 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577033 29 C 12.064690 10.958503 8.698871 7.932126 8.569137 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990353 10.229285 10.930833 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741657 3.832505 2.795765 2.180895 35 H 6.034954 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645529 7.894573 6.547240 5.672514 6.789785 38 H 11.467286 9.835025 8.168943 7.337273 8.364284 39 H 13.628230 12.107544 10.241310 9.438123 10.353618 40 H 12.455453 11.499237 9.150817 8.426982 8.943109 41 H 10.016148 9.045461 6.721307 5.948173 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407971 7.592680 8.190920 7.761125 6.643893 24 C 6.518117 7.594720 7.960622 7.363562 6.287376 25 C 7.821824 8.807577 9.052840 8.396678 7.400251 26 C 8.936841 9.957288 10.296935 9.712490 8.709212 27 C 10.162049 11.118622 11.366811 10.739290 9.793531 28 C 10.404173 11.260074 11.336778 10.614725 9.749947 29 C 9.470541 10.263773 10.225158 9.429956 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355557 31 C 11.763454 12.570717 12.585931 11.845115 11.033470 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296606 5.442752 6.347400 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682865 37 H 7.263807 8.453478 9.130952 8.773123 7.671967 38 H 8.977379 10.065923 10.544671 10.049580 9.003878 39 H 11.040462 12.020264 12.329387 11.745676 10.789641 40 H 9.890994 10.587155 10.407671 9.547445 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019991 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104950 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283629 6.628012 7.230453 8.675845 34 H 3.870694 4.582673 6.217564 6.558847 7.926757 35 H 6.001076 7.048100 9.122693 8.858993 9.887603 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776042 3.502011 5.234154 5.407113 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498067 13.747709 13.963595 12.959647 11.630605 33 H 9.529996 10.881043 11.436649 10.743296 9.373940 34 H 8.925877 10.206589 10.589878 9.770303 8.426571 35 H 11.126004 12.148544 12.065380 10.938643 9.797696 36 H 6.254018 7.325305 7.312779 6.220070 4.921222 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317059 9.466572 9.573207 8.551179 7.264176 43 H 7.733767 8.983272 9.337806 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215711 3.842614 0.000000 35 H 13.269953 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698037 7.239590 6.963520 10.046328 38 H 4.577035 12.501057 9.261615 8.836085 11.402351 39 H 2.671658 14.634847 11.600105 11.016289 13.111405 40 H 2.674216 13.300091 11.371111 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882154 8.945372 42 H 10.896142 4.584380 3.830807 4.536832 6.142231 43 H 10.712063 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083289 8.492068 10.401450 8.886595 43 H 3.318041 6.064244 7.698162 9.807365 9.053704 41 42 43 41 H 0.000000 42 H 6.520775 0.000000 43 H 6.682322 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662185636 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000029 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3003 2920. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.94D-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 0.000000884 0.000000111 0.000000293 2 9 -0.000001391 -0.000001464 0.000000694 3 9 -0.000001300 -0.000000055 -0.000000590 4 8 -0.000000013 -0.000000116 0.000000058 5 1 0.000000022 -0.000000370 0.000000353 6 7 -0.000000873 0.000000125 -0.000000569 7 7 -0.000001344 0.000000130 -0.000000781 8 7 -0.000000760 0.000000293 -0.000000554 9 7 0.000000440 0.000000148 0.000000073 10 7 0.000001923 0.000000578 0.000000384 11 6 -0.000001429 0.000000121 -0.000000808 12 6 -0.000000681 0.000000269 -0.000000525 13 6 -0.000000479 0.000000383 -0.000000601 14 6 -0.000000355 -0.000000047 -0.000000142 15 6 -0.000000876 -0.000000349 -0.000000038 16 6 -0.000000932 -0.000000809 0.000000276 17 6 -0.000001355 -0.000001165 0.000000357 18 6 -0.000001763 -0.000001152 0.000000162 19 6 -0.000001686 -0.000000704 -0.000000077 20 6 -0.000001314 -0.000000445 -0.000000188 21 6 -0.000000208 0.000000079 -0.000000099 22 6 0.000000321 0.000000142 -0.000000001 23 6 0.000001212 0.000000229 0.000000426 24 6 0.000000977 0.000000226 0.000000213 25 6 0.000001173 0.000000287 0.000000279 26 6 0.000001704 0.000000404 0.000000469 27 6 0.000001918 0.000000436 0.000000448 28 6 0.000001557 0.000000469 0.000000340 29 6 0.000001028 0.000000356 0.000000125 30 6 0.000000818 0.000000323 0.000000146 31 6 0.000001753 0.000000520 0.000000362 32 1 -0.000001781 0.000000028 -0.000000881 33 1 -0.000000179 0.000000293 -0.000000361 34 1 -0.000000596 -0.000000798 0.000000426 35 1 -0.000002074 -0.000001417 0.000000317 36 1 -0.000000461 0.000000064 -0.000000300 37 1 0.000001651 0.000000266 0.000000555 38 1 0.000001984 0.000000417 0.000000560 39 1 0.000002318 0.000000530 0.000000620 40 1 0.000000755 0.000000355 0.000000040 41 1 0.000000414 0.000000225 -0.000000009 42 1 -0.000000806 0.000000454 -0.000000790 43 1 -0.000000198 0.000000630 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000015 Search for a local minimum. Step number 200 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -3.41D-11 DEPred=-3.94D-12 R= 8.66D+00 Trust test= 8.66D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.21518576D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001304 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 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D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.446870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198783 5.352531 7.722978 2 9 0 -0.353019 7.413165 1.487252 3 9 0 2.966465 10.152438 4.811432 4 8 0 2.742691 5.923940 5.048034 5 1 0 1.796864 5.734406 4.989638 6 7 0 5.148898 6.094977 1.614907 7 7 0 4.904319 8.154305 2.517145 8 7 0 4.749820 7.200357 3.460386 9 7 0 1.889746 7.722706 8.747284 10 7 0 -0.115161 9.158092 15.936220 11 6 0 5.141988 7.441106 1.432341 12 6 0 4.893848 5.982656 2.904676 13 6 0 4.426360 7.547103 4.820149 14 6 0 2.929924 7.315456 5.138503 15 6 0 2.021645 8.094500 4.130969 16 6 0 1.198408 7.391230 3.246305 17 6 0 0.432557 8.101837 2.334552 18 6 0 0.407865 9.498269 2.323067 19 6 0 1.253134 10.183147 3.174627 20 6 0 2.054955 9.486348 4.035990 21 6 0 2.579148 7.838789 6.473703 22 6 0 2.214450 7.117885 7.595909 23 6 0 1.759243 5.500523 9.343259 24 6 0 1.640889 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061500 6.428831 12.130131 27 6 0 0.705972 6.897850 13.384427 28 6 0 0.550901 8.274387 13.592691 29 6 0 0.755642 9.173220 12.537141 30 6 0 1.110417 8.693788 11.287468 31 6 0 0.183577 8.762084 14.885457 32 1 0 5.323332 7.910846 0.475004 33 1 0 4.805648 5.068007 3.472754 34 1 0 1.178595 6.308534 3.205821 35 1 0 -0.319257 9.997038 1.682654 36 1 0 2.596130 8.916410 6.601153 37 1 0 1.599212 4.618043 9.947930 38 1 0 1.181565 5.359943 11.990857 39 1 0 0.549143 6.204890 14.203638 40 1 0 0.635242 10.238393 12.701896 41 1 0 1.270329 9.380669 10.464046 42 1 0 4.681292 8.595158 4.962324 43 1 0 5.015469 6.929211 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045721 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823704 5.659064 5.607475 4.195884 4.770214 7 N 6.501581 5.408287 3.607155 4.006565 4.650312 8 N 5.300183 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604858 4.749090 4.200895 4.252278 10 N 9.343125 14.555893 11.586460 11.712372 11.627774 11 C 7.252359 5.495353 4.847936 4.596917 5.172720 12 C 5.556660 5.620058 4.973691 3.037253 3.741657 13 C 4.266693 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019726 2.345564 3.633169 2.789978 2.478392 17 C 6.301855 1.345108 4.093970 4.176474 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619360 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632856 4.186568 2.862903 2.980108 23 C 1.685351 8.356835 6.605691 4.426671 4.360062 24 C 2.559463 8.496004 6.070922 4.893696 4.867577 25 C 3.989952 9.716629 7.075312 6.352773 6.303237 26 C 4.677054 10.781496 8.429560 7.296397 7.211770 27 C 6.055452 11.955325 9.444491 8.636676 8.544948 28 C 6.760643 12.169651 9.299061 9.129058 9.056294 29 C 6.313199 11.243975 8.095257 8.401958 8.359090 30 C 5.005410 9.991290 6.892867 7.019039 6.992269 31 C 8.184572 13.476625 10.543412 10.553626 10.473623 32 H 8.297043 5.787339 5.420717 5.614277 6.128196 33 H 4.994107 6.004484 5.570108 2.733116 3.434793 34 H 4.728576 2.553337 4.533217 2.447051 1.973292 35 H 8.024805 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121786 7.673494 5.198258 5.086255 38 H 4.387434 10.811863 8.814648 7.138487 7.038173 39 H 6.741423 12.805479 10.470917 9.418900 9.309993 40 H 7.148842 11.607188 8.228087 9.035345 9.006342 41 H 4.959978 9.332158 5.951853 6.591663 6.598608 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917981 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317636 13 C 3.592256 2.429190 1.440074 4.678423 12.115599 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633141 12.044132 16 C 4.466330 3.853276 3.562975 5.554151 12.879488 17 C 5.175833 4.475796 4.551805 6.587129 13.653609 18 C 5.878884 4.697021 5.042466 6.827822 13.627443 19 C 5.858569 4.228432 4.604944 6.124831 12.875606 20 C 5.189944 3.492865 3.580415 5.033291 12.100935 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851541 1.340486 8.896646 23 C 8.459939 7.970564 6.814777 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286638 10.495428 9.453223 3.715341 4.829049 27 C 12.605784 11.717620 10.720578 4.856419 3.506366 28 C 13.013789 11.901024 11.020347 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213454 3.508884 30 C 10.799147 9.570961 8.760068 2.828938 4.829960 31 C 14.417883 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010038 34 H 4.282513 4.214518 3.689688 5.763109 13.109418 35 H 6.717989 5.601587 6.056178 7.743467 14.279693 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177193 8.868226 7.660476 3.341390 7.707837 38 H 11.132849 10.555499 9.428069 4.074915 5.627906 39 H 13.403207 12.623070 11.578173 5.820033 3.487771 40 H 12.667372 11.238220 10.562430 4.851951 3.491562 41 H 10.205211 8.824006 8.118613 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989547 43 H 3.978243 3.228778 2.077004 4.574822 11.838737 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969517 3.594574 2.565990 1.398191 17 C 4.840382 4.971829 4.736706 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575140 2.567058 3.605102 23 C 8.819946 7.177295 5.635649 4.726992 5.827996 24 C 9.022445 7.606580 5.685374 4.788728 5.745950 25 C 10.386093 9.031820 7.004753 6.157928 7.020545 26 C 11.494250 9.999749 8.124571 7.291089 8.226963 27 C 12.760318 11.322591 9.360004 8.550768 9.422816 28 C 13.024843 11.762095 9.617984 8.834738 9.577036 29 C 12.064693 10.958504 8.698873 7.932127 8.569138 30 C 10.721301 9.588315 7.357757 6.558977 7.239127 31 C 14.398512 13.170079 10.990351 10.229285 10.930836 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487364 3.741656 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645527 7.894569 6.547236 5.672514 6.789789 38 H 11.467277 9.835014 8.168930 7.337271 8.364291 39 H 13.628223 12.107535 10.241300 9.438122 10.353625 40 H 12.455458 11.499241 9.150823 8.426984 8.943108 41 H 10.016154 9.045466 6.721316 5.948175 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475055 5.641382 6.060762 5.465135 4.278794 23 C 6.407977 7.592688 8.190927 7.761130 6.643896 24 C 6.518123 7.594727 7.960629 7.363567 6.287379 25 C 7.821830 8.807584 9.052849 8.396685 7.400254 26 C 8.936852 9.957303 10.296950 9.712500 8.709218 27 C 10.162059 11.118637 11.366826 10.739301 9.793536 28 C 10.404179 11.260083 11.336788 10.614732 9.749951 29 C 9.470542 10.263774 10.225160 9.429958 8.605569 30 C 8.146454 8.998033 9.027804 8.249651 7.355558 31 C 11.763460 12.570726 12.585941 11.845122 11.033474 32 H 4.996510 5.235846 5.486080 5.386820 5.083810 33 H 4.296607 5.442753 6.347401 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263814 8.453486 9.130960 8.773128 7.671970 38 H 8.977394 10.065943 10.544690 10.049593 9.003884 39 H 11.040476 12.020283 12.329406 11.745689 10.789648 40 H 9.890991 10.587152 10.407669 9.547445 8.813574 41 H 7.487245 8.271998 8.187381 7.333478 6.476628 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856893 10.014251 11.358258 33 H 4.651907 5.283628 6.628008 7.230450 8.675842 34 H 3.870695 4.582676 6.217570 6.558852 7.926762 35 H 6.001078 7.048105 9.122702 8.859002 9.887614 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624226 3.405289 41 H 4.473616 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110852 43 H 2.776042 3.502007 5.234147 5.407108 6.721359 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498063 13.747705 13.963595 12.959650 11.630608 33 H 9.529988 10.881036 11.436646 10.743297 9.373942 34 H 8.925888 10.206600 10.589883 9.770304 8.426571 35 H 11.126022 12.148562 12.065392 10.938646 9.797698 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219586 5.268025 5.307095 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317050 9.466564 9.573205 8.551183 7.264180 43 H 7.733754 8.983260 9.337802 8.524621 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855331 4.163681 0.000000 34 H 11.975970 5.215709 3.842613 0.000000 35 H 13.269965 6.135913 7.332425 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509845 5.818838 37 H 6.599718 10.698035 7.239586 6.963527 10.046337 38 H 4.577036 12.501048 9.261603 8.836101 11.402375 39 H 2.671658 14.634841 11.600096 11.016302 13.111428 40 H 2.674216 13.300097 11.371115 10.291475 11.063138 41 H 4.594840 10.879715 8.942914 7.882148 8.945365 42 H 10.896140 4.584381 3.830807 4.536831 6.142230 43 H 10.712059 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110380 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083285 8.492054 10.401438 8.886603 43 H 3.318042 6.064237 7.698142 9.807350 9.053712 41 42 43 41 H 0.000000 42 H 6.520786 0.000000 43 H 6.682333 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660766811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000017 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1975 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2674 594. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000841 0.000000112 0.000000301 2 9 -0.000001362 -0.000001461 0.000000685 3 9 -0.000001275 -0.000000043 -0.000000540 4 8 -0.000000000 -0.000000074 0.000000087 5 1 0.000000026 -0.000000370 0.000000348 6 7 -0.000001014 0.000000124 -0.000000602 7 7 -0.000001304 0.000000195 -0.000000792 8 7 -0.000000814 0.000000281 -0.000000690 9 7 0.000000442 0.000000186 0.000000066 10 7 0.000001928 0.000000568 0.000000356 11 6 -0.000001381 0.000000133 -0.000000728 12 6 -0.000000539 0.000000231 -0.000000454 13 6 -0.000000570 0.000000343 -0.000000599 14 6 -0.000000393 0.000000018 -0.000000198 15 6 -0.000000897 -0.000000489 -0.000000044 16 6 -0.000000888 -0.000000737 0.000000289 17 6 -0.000001334 -0.000001099 0.000000415 18 6 -0.000001756 -0.000001142 0.000000223 19 6 -0.000001774 -0.000000794 -0.000000158 20 6 -0.000001288 -0.000000442 -0.000000246 21 6 -0.000000168 0.000000046 -0.000000194 22 6 0.000000305 0.000000084 0.000000102 23 6 0.000001259 0.000000223 0.000000376 24 6 0.000000939 0.000000233 0.000000251 25 6 0.000001170 0.000000322 0.000000269 26 6 0.000001711 0.000000402 0.000000406 27 6 0.000001898 0.000000396 0.000000472 28 6 0.000001576 0.000000417 0.000000273 29 6 0.000001040 0.000000418 0.000000101 30 6 0.000000852 0.000000252 0.000000095 31 6 0.000001715 0.000000582 0.000000523 32 1 -0.000001786 0.000000029 -0.000000875 33 1 -0.000000176 0.000000284 -0.000000346 34 1 -0.000000609 -0.000000783 0.000000439 35 1 -0.000002058 -0.000001435 0.000000335 36 1 -0.000000465 0.000000104 -0.000000287 37 1 0.000001657 0.000000250 0.000000549 38 1 0.000001963 0.000000415 0.000000568 39 1 0.000002300 0.000000532 0.000000627 40 1 0.000000768 0.000000365 0.000000056 41 1 0.000000429 0.000000232 -0.000000001 42 1 -0.000000798 0.000000462 -0.000000803 43 1 -0.000000170 0.000000629 -0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002300 RMS 0.000000814 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 0.000000022 Search for a local minimum. Step number 201 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.00D-11 DEPred=-1.45D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-8.75189105D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002813 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 3.34480 0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 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2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00004 -0.00004 -3.08792 D80 0.05419 -0.00000 0.00000 -0.00004 -0.00004 0.05415 D81 0.06449 -0.00000 0.00000 -0.00004 -0.00004 0.06445 D82 -3.07663 -0.00000 0.00000 -0.00004 -0.00004 -3.07667 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.106029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198795 5.352530 7.722980 2 9 0 -0.353031 7.413143 1.487272 3 9 0 2.966459 10.152437 4.811428 4 8 0 2.742710 5.923939 5.048037 5 1 0 1.796884 5.734398 4.989640 6 7 0 5.148899 6.094990 1.614899 7 7 0 4.904314 8.154317 2.517139 8 7 0 4.749823 7.200367 3.460380 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115171 9.158099 15.936213 11 6 0 5.141982 7.441119 1.432334 12 6 0 4.893856 5.982668 2.904669 13 6 0 4.426368 7.547111 4.820144 14 6 0 2.929935 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391218 3.246316 17 6 0 0.432546 8.101820 2.334567 18 6 0 0.407846 9.498252 2.323082 19 6 0 1.253117 10.183136 3.174635 20 6 0 2.054948 9.486342 4.035993 21 6 0 2.579158 7.838788 6.473704 22 6 0 2.214460 7.117884 7.595911 23 6 0 1.759250 5.500522 9.343260 24 6 0 1.640893 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067497 26 6 0 1.061451 6.428830 12.130118 27 6 0 0.705921 6.897849 13.384413 28 6 0 0.550895 8.274391 13.592686 29 6 0 0.755686 9.173225 12.537148 30 6 0 1.110462 8.693792 11.287476 31 6 0 0.183570 8.762089 14.885452 32 1 0 5.323320 7.910860 0.474995 33 1 0 4.805664 5.068018 3.472747 34 1 0 1.178598 6.308523 3.205834 35 1 0 -0.319283 9.997017 1.682673 36 1 0 2.596138 8.916409 6.601154 37 1 0 1.599222 4.618042 9.947930 38 1 0 1.181476 5.359938 11.990835 39 1 0 0.549052 6.204887 14.203615 40 1 0 0.635321 10.238402 12.701910 41 1 0 1.270411 9.380675 10.464063 42 1 0 4.681294 8.595168 4.962318 43 1 0 5.015483 6.929224 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045708 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788997 4.439245 4.573700 0.966396 0.000000 6 N 6.823710 5.659068 5.607470 4.195884 4.770210 7 N 6.501587 5.408294 3.607150 4.006565 4.650311 8 N 5.300190 5.475176 3.704110 2.859796 3.634219 9 N 2.600468 7.604845 4.749090 4.200895 4.252279 10 N 9.343126 14.555870 11.586457 11.712372 11.627775 11 C 7.252364 5.495359 4.847930 4.596918 5.172717 12 C 5.556667 5.620062 4.973687 3.037253 3.741654 13 C 4.266700 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522417 3.618354 2.364492 2.464193 2.521482 16 C 5.019717 2.345564 3.633169 2.789979 2.478388 17 C 6.301844 1.345108 4.093970 4.176475 3.809924 18 C 7.039419 2.371748 3.628544 5.064848 4.817318 19 C 6.701978 3.619360 2.369721 4.885620 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800294 2.875089 2.392890 2.691256 22 C 1.769991 6.632846 4.186568 2.862903 2.980109 23 C 1.685351 8.356817 6.605692 4.426671 4.360060 24 C 2.559463 8.495986 6.070922 4.893696 4.867577 25 C 3.989952 9.716609 7.075312 6.352774 6.303237 26 C 4.677054 10.781456 8.429562 7.296397 7.211763 27 C 6.055453 11.955286 9.444492 8.636676 8.544942 28 C 6.760643 12.169629 9.299059 9.129059 9.056294 29 C 6.313200 11.243971 8.095252 8.401958 8.359097 30 C 5.005410 9.991289 6.892863 7.019040 6.992276 31 C 8.184573 13.476602 10.543410 10.553626 10.473624 32 H 8.297047 5.787347 5.420711 5.614278 6.128193 33 H 4.994115 6.004486 5.570104 2.733115 3.434790 34 H 4.728566 2.553336 4.533217 2.447052 1.973287 35 H 8.024792 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121766 7.673495 5.198258 5.086252 38 H 4.387435 10.811808 8.814653 7.138487 7.038159 39 H 6.741423 12.805428 10.470920 9.418899 9.309983 40 H 7.148843 11.607197 8.228080 9.035345 9.006353 41 H 4.959978 9.332176 5.951846 6.591663 6.598622 42 H 4.929377 6.230373 2.321317 3.301655 4.062582 43 H 3.917993 6.721338 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562555 14.362255 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522507 12 C 1.319534 2.205980 1.346236 6.796213 14.317642 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304213 2.948239 4.633135 12.044124 16 C 4.466332 3.853281 3.562978 5.554142 12.879474 17 C 5.175836 4.475802 4.551808 6.587118 13.653589 18 C 5.878885 4.697025 5.042468 6.827810 13.627421 19 C 5.858568 4.228433 4.604944 6.124822 12.875589 20 C 5.189942 3.492864 3.580414 5.033286 12.100926 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851545 1.340486 8.896646 23 C 8.459945 7.970570 6.814784 2.304412 7.769064 24 C 8.869264 8.021128 7.003906 1.338563 6.855551 25 C 10.291822 9.329590 8.367550 2.436251 5.384959 26 C 11.286652 10.495441 9.453239 3.715341 4.829049 27 C 12.605796 11.717631 10.720592 4.856419 3.506366 28 C 13.013793 11.901026 11.020352 5.057156 2.591660 29 C 12.168458 10.892652 10.111034 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829961 31 C 14.417888 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585639 14.010045 34 H 4.282518 4.214525 3.689693 5.763100 13.109405 35 H 6.717992 5.601593 6.056181 7.743453 14.279666 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177199 8.868232 7.660483 3.341391 7.707840 38 H 11.132870 10.555520 9.428094 4.074917 5.627906 39 H 13.403224 12.623086 11.578193 5.820034 3.487771 40 H 12.667362 11.238207 10.562418 4.851949 3.491562 41 H 10.205199 8.823991 8.118598 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783290 11.989552 43 H 3.978243 3.228777 2.077004 4.574830 11.838747 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341061 3.969520 3.594575 2.565990 1.398191 17 C 4.840387 4.971832 4.736708 3.836324 2.398410 18 C 5.238060 5.729037 5.117693 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575144 2.567058 3.605098 23 C 8.819951 7.177302 5.635656 4.726993 5.827990 24 C 9.022449 7.606586 5.685381 4.788729 5.745943 25 C 10.386096 9.031826 7.004759 6.157928 7.020537 26 C 11.494262 9.999765 8.124589 7.291091 8.226951 27 C 12.760328 11.322605 9.360020 8.550769 9.422803 28 C 13.024846 11.762101 9.617990 8.834738 9.577028 29 C 12.064687 10.958502 8.698868 7.932125 8.569135 30 C 10.721295 9.588311 7.357750 6.558975 7.239125 31 C 14.398514 13.170085 10.990356 10.229285 10.930828 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164562 34 H 4.487370 3.741661 3.832507 2.795766 2.180895 35 H 6.034956 6.692166 6.194106 5.448940 3.885063 36 H 5.947647 5.248843 2.897708 2.194042 2.665967 37 H 9.645533 7.894577 6.547244 5.672514 6.789782 38 H 11.467296 9.835039 8.168958 7.337275 8.364275 39 H 13.628239 12.107554 10.241322 9.438125 10.353610 40 H 12.455447 11.499232 9.150810 8.426980 8.943109 41 H 10.016141 9.045454 6.721298 5.948170 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969516 4.258898 2.988589 22 C 4.475048 5.641373 6.060753 5.465128 4.278790 23 C 6.407964 7.592672 8.190912 7.761119 6.643890 24 C 6.518111 7.594712 7.960614 7.363556 6.287373 25 C 7.821817 8.807567 9.052831 8.396671 7.400247 26 C 8.936828 9.957271 10.296918 9.712478 8.709206 27 C 10.162036 11.118605 11.366793 10.739278 9.793524 28 C 10.404165 11.260064 11.336767 10.614717 9.749943 29 C 9.470539 10.263770 10.225154 9.429952 8.605565 30 C 8.146453 8.998032 9.027801 8.249647 7.355555 31 C 11.763446 12.570706 12.585920 11.845106 11.033465 32 H 4.996514 5.235851 5.486084 5.386821 5.083808 33 H 4.296608 5.442754 6.347401 6.234893 5.235004 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840358 3.892215 2.682865 37 H 7.263800 8.453469 9.130944 8.773117 7.671964 38 H 8.977361 10.065900 10.544648 10.049565 9.003870 39 H 11.040446 12.020242 12.329365 11.745661 10.789633 40 H 9.890996 10.587158 10.407673 9.547445 8.813572 41 H 7.487256 8.272013 8.187394 7.333485 6.476631 42 H 4.065054 5.019993 5.103282 4.179695 2.924031 43 H 4.457964 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856898 10.014254 11.358261 33 H 4.651907 5.283632 6.628017 7.230458 8.675850 34 H 3.870693 4.582669 6.217558 6.558841 7.926750 35 H 6.001074 7.048094 9.122683 8.858983 9.887592 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624226 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899160 6.108013 5.916502 7.110858 43 H 2.776043 3.502014 5.234161 5.407120 6.721371 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498073 13.747714 13.963596 12.959644 11.630601 33 H 9.530005 10.881052 11.436654 10.743296 9.373939 34 H 8.925864 10.206577 10.589871 9.770302 8.426571 35 H 11.125983 12.148522 12.065366 10.938638 9.797694 36 H 6.254019 7.325306 7.312778 6.220067 4.921219 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874470 3.395564 2.146080 1.084159 42 H 8.317069 9.466582 9.573210 8.551175 7.264171 43 H 7.733783 8.983286 9.337812 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855339 4.163681 0.000000 34 H 11.975957 5.215715 3.842616 0.000000 35 H 13.269939 6.135918 7.332426 4.262470 0.000000 36 H 8.629825 6.780743 5.429461 4.509844 5.818836 37 H 6.599721 10.698040 7.239595 6.963513 10.046318 38 H 4.577036 12.501066 9.261630 8.836067 11.402324 39 H 2.671658 14.634854 11.600118 11.016272 13.111378 40 H 2.674216 13.300084 11.371108 10.291481 11.063143 41 H 4.594840 10.879701 8.942903 7.882160 8.945379 42 H 10.896145 4.584380 3.830807 4.536834 6.142232 43 H 10.712069 5.131587 2.761813 4.514552 7.243025 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610478 2.213229 0.000000 39 H 8.327083 4.661737 2.451590 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110372 4.801790 4.301775 4.958853 2.479314 42 H 2.671489 7.083292 8.492085 10.401463 8.886586 43 H 3.318041 6.064250 7.698185 9.807384 9.053696 41 42 43 41 H 0.000000 42 H 6.520762 0.000000 43 H 6.682310 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663077945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000037 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2317 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3030 2923. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000896 0.000000105 0.000000265 2 9 -0.000001385 -0.000001456 0.000000708 3 9 -0.000001298 -0.000000064 -0.000000593 4 8 -0.000000016 -0.000000117 0.000000054 5 1 0.000000019 -0.000000372 0.000000355 6 7 -0.000000864 0.000000152 -0.000000542 7 7 -0.000001344 0.000000159 -0.000000808 8 7 -0.000000757 0.000000285 -0.000000513 9 7 0.000000445 0.000000174 0.000000056 10 7 0.000001920 0.000000583 0.000000397 11 6 -0.000001431 0.000000083 -0.000000815 12 6 -0.000000685 0.000000247 -0.000000585 13 6 -0.000000481 0.000000400 -0.000000592 14 6 -0.000000344 -0.000000067 -0.000000153 15 6 -0.000000880 -0.000000307 -0.000000040 16 6 -0.000000940 -0.000000839 0.000000272 17 6 -0.000001360 -0.000001150 0.000000336 18 6 -0.000001723 -0.000001063 0.000000201 19 6 -0.000001686 -0.000000879 -0.000000081 20 6 -0.000001358 -0.000000361 -0.000000217 21 6 -0.000000208 0.000000082 -0.000000093 22 6 0.000000321 0.000000149 -0.000000011 23 6 0.000001203 0.000000211 0.000000453 24 6 0.000000977 0.000000215 0.000000222 25 6 0.000001170 0.000000292 0.000000292 26 6 0.000001697 0.000000405 0.000000491 27 6 0.000001911 0.000000483 0.000000466 28 6 0.000001552 0.000000477 0.000000357 29 6 0.000001019 0.000000331 0.000000165 30 6 0.000000813 0.000000336 0.000000163 31 6 0.000001780 0.000000484 0.000000267 32 1 -0.000001782 0.000000027 -0.000000870 33 1 -0.000000181 0.000000296 -0.000000355 34 1 -0.000000592 -0.000000800 0.000000428 35 1 -0.000002071 -0.000001430 0.000000320 36 1 -0.000000460 0.000000072 -0.000000305 37 1 0.000001647 0.000000254 0.000000563 38 1 0.000001993 0.000000409 0.000000560 39 1 0.000002326 0.000000535 0.000000613 40 1 0.000000751 0.000000347 0.000000035 41 1 0.000000409 0.000000228 -0.000000017 42 1 -0.000000805 0.000000459 -0.000000789 43 1 -0.000000197 0.000000624 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000022 Search for a local minimum. Step number 202 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.50D-11 DEPred=-6.11D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-8.27630095D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002434 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08220 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 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0.00004 0.06449 D82 -3.07667 0.00000 0.00000 0.00003 0.00003 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-4.760835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353021 7.413162 1.487255 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742693 5.923940 5.048034 5 1 0 1.796867 5.734405 4.989639 6 7 0 5.148899 6.094979 1.614906 7 7 0 4.904318 8.154306 2.517144 8 7 0 4.749820 7.200358 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115163 9.158093 15.936219 11 6 0 5.141987 7.441107 1.432340 12 6 0 4.893849 5.982658 2.904675 13 6 0 4.426361 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021644 8.094499 4.130969 16 6 0 1.198407 7.391229 3.246306 17 6 0 0.432555 8.101835 2.334554 18 6 0 0.407862 9.498267 2.323069 19 6 0 1.253132 10.183146 3.174628 20 6 0 2.054954 9.486348 4.035991 21 6 0 2.579149 7.838789 6.473703 22 6 0 2.214451 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061494 6.428831 12.130129 27 6 0 0.705965 6.897849 13.384425 28 6 0 0.550900 8.274388 13.592690 29 6 0 0.755648 9.173220 12.537142 30 6 0 1.110423 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323330 7.910847 0.475002 33 1 0 4.805651 5.068008 3.472753 34 1 0 1.178595 6.308533 3.205823 35 1 0 -0.319260 9.997036 1.682656 36 1 0 2.596130 8.916410 6.601153 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181553 5.359942 11.990854 39 1 0 0.549130 6.204889 14.203635 40 1 0 0.635252 10.238395 12.701898 41 1 0 1.270340 9.380670 10.464049 42 1 0 4.681293 8.595159 4.962324 43 1 0 5.015471 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045720 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659066 5.607474 4.195884 4.770215 7 N 6.501582 5.408288 3.607154 4.006564 4.650312 8 N 5.300184 5.475173 3.704114 2.859795 3.634222 9 N 2.600468 7.604856 4.749090 4.200896 4.252277 10 N 9.343125 14.555889 11.586460 11.712372 11.627774 11 C 7.252360 5.495354 4.847935 4.596917 5.172720 12 C 5.556661 5.620060 4.973691 3.037253 3.741658 13 C 4.266693 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521485 16 C 5.019726 2.345564 3.633169 2.789978 2.478392 17 C 6.301854 1.345108 4.093970 4.176474 3.809928 18 C 7.039429 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392891 2.691254 22 C 1.769992 6.632855 4.186568 2.862903 2.980108 23 C 1.685351 8.356833 6.605692 4.426671 4.360061 24 C 2.559463 8.496002 6.070923 4.893696 4.867577 25 C 3.989952 9.716626 7.075312 6.352774 6.303236 26 C 4.677054 10.781490 8.429561 7.296398 7.211769 27 C 6.055452 11.955319 9.444492 8.636676 8.544947 28 C 6.760643 12.169648 9.299061 9.129059 9.056293 29 C 6.313199 11.243974 8.095257 8.401958 8.359090 30 C 5.005410 9.991289 6.892867 7.019039 6.992269 31 C 8.184572 13.476621 10.543412 10.553626 10.473622 32 H 8.297043 5.787341 5.420716 5.614277 6.128196 33 H 4.994108 6.004486 5.570107 2.733116 3.434794 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024804 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121783 7.673495 5.198259 5.086254 38 H 4.387434 10.811855 8.814649 7.138487 7.038171 39 H 6.741423 12.805472 10.470918 9.418900 9.309991 40 H 7.148842 11.607189 8.228086 9.035345 9.006343 41 H 4.959978 9.332160 5.951852 6.591663 6.598609 42 H 4.929371 6.230372 2.321319 3.301655 4.062582 43 H 3.917982 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466331 3.853276 3.562976 5.554150 12.879486 17 C 5.175834 4.475797 4.551806 6.587128 13.653606 18 C 5.878885 4.697021 5.042467 6.827821 13.627440 19 C 5.858569 4.228431 4.604944 6.124830 12.875604 20 C 5.189944 3.492864 3.580415 5.033290 12.100934 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286640 10.495430 9.453225 3.715341 4.829049 27 C 12.605786 11.717621 10.720580 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799146 9.570960 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437216 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282515 4.214519 3.689689 5.763107 13.109416 35 H 6.717990 5.601588 6.056178 7.743465 14.279689 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660477 3.341391 7.707837 38 H 11.132852 10.555502 9.428073 4.074915 5.627906 39 H 13.403210 12.623072 11.578176 5.820033 3.487771 40 H 12.667371 11.238218 10.562428 4.851950 3.491562 41 H 10.205210 8.824004 8.118611 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726993 5.827996 24 C 9.022446 7.606581 5.685375 4.788728 5.745949 25 C 10.386093 9.031821 7.004754 6.157928 7.020544 26 C 11.494252 9.999751 8.124574 7.291089 8.226962 27 C 12.760320 11.322593 9.360007 8.550768 9.422814 28 C 13.024844 11.762096 9.617985 8.834738 9.577035 29 C 12.064692 10.958504 8.698873 7.932127 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239127 31 C 14.398513 13.170080 10.990352 10.229286 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894570 6.547237 5.672515 6.789788 38 H 11.467280 9.835017 8.168934 7.337272 8.364289 39 H 13.628226 12.107538 10.241303 9.438123 10.353623 40 H 12.455457 11.499240 9.150822 8.426983 8.943108 41 H 10.016153 9.045465 6.721313 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475055 5.641381 6.060761 5.465134 4.278794 23 C 6.407976 7.592687 8.190926 7.761129 6.643896 24 C 6.518121 7.594726 7.960628 7.363566 6.287378 25 C 7.821828 8.807582 9.052847 8.396683 7.400253 26 C 8.936849 9.957299 10.296946 9.712498 8.709217 27 C 10.162056 11.118633 11.366822 10.739298 9.793535 28 C 10.404177 11.260080 11.336785 10.614731 9.749950 29 C 9.470541 10.263774 10.225160 9.429958 8.605569 30 C 8.146453 8.998033 9.027804 8.249651 7.355557 31 C 11.763458 12.570723 12.585938 11.845120 11.033473 32 H 4.996511 5.235847 5.486080 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263812 8.453484 9.130959 8.773127 7.671970 38 H 8.977390 10.065938 10.544685 10.049590 9.003883 39 H 11.040472 12.020278 12.329401 11.745686 10.789646 40 H 9.890992 10.587152 10.407669 9.547445 8.813574 41 H 7.487246 8.272000 8.187383 7.333479 6.476629 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230451 8.675843 34 H 3.870694 4.582675 6.217569 6.558851 7.926760 35 H 6.001078 7.048104 9.122700 8.859000 9.887611 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110853 43 H 2.776042 3.502008 5.234148 5.407109 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498064 13.747706 13.963595 12.959649 11.630607 33 H 9.529991 10.881038 11.436648 10.743297 9.373942 34 H 8.925885 10.206596 10.589881 9.770303 8.426570 35 H 11.126017 12.148557 12.065388 10.938645 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317052 9.466567 9.573206 8.551182 7.264179 43 H 7.733758 8.983264 9.337803 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975968 5.215710 3.842615 0.000000 35 H 13.269962 6.135913 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698036 7.239587 6.963525 10.046336 38 H 4.577036 12.501051 9.261607 8.836096 11.402369 39 H 2.671658 14.634843 11.600099 11.016298 13.111422 40 H 2.674216 13.300095 11.371114 10.291475 11.063139 41 H 4.594840 10.879713 8.942913 7.882149 8.945367 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712060 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110379 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492058 10.401442 8.886601 43 H 3.318042 6.064239 7.698148 9.807354 9.053710 41 42 43 41 H 0.000000 42 H 6.520782 0.000000 43 H 6.682330 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660522726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000032 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2938 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1735 548. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000000825 0.000000137 0.000000313 2 9 -0.000001364 -0.000001475 0.000000668 3 9 -0.000001289 -0.000000060 -0.000000537 4 8 -0.000000008 -0.000000062 0.000000093 5 1 0.000000043 -0.000000363 0.000000346 6 7 -0.000001058 0.000000137 -0.000000601 7 7 -0.000001290 0.000000239 -0.000000804 8 7 -0.000000835 0.000000257 -0.000000718 9 7 0.000000447 0.000000190 0.000000044 10 7 0.000001918 0.000000579 0.000000387 11 6 -0.000001362 0.000000110 -0.000000714 12 6 -0.000000492 0.000000214 -0.000000450 13 6 -0.000000595 0.000000345 -0.000000580 14 6 -0.000000426 0.000000004 -0.000000175 15 6 -0.000000864 -0.000000491 -0.000000015 16 6 -0.000000878 -0.000000755 0.000000286 17 6 -0.000001354 -0.000001091 0.000000409 18 6 -0.000001761 -0.000001131 0.000000227 19 6 -0.000001763 -0.000000786 -0.000000141 20 6 -0.000001269 -0.000000420 -0.000000266 21 6 -0.000000165 0.000000041 -0.000000184 22 6 0.000000315 0.000000070 0.000000099 23 6 0.000001276 0.000000214 0.000000343 24 6 0.000000931 0.000000241 0.000000265 25 6 0.000001170 0.000000332 0.000000262 26 6 0.000001712 0.000000386 0.000000416 27 6 0.000001886 0.000000471 0.000000502 28 6 0.000001561 0.000000429 0.000000322 29 6 0.000001023 0.000000388 0.000000164 30 6 0.000000851 0.000000262 0.000000097 31 6 0.000001758 0.000000531 0.000000384 32 1 -0.000001788 0.000000033 -0.000000872 33 1 -0.000000176 0.000000290 -0.000000341 34 1 -0.000000616 -0.000000784 0.000000441 35 1 -0.000002063 -0.000001439 0.000000327 36 1 -0.000000466 0.000000096 -0.000000289 37 1 0.000001659 0.000000246 0.000000550 38 1 0.000001970 0.000000412 0.000000566 39 1 0.000002313 0.000000533 0.000000610 40 1 0.000000765 0.000000350 0.000000040 41 1 0.000000423 0.000000231 -0.000000008 42 1 -0.000000799 0.000000459 -0.000000810 43 1 -0.000000163 0.000000630 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000015 Search for a local minimum. Step number 203 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.55D-11 DEPred=-4.76D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.68279296D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001439 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05416 D81 0.06449 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.753305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198791 5.352530 7.722979 2 9 0 -0.353026 7.413151 1.487265 3 9 0 2.966461 10.152437 4.811430 4 8 0 2.742703 5.923939 5.048036 5 1 0 1.796877 5.734401 4.989639 6 7 0 5.148899 6.094986 1.614902 7 7 0 4.904316 8.154313 2.517141 8 7 0 4.749822 7.200364 3.460382 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115168 9.158096 15.936216 11 6 0 5.141984 7.441114 1.432336 12 6 0 4.893853 5.982664 2.904671 13 6 0 4.426365 7.547108 4.820145 14 6 0 2.929931 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246311 17 6 0 0.432550 8.101826 2.334561 18 6 0 0.407853 9.498258 2.323076 19 6 0 1.253123 10.183139 3.174632 20 6 0 2.054951 9.486344 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759248 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061469 6.428830 12.130123 27 6 0 0.705939 6.897849 13.384418 28 6 0 0.550897 8.274389 13.592688 29 6 0 0.755671 9.173223 12.537145 30 6 0 1.110447 8.693791 11.287473 31 6 0 0.183572 8.762087 14.885454 32 1 0 5.323324 7.910855 0.474998 33 1 0 4.805658 5.068014 3.472750 34 1 0 1.178597 6.308527 3.205829 35 1 0 -0.319273 9.997024 1.682666 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181507 5.359939 11.990843 39 1 0 0.549084 6.204888 14.203623 40 1 0 0.635293 10.238399 12.701905 41 1 0 1.270382 9.380673 10.464057 42 1 0 4.681293 8.595165 4.962320 43 1 0 5.015478 6.929220 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045713 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607471 4.195884 4.770212 7 N 6.501585 5.408291 3.607152 4.006565 4.650311 8 N 5.300187 5.475174 3.704112 2.859796 3.634220 9 N 2.600468 7.604850 4.749090 4.200895 4.252278 10 N 9.343125 14.555878 11.586458 11.712372 11.627775 11 C 7.252362 5.495357 4.847932 4.596918 5.172718 12 C 5.556664 5.620060 4.973689 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019720 2.345564 3.633169 2.789979 2.478390 17 C 6.301848 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875089 2.392890 2.691255 22 C 1.769991 6.632850 4.186568 2.862903 2.980109 23 C 1.685351 8.356824 6.605692 4.426671 4.360060 24 C 2.559463 8.495993 6.070922 4.893696 4.867577 25 C 3.989952 9.716616 7.075312 6.352774 6.303237 26 C 4.677054 10.781470 8.429562 7.296398 7.211766 27 C 6.055453 11.955300 9.444492 8.636676 8.544944 28 C 6.760643 12.169638 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892864 7.019039 6.992273 31 C 8.184573 13.476611 10.543411 10.553626 10.473623 32 H 8.297046 5.787344 5.420713 5.614278 6.128194 33 H 4.994112 6.004485 5.570105 2.733115 3.434791 34 H 4.728570 2.553336 4.533217 2.447051 1.973289 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121773 7.673495 5.198258 5.086253 38 H 4.387434 10.811828 8.814651 7.138487 7.038164 39 H 6.741423 12.805447 10.470919 9.418900 9.309986 40 H 7.148842 11.607195 8.228083 9.035345 9.006349 41 H 4.959978 9.332170 5.951849 6.591663 6.598617 42 H 4.929375 6.230372 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633137 12.044127 16 C 4.466331 3.853279 3.562977 5.554146 12.879479 17 C 5.175835 4.475800 4.551807 6.587122 13.653597 18 C 5.878885 4.697024 5.042467 6.827814 13.627429 19 C 5.858568 4.228432 4.604944 6.124825 12.875595 20 C 5.189942 3.492864 3.580414 5.033288 12.100929 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459943 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367548 2.436251 5.384959 26 C 11.286647 10.495436 9.453233 3.715341 4.829049 27 C 12.605792 11.717627 10.720587 4.856419 3.506366 28 C 13.013792 11.901026 11.020350 5.057156 2.591660 29 C 12.168459 10.892654 10.111036 4.213453 3.508884 30 C 10.799144 9.570956 8.760064 2.828937 4.829961 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010043 34 H 4.282516 4.214522 3.689691 5.763103 13.109409 35 H 6.717991 5.601591 6.056180 7.743458 14.279676 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660481 3.341391 7.707839 38 H 11.132863 10.555513 9.428085 4.074916 5.627906 39 H 13.403218 12.623080 11.578186 5.820033 3.487771 40 H 12.667366 11.238212 10.562422 4.851949 3.491562 41 H 10.205203 8.823996 8.118603 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574827 11.838744 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819950 7.177300 5.635654 4.726993 5.827992 24 C 9.022448 7.606584 5.685379 4.788728 5.745946 25 C 10.386095 9.031824 7.004757 6.157928 7.020540 26 C 11.494258 9.999759 8.124582 7.291090 8.226955 27 C 12.760325 11.322600 9.360015 8.550769 9.422808 28 C 13.024845 11.762099 9.617988 8.834738 9.577031 29 C 12.064689 10.958502 8.698870 7.932125 8.569136 30 C 10.721297 9.588312 7.357752 6.558976 7.239126 31 C 14.398513 13.170083 10.990355 10.229285 10.930831 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487368 3.741659 3.832505 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547241 5.672514 6.789785 38 H 11.467289 9.835030 8.168948 7.337274 8.364281 39 H 13.628233 12.107547 10.241314 9.438124 10.353615 40 H 12.455451 11.499235 9.150815 8.426981 8.943109 41 H 10.016145 9.045458 6.721304 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641376 6.060757 5.465131 4.278792 23 C 6.407969 7.592678 8.190918 7.761123 6.643892 24 C 6.518115 7.594718 7.960620 7.363560 6.287375 25 C 7.821822 8.807574 9.052838 8.396676 7.400250 26 C 8.936837 9.957283 10.296930 9.712486 8.709211 27 C 10.162044 11.118617 11.366805 10.739287 9.793529 28 C 10.404170 11.260071 11.336775 10.614723 9.749946 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763452 12.570713 12.585928 11.845112 11.033468 32 H 4.996513 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442754 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263805 8.453475 9.130950 8.773121 7.671966 38 H 8.977373 10.065915 10.544664 10.049575 9.003875 39 H 11.040457 12.020257 12.329380 11.745672 10.789639 40 H 9.890994 10.587156 10.407672 9.547445 8.813573 41 H 7.487252 8.272008 8.187390 7.333483 6.476630 42 H 4.065054 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856896 10.014253 11.358260 33 H 4.651907 5.283630 6.628014 7.230455 8.675847 34 H 3.870693 4.582671 6.217562 6.558845 7.926754 35 H 6.001076 7.048098 9.122690 8.858990 9.887600 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916500 7.110856 43 H 2.776043 3.502012 5.234156 5.407115 6.721367 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498069 13.747711 13.963596 12.959646 11.630604 33 H 9.529999 10.881046 11.436651 10.743296 9.373940 34 H 8.925873 10.206585 10.589875 9.770303 8.426571 35 H 11.125997 12.148537 12.065376 10.938641 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317062 9.466575 9.573208 8.551178 7.264174 43 H 7.733772 8.983277 9.337808 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975962 5.215713 3.842615 0.000000 35 H 13.269948 6.135916 7.332426 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239592 6.963518 10.046325 38 H 4.577036 12.501060 9.261620 8.836079 11.402342 39 H 2.671658 14.634850 11.600110 11.016283 13.111396 40 H 2.674216 13.300089 11.371110 10.291479 11.063142 41 H 4.594840 10.879706 8.942907 7.882156 8.945375 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712065 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213230 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543067 6.332610 4.960174 4.304857 0.000000 41 H 4.110375 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083290 8.492074 10.401454 8.886592 43 H 3.318041 6.064246 7.698170 9.807372 9.053702 41 42 43 41 H 0.000000 42 H 6.520770 0.000000 43 H 6.682318 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662133303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000019 -0.000011 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2685 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2452 2227. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000877 0.000000117 0.000000294 2 9 -0.000001383 -0.000001463 0.000000694 3 9 -0.000001280 -0.000000046 -0.000000568 4 8 -0.000000013 -0.000000097 0.000000067 5 1 0.000000023 -0.000000372 0.000000352 6 7 -0.000000898 0.000000129 -0.000000577 7 7 -0.000001337 0.000000147 -0.000000783 8 7 -0.000000770 0.000000284 -0.000000576 9 7 0.000000440 0.000000157 0.000000063 10 7 0.000001922 0.000000578 0.000000385 11 6 -0.000001419 0.000000113 -0.000000795 12 6 -0.000000655 0.000000265 -0.000000514 13 6 -0.000000496 0.000000378 -0.000000594 14 6 -0.000000366 -0.000000043 -0.000000160 15 6 -0.000000884 -0.000000386 -0.000000041 16 6 -0.000000922 -0.000000786 0.000000274 17 6 -0.000001342 -0.000001150 0.000000381 18 6 -0.000001759 -0.000001150 0.000000175 19 6 -0.000001703 -0.000000730 -0.000000096 20 6 -0.000001330 -0.000000448 -0.000000213 21 6 -0.000000201 0.000000073 -0.000000110 22 6 0.000000319 0.000000128 0.000000018 23 6 0.000001220 0.000000217 0.000000413 24 6 0.000000973 0.000000236 0.000000216 25 6 0.000001173 0.000000295 0.000000278 26 6 0.000001704 0.000000399 0.000000475 27 6 0.000001911 0.000000476 0.000000465 28 6 0.000001557 0.000000462 0.000000340 29 6 0.000001020 0.000000341 0.000000157 30 6 0.000000819 0.000000323 0.000000146 31 6 0.000001765 0.000000507 0.000000326 32 1 -0.000001781 0.000000029 -0.000000881 33 1 -0.000000179 0.000000292 -0.000000356 34 1 -0.000000599 -0.000000791 0.000000430 35 1 -0.000002074 -0.000001422 0.000000318 36 1 -0.000000461 0.000000070 -0.000000300 37 1 0.000001652 0.000000259 0.000000557 38 1 0.000001984 0.000000412 0.000000560 39 1 0.000002320 0.000000532 0.000000613 40 1 0.000000757 0.000000350 0.000000036 41 1 0.000000415 0.000000226 -0.000000012 42 1 -0.000000804 0.000000456 -0.000000793 43 1 -0.000000192 0.000000630 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000011 Search for a local minimum. Step number 204 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.73D-11 DEPred=-1.75D-12 R=-1.56D+01 Trust test=-1.56D+01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.09932950D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001204 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 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0.00002 0.06448 D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.179521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413160 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796869 5.734404 4.989639 6 7 0 5.148898 6.094980 1.614905 7 7 0 4.904318 8.154308 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101833 2.334555 18 6 0 0.407861 9.498265 2.323071 19 6 0 1.253130 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061490 6.428831 12.130128 27 6 0 0.705961 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755652 9.173221 12.537142 30 6 0 1.110427 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475002 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997034 1.682658 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181545 5.359942 11.990852 39 1 0 0.549123 6.204889 14.203633 40 1 0 0.635259 10.238395 12.701899 41 1 0 1.270347 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501582 5.408289 3.607154 4.006565 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555887 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596917 5.172720 12 C 5.556662 5.620060 4.973690 3.037253 3.741657 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303236 26 C 4.677054 10.781487 8.429561 7.296398 7.211768 27 C 6.055452 11.955316 9.444492 8.636676 8.544946 28 C 6.760643 12.169646 9.299060 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476620 10.543412 10.553626 10.473623 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121781 7.673495 5.198258 5.086254 38 H 4.387434 10.811851 8.814649 7.138487 7.038170 39 H 6.741423 12.805468 10.470918 9.418900 9.309990 40 H 7.148842 11.607190 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934592 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879485 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697021 5.042467 6.827819 13.627438 19 C 5.858569 4.228432 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495431 9.453226 3.715341 4.829049 27 C 12.605787 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763107 13.109415 35 H 6.717990 5.601588 6.056179 7.743464 14.279687 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868228 7.660478 3.341391 7.707837 38 H 11.132854 10.555504 9.428075 4.074916 5.627906 39 H 13.403211 12.623073 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205209 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819947 7.177296 5.635650 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004754 6.157928 7.020543 26 C 11.494253 9.999753 8.124575 7.291090 8.226960 27 C 12.760320 11.322594 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239127 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789788 38 H 11.467281 9.835019 8.168936 7.337272 8.364288 39 H 13.628227 12.107539 10.241305 9.438123 10.353622 40 H 12.455456 11.499239 9.150821 8.426983 8.943108 41 H 10.016151 9.045464 6.721312 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278793 23 C 6.407974 7.592685 8.190924 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287377 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936847 9.957296 10.296943 9.712495 8.709215 27 C 10.162054 11.118630 11.366819 10.739296 9.793534 28 C 10.404176 11.260079 11.336783 10.614729 9.749949 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763457 12.570721 12.585936 11.845119 11.033472 32 H 4.996511 5.235847 5.486081 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453482 9.130957 8.773126 7.671969 38 H 8.977387 10.065934 10.544681 10.049587 9.003881 39 H 11.040469 12.020274 12.329397 11.745683 10.789645 40 H 9.890992 10.587153 10.407670 9.547445 8.813573 41 H 7.487247 8.272001 8.187384 7.333480 6.476629 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926759 35 H 6.001077 7.048103 9.122698 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881040 11.436648 10.743297 9.373941 34 H 8.925883 10.206595 10.589880 9.770303 8.426570 35 H 11.126014 12.148554 12.065386 10.938644 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264178 43 H 7.733761 8.983266 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046333 38 H 4.577036 12.501052 9.261609 8.836093 11.402364 39 H 2.671658 14.634844 11.600101 11.016296 13.111417 40 H 2.674216 13.300094 11.371114 10.291476 11.063139 41 H 4.594840 10.879712 8.942912 7.882150 8.945368 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492060 10.401444 8.886600 43 H 3.318042 6.064240 7.698151 9.807357 9.053709 41 42 43 41 H 0.000000 42 H 6.520781 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661011134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3363 2663. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000839 0.000000136 0.000000315 2 9 -0.000001371 -0.000001472 0.000000674 3 9 -0.000001260 -0.000000029 -0.000000525 4 8 -0.000000011 -0.000000068 0.000000087 5 1 0.000000034 -0.000000374 0.000000346 6 7 -0.000001007 0.000000133 -0.000000607 7 7 -0.000001305 0.000000188 -0.000000790 8 7 -0.000000811 0.000000286 -0.000000686 9 7 0.000000456 0.000000184 0.000000022 10 7 0.000001918 0.000000581 0.000000393 11 6 -0.000001382 0.000000123 -0.000000733 12 6 -0.000000545 0.000000234 -0.000000455 13 6 -0.000000573 0.000000347 -0.000000590 14 6 -0.000000405 0.000000037 -0.000000162 15 6 -0.000000884 -0.000000520 -0.000000036 16 6 -0.000000874 -0.000000735 0.000000302 17 6 -0.000001339 -0.000001102 0.000000414 18 6 -0.000001780 -0.000001180 0.000000196 19 6 -0.000001774 -0.000000681 -0.000000160 20 6 -0.000001285 -0.000000504 -0.000000239 21 6 -0.000000177 0.000000036 -0.000000171 22 6 0.000000313 0.000000097 0.000000078 23 6 0.000001265 0.000000197 0.000000352 24 6 0.000000942 0.000000242 0.000000247 25 6 0.000001168 0.000000331 0.000000271 26 6 0.000001701 0.000000383 0.000000458 27 6 0.000001882 0.000000525 0.000000504 28 6 0.000001551 0.000000446 0.000000362 29 6 0.000001018 0.000000342 0.000000201 30 6 0.000000841 0.000000297 0.000000118 31 6 0.000001783 0.000000493 0.000000284 32 1 -0.000001786 0.000000030 -0.000000874 33 1 -0.000000176 0.000000283 -0.000000345 34 1 -0.000000611 -0.000000779 0.000000437 35 1 -0.000002058 -0.000001431 0.000000332 36 1 -0.000000464 0.000000081 -0.000000290 37 1 0.000001656 0.000000248 0.000000556 38 1 0.000001970 0.000000406 0.000000559 39 1 0.000002313 0.000000534 0.000000597 40 1 0.000000770 0.000000345 0.000000033 41 1 0.000000427 0.000000228 -0.000000012 42 1 -0.000000798 0.000000454 -0.000000805 43 1 -0.000000170 0.000000631 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 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 0.000000017 Search for a local minimum. Step number 205 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -5.91D-12 DEPred=-1.18D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.53003247D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001880 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06448 -0.00000 0.00000 -0.00003 -0.00003 0.06446 D82 -3.07664 -0.00000 0.00000 -0.00003 -0.00003 -3.07666 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.794260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198794 5.352530 7.722980 2 9 0 -0.353029 7.413145 1.487270 3 9 0 2.966460 10.152437 4.811429 4 8 0 2.742707 5.923939 5.048037 5 1 0 1.796882 5.734399 4.989639 6 7 0 5.148899 6.094989 1.614900 7 7 0 4.904315 8.154316 2.517139 8 7 0 4.749823 7.200366 3.460381 9 7 0 1.889752 7.722705 8.747284 10 7 0 -0.115170 9.158098 15.936214 11 6 0 5.141983 7.441117 1.432335 12 6 0 4.893855 5.982667 2.904670 13 6 0 4.426367 7.547110 4.820144 14 6 0 2.929933 7.315455 5.138503 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198406 7.391220 3.246314 17 6 0 0.432547 8.101822 2.334565 18 6 0 0.407848 9.498254 2.323080 19 6 0 1.253119 10.183137 3.174634 20 6 0 2.054949 9.486342 4.035993 21 6 0 2.579157 7.838788 6.473704 22 6 0 2.214459 7.117884 7.595911 23 6 0 1.759250 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061457 6.428830 12.130119 27 6 0 0.705927 6.897849 13.384414 28 6 0 0.550896 8.274390 13.592687 29 6 0 0.755681 9.173224 12.537147 30 6 0 1.110457 8.693792 11.287475 31 6 0 0.183571 8.762088 14.885452 32 1 0 5.323321 7.910859 0.474996 33 1 0 4.805662 5.068016 3.472748 34 1 0 1.178598 6.308524 3.205832 35 1 0 -0.319280 9.997019 1.682670 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599221 4.618042 9.947930 38 1 0 1.181486 5.359938 11.990838 39 1 0 0.549063 6.204888 14.203617 40 1 0 0.635312 10.238401 12.701909 41 1 0 1.270402 9.380674 10.464061 42 1 0 4.681294 8.595167 4.962319 43 1 0 5.015482 6.929222 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823709 5.659067 5.607470 4.195884 4.770211 7 N 6.501586 5.408293 3.607151 4.006565 4.650311 8 N 5.300189 5.475175 3.704111 2.859796 3.634220 9 N 2.600468 7.604847 4.749090 4.200895 4.252279 10 N 9.343125 14.555872 11.586457 11.712372 11.627775 11 C 7.252364 5.495358 4.847931 4.596918 5.172718 12 C 5.556666 5.620061 4.973688 3.037253 3.741655 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618353 2.364492 2.464193 2.521483 16 C 5.019718 2.345564 3.633169 2.789979 2.478389 17 C 6.301845 1.345108 4.093970 4.176475 3.809924 18 C 7.039420 2.371748 3.628544 5.064848 4.817319 19 C 6.701979 3.619360 2.369721 4.885620 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800294 2.875088 2.392890 2.691255 22 C 1.769991 6.632848 4.186568 2.862903 2.980109 23 C 1.685351 8.356819 6.605691 4.426671 4.360060 24 C 2.559463 8.495988 6.070922 4.893696 4.867577 25 C 3.989952 9.716611 7.075311 6.352774 6.303237 26 C 4.677054 10.781461 8.429562 7.296398 7.211764 27 C 6.055453 11.955290 9.444492 8.636676 8.544943 28 C 6.760643 12.169632 9.299059 9.129058 9.056294 29 C 6.313200 11.243972 8.095253 8.401958 8.359096 30 C 5.005410 9.991290 6.892863 7.019040 6.992275 31 C 8.184572 13.476605 10.543410 10.553626 10.473623 32 H 8.297047 5.787346 5.420712 5.614278 6.128193 33 H 4.994115 6.004486 5.570105 2.733115 3.434790 34 H 4.728568 2.553336 4.533217 2.447052 1.973288 35 H 8.024794 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121768 7.673494 5.198258 5.086253 38 H 4.387435 10.811815 8.814652 7.138487 7.038161 39 H 6.741423 12.805434 10.470919 9.418900 9.309984 40 H 7.148842 11.607197 8.228081 9.035345 9.006352 41 H 4.959978 9.332174 5.951847 6.591663 6.598621 42 H 4.929376 6.230373 2.321317 3.301655 4.062582 43 H 3.917991 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796213 14.317641 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387243 2.478173 3.777714 11.369192 15 C 4.484235 3.304213 2.948239 4.633136 12.044125 16 C 4.466332 3.853280 3.562977 5.554143 12.879476 17 C 5.175835 4.475801 4.551808 6.587119 13.653592 18 C 5.878885 4.697024 5.042468 6.827811 13.627424 19 C 5.858569 4.228433 4.604944 6.124823 12.875591 20 C 5.189942 3.492864 3.580414 5.033286 12.100926 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459944 7.970569 6.814783 2.304412 7.769064 24 C 8.869264 8.021128 7.003905 1.338563 6.855551 25 C 10.291821 9.329589 8.367549 2.436251 5.384959 26 C 11.286650 10.495439 9.453237 3.715341 4.829049 27 C 12.605795 11.717629 10.720591 4.856419 3.506366 28 C 13.013793 11.901026 11.020351 5.057156 2.591660 29 C 12.168458 10.892653 10.111035 4.213453 3.508884 30 C 10.799143 9.570955 8.760063 2.828936 4.829960 31 C 14.417887 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585638 14.010044 34 H 4.282517 4.214524 3.689692 5.763101 13.109406 35 H 6.717991 5.601592 6.056180 7.743454 14.279669 36 H 6.272140 4.752646 4.177035 2.555344 9.723834 37 H 9.177199 8.868231 7.660482 3.341391 7.707840 38 H 11.132868 10.555518 9.428091 4.074917 5.627906 39 H 13.403223 12.623084 11.578191 5.820034 3.487771 40 H 12.667363 11.238208 10.562419 4.851949 3.491562 41 H 10.205201 8.823992 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978243 3.228777 2.077004 4.574829 11.838746 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341061 3.969519 3.594575 2.565990 1.398191 17 C 4.840386 4.971831 4.736708 3.836324 2.398409 18 C 5.238060 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575143 2.567058 3.605098 23 C 8.819951 7.177302 5.635655 4.726993 5.827991 24 C 9.022449 7.606585 5.685380 4.788728 5.745944 25 C 10.386096 9.031825 7.004759 6.157928 7.020538 26 C 11.494260 9.999763 8.124587 7.291091 8.226952 27 C 12.760327 11.322604 9.360018 8.550769 9.422805 28 C 13.024845 11.762100 9.617989 8.834738 9.577029 29 C 12.064688 10.958502 8.698868 7.932125 8.569135 30 C 10.721296 9.588312 7.357751 6.558975 7.239126 31 C 14.398514 13.170084 10.990356 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487369 3.741660 3.832506 2.795766 2.180895 35 H 6.034956 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645532 7.894576 6.547243 5.672514 6.789783 38 H 11.467294 9.835036 8.168955 7.337275 8.364277 39 H 13.628237 12.107552 10.241319 9.438124 10.353611 40 H 12.455448 11.499233 9.150812 8.426980 8.943109 41 H 10.016142 9.045456 6.721300 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969516 4.258898 2.988589 22 C 4.475049 5.641374 6.060754 5.465129 4.278791 23 C 6.407966 7.592674 8.190914 7.761121 6.643891 24 C 6.518112 7.594714 7.960616 7.363558 6.287373 25 C 7.821819 8.807569 9.052833 8.396673 7.400248 26 C 8.936831 9.957275 10.296922 9.712481 8.709208 27 C 10.162039 11.118609 11.366797 10.739281 9.793526 28 C 10.404167 11.260066 11.336770 10.614719 9.749944 29 C 9.470540 10.263771 10.225155 9.429953 8.605566 30 C 8.146453 8.998032 9.027801 8.249648 7.355555 31 C 11.763448 12.570708 12.585922 11.845108 11.033466 32 H 4.996514 5.235851 5.486083 5.386821 5.083808 33 H 4.296608 5.442754 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682864 37 H 7.263802 8.453471 9.130946 8.773119 7.671965 38 H 8.977365 10.065905 10.544653 10.049569 9.003872 39 H 11.040449 12.020247 12.329370 11.745665 10.789635 40 H 9.890995 10.587157 10.407673 9.547445 8.813573 41 H 7.487255 8.272011 8.187393 7.333485 6.476630 42 H 4.065054 5.019993 5.103282 4.179695 2.924032 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856898 10.014253 11.358260 33 H 4.651907 5.283631 6.628016 7.230457 8.675849 34 H 3.870693 4.582670 6.217559 6.558842 7.926751 35 H 6.001075 7.048096 9.122686 8.858986 9.887595 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916501 7.110857 43 H 2.776043 3.502013 5.234159 5.407118 6.721369 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498072 13.747713 13.963596 12.959645 11.630602 33 H 9.530004 10.881050 11.436653 10.743296 9.373940 34 H 8.925867 10.206579 10.589872 9.770302 8.426571 35 H 11.125987 12.148527 12.065370 10.938640 9.797695 36 H 6.254019 7.325305 7.312778 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317067 9.466579 9.573209 8.551176 7.264172 43 H 7.733779 8.983283 9.337811 8.524616 7.199305 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855338 4.163681 0.000000 34 H 11.975959 5.215714 3.842616 0.000000 35 H 13.269942 6.135918 7.332426 4.262470 0.000000 36 H 8.629825 6.780743 5.429462 4.509844 5.818836 37 H 6.599721 10.698039 7.239594 6.963515 10.046320 38 H 4.577035 12.501064 9.261627 8.836071 11.402330 39 H 2.671658 14.634853 11.600115 11.016276 13.111384 40 H 2.674216 13.300086 11.371109 10.291480 11.063143 41 H 4.594839 10.879703 8.942905 7.882159 8.945378 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712068 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327083 4.661736 2.451590 0.000000 40 H 6.543066 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083291 8.492081 10.401460 8.886588 43 H 3.318041 6.064249 7.698180 9.807380 9.053698 41 42 43 41 H 0.000000 42 H 6.520765 0.000000 43 H 6.682312 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662862753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000025 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1975 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3292 3190. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 0.000000887 0.000000106 0.000000263 2 9 -0.000001383 -0.000001459 0.000000700 3 9 -0.000001327 -0.000000085 -0.000000611 4 8 -0.000000013 -0.000000126 0.000000057 5 1 0.000000026 -0.000000362 0.000000356 6 7 -0.000000895 0.000000139 -0.000000543 7 7 -0.000001337 0.000000177 -0.000000804 8 7 -0.000000768 0.000000270 -0.000000552 9 7 0.000000438 0.000000168 0.000000076 10 7 0.000001922 0.000000580 0.000000388 11 6 -0.000001421 0.000000098 -0.000000804 12 6 -0.000000658 0.000000241 -0.000000554 13 6 -0.000000489 0.000000392 -0.000000595 14 6 -0.000000359 -0.000000072 -0.000000147 15 6 -0.000000873 -0.000000294 -0.000000040 16 6 -0.000000942 -0.000000830 0.000000265 17 6 -0.000001365 -0.000001158 0.000000345 18 6 -0.000001729 -0.000001076 0.000000199 19 6 -0.000001673 -0.000000874 -0.000000059 20 6 -0.000001322 -0.000000344 -0.000000212 21 6 -0.000000199 0.000000088 -0.000000116 22 6 0.000000319 0.000000127 0.000000013 23 6 0.000001210 0.000000232 0.000000448 24 6 0.000000969 0.000000217 0.000000235 25 6 0.000001174 0.000000287 0.000000274 26 6 0.000001706 0.000000399 0.000000462 27 6 0.000001919 0.000000429 0.000000448 28 6 0.000001557 0.000000473 0.000000337 29 6 0.000001027 0.000000364 0.000000122 30 6 0.000000820 0.000000320 0.000000142 31 6 0.000001751 0.000000524 0.000000374 32 1 -0.000001782 0.000000029 -0.000000874 33 1 -0.000000179 0.000000299 -0.000000358 34 1 -0.000000596 -0.000000804 0.000000428 35 1 -0.000002076 -0.000001426 0.000000316 36 1 -0.000000462 0.000000078 -0.000000301 37 1 0.000001650 0.000000257 0.000000559 38 1 0.000001988 0.000000416 0.000000562 39 1 0.000002321 0.000000528 0.000000624 40 1 0.000000752 0.000000357 0.000000039 41 1 0.000000411 0.000000227 -0.000000013 42 1 -0.000000805 0.000000463 -0.000000791 43 1 -0.000000195 0.000000626 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000018 Search for a local minimum. Step number 206 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 2.36D-11 DEPred=-2.79D-12 R=-8.46D+00 Trust test=-8.46D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-5.17002117D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001878 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08791 0.00000 0.00000 0.00003 0.00003 -3.08789 D80 0.05415 0.00000 0.00000 0.00003 0.00003 0.05418 D81 0.06446 0.00000 0.00000 0.00003 0.00003 0.06448 D82 -3.07666 0.00000 0.00000 0.00003 0.00003 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.854773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722979 2 9 0 -0.353022 7.413160 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796869 5.734404 4.989639 6 7 0 5.148899 6.094980 1.614906 7 7 0 4.904317 8.154307 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547105 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101833 2.334555 18 6 0 0.407861 9.498265 2.323070 19 6 0 1.253130 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061490 6.428831 12.130128 27 6 0 0.705961 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755652 9.173221 12.537142 30 6 0 1.110427 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475002 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997034 1.682658 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599215 4.618043 9.947930 38 1 0 1.181545 5.359942 11.990852 39 1 0 0.549123 6.204889 14.203633 40 1 0 0.635259 10.238395 12.701899 41 1 0 1.270347 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659066 5.607474 4.195884 4.770214 7 N 6.501582 5.408289 3.607153 4.006564 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634222 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555887 11.586460 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596917 5.172720 12 C 5.556661 5.620060 4.973690 3.037253 3.741658 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392891 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303236 26 C 4.677054 10.781487 8.429561 7.296398 7.211768 27 C 6.055452 11.955316 9.444492 8.636676 8.544946 28 C 6.760643 12.169646 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543412 10.553626 10.473622 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994109 6.004486 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973292 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198259 5.086254 38 H 4.387434 10.811851 8.814649 7.138487 7.038170 39 H 6.741423 12.805468 10.470919 9.418900 9.309990 40 H 7.148842 11.607190 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879485 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697021 5.042467 6.827820 13.627438 19 C 5.858569 4.228431 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717622 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763107 13.109414 35 H 6.717990 5.601588 6.056179 7.743464 14.279687 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868228 7.660478 3.341391 7.707837 38 H 11.132854 10.555504 9.428075 4.074916 5.627906 39 H 13.403211 12.623073 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205208 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575141 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726993 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004754 6.157928 7.020543 26 C 11.494253 9.999753 8.124575 7.291090 8.226961 27 C 12.760321 11.322594 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239127 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789788 38 H 11.467281 9.835020 8.168936 7.337272 8.364288 39 H 13.628227 12.107539 10.241305 9.438123 10.353622 40 H 12.455456 11.499239 9.150821 8.426983 8.943108 41 H 10.016151 9.045464 6.721312 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396698 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060761 5.465133 4.278794 23 C 6.407975 7.592685 8.190925 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287378 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936847 9.957296 10.296943 9.712496 8.709216 27 C 10.162054 11.118630 11.366819 10.739296 9.793534 28 C 10.404176 11.260079 11.336783 10.614729 9.749950 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249651 7.355557 31 C 11.763457 12.570721 12.585936 11.845119 11.033472 32 H 4.996511 5.235847 5.486080 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453483 9.130957 8.773126 7.671969 38 H 8.977387 10.065934 10.544682 10.049587 9.003881 39 H 11.040469 12.020274 12.329398 11.745683 10.789645 40 H 9.890992 10.587153 10.407670 9.547445 8.813573 41 H 7.487247 8.272001 8.187384 7.333480 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926759 35 H 6.001077 7.048103 9.122698 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188906 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881040 11.436648 10.743297 9.373941 34 H 8.925883 10.206594 10.589880 9.770303 8.426570 35 H 11.126014 12.148554 12.065386 10.938644 9.797697 36 H 6.254018 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264178 43 H 7.733761 8.983266 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046334 38 H 4.577036 12.501052 9.261609 8.836093 11.402364 39 H 2.671658 14.634844 11.600101 11.016296 13.111417 40 H 2.674216 13.300094 11.371114 10.291476 11.063139 41 H 4.594840 10.879712 8.942912 7.882150 8.945368 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492060 10.401444 8.886600 43 H 3.318042 6.064240 7.698151 9.807357 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660848855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000025 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2848 1377. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1952 1836. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000834 0.000000132 0.000000307 2 9 -0.000001364 -0.000001469 0.000000676 3 9 -0.000001280 -0.000000053 -0.000000536 4 8 -0.000000005 -0.000000061 0.000000092 5 1 0.000000034 -0.000000368 0.000000347 6 7 -0.000001034 0.000000134 -0.000000606 7 7 -0.000001296 0.000000216 -0.000000799 8 7 -0.000000826 0.000000267 -0.000000696 9 7 0.000000448 0.000000196 0.000000039 10 7 0.000001919 0.000000578 0.000000384 11 6 -0.000001371 0.000000114 -0.000000725 12 6 -0.000000515 0.000000228 -0.000000456 13 6 -0.000000583 0.000000346 -0.000000585 14 6 -0.000000411 0.000000009 -0.000000187 15 6 -0.000000881 -0.000000490 -0.000000027 16 6 -0.000000879 -0.000000750 0.000000291 17 6 -0.000001344 -0.000001086 0.000000409 18 6 -0.000001756 -0.000001127 0.000000230 19 6 -0.000001771 -0.000000807 -0.000000155 20 6 -0.000001285 -0.000000424 -0.000000260 21 6 -0.000000168 0.000000043 -0.000000184 22 6 0.000000312 0.000000077 0.000000093 23 6 0.000001267 0.000000207 0.000000357 24 6 0.000000936 0.000000235 0.000000262 25 6 0.000001169 0.000000332 0.000000267 26 6 0.000001708 0.000000391 0.000000431 27 6 0.000001887 0.000000490 0.000000502 28 6 0.000001562 0.000000430 0.000000323 29 6 0.000001020 0.000000370 0.000000176 30 6 0.000000845 0.000000270 0.000000108 31 6 0.000001763 0.000000522 0.000000360 32 1 -0.000001787 0.000000031 -0.000000873 33 1 -0.000000176 0.000000287 -0.000000342 34 1 -0.000000613 -0.000000782 0.000000440 35 1 -0.000002059 -0.000001440 0.000000330 36 1 -0.000000466 0.000000097 -0.000000289 37 1 0.000001658 0.000000244 0.000000553 38 1 0.000001971 0.000000409 0.000000565 39 1 0.000002314 0.000000534 0.000000608 40 1 0.000000765 0.000000350 0.000000039 41 1 0.000000422 0.000000231 -0.000000009 42 1 -0.000000799 0.000000458 -0.000000807 43 1 -0.000000166 0.000000629 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 207 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -3.14D-11 DEPred=-2.85D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.48192815D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001196 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05416 D81 0.06448 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07664 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.193769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198791 5.352530 7.722979 2 9 0 -0.353027 7.413151 1.487265 3 9 0 2.966461 10.152437 4.811430 4 8 0 2.742703 5.923939 5.048036 5 1 0 1.796877 5.734401 4.989639 6 7 0 5.148899 6.094986 1.614902 7 7 0 4.904316 8.154313 2.517141 8 7 0 4.749822 7.200364 3.460382 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115168 9.158097 15.936216 11 6 0 5.141984 7.441114 1.432336 12 6 0 4.893853 5.982664 2.904671 13 6 0 4.426365 7.547108 4.820145 14 6 0 2.929931 7.315455 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246312 17 6 0 0.432550 8.101826 2.334562 18 6 0 0.407853 9.498258 2.323077 19 6 0 1.253123 10.183140 3.174632 20 6 0 2.054951 9.486344 4.035992 21 6 0 2.579155 7.838788 6.473704 22 6 0 2.214457 7.117884 7.595910 23 6 0 1.759248 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061469 6.428830 12.130123 27 6 0 0.705939 6.897849 13.384418 28 6 0 0.550897 8.274389 13.592688 29 6 0 0.755670 9.173223 12.537145 30 6 0 1.110446 8.693791 11.287473 31 6 0 0.183572 8.762087 14.885454 32 1 0 5.323324 7.910855 0.474998 33 1 0 4.805658 5.068014 3.472749 34 1 0 1.178597 6.308527 3.205829 35 1 0 -0.319273 9.997024 1.682666 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181507 5.359940 11.990843 39 1 0 0.549085 6.204888 14.203623 40 1 0 0.635293 10.238399 12.701905 41 1 0 1.270382 9.380672 10.464057 42 1 0 4.681293 8.595164 4.962320 43 1 0 5.015478 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045713 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823708 5.659066 5.607471 4.195884 4.770212 7 N 6.501585 5.408291 3.607152 4.006565 4.650311 8 N 5.300187 5.475174 3.704112 2.859796 3.634220 9 N 2.600468 7.604850 4.749090 4.200895 4.252278 10 N 9.343125 14.555878 11.586458 11.712372 11.627775 11 C 7.252363 5.495357 4.847932 4.596918 5.172718 12 C 5.556665 5.620061 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019720 2.345564 3.633169 2.789979 2.478390 17 C 6.301848 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875089 2.392890 2.691255 22 C 1.769991 6.632850 4.186568 2.862903 2.980109 23 C 1.685351 8.356824 6.605692 4.426671 4.360060 24 C 2.559463 8.495993 6.070922 4.893696 4.867577 25 C 3.989952 9.716616 7.075312 6.352774 6.303237 26 C 4.677054 10.781470 8.429562 7.296398 7.211766 27 C 6.055453 11.955300 9.444492 8.636676 8.544944 28 C 6.760643 12.169637 9.299060 9.129059 9.056294 29 C 6.313199 11.243972 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892864 7.019039 6.992273 31 C 8.184572 13.476610 10.543410 10.553626 10.473623 32 H 8.297046 5.787344 5.420713 5.614278 6.128194 33 H 4.994113 6.004485 5.570105 2.733116 3.434791 34 H 4.728570 2.553336 4.533217 2.447051 1.973289 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121773 7.673495 5.198258 5.086253 38 H 4.387435 10.811828 8.814651 7.138487 7.038164 39 H 6.741423 12.805446 10.470919 9.418900 9.309986 40 H 7.148842 11.607194 8.228083 9.035345 9.006349 41 H 4.959978 9.332170 5.951849 6.591663 6.598617 42 H 4.929375 6.230373 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633137 12.044127 16 C 4.466331 3.853279 3.562977 5.554145 12.879479 17 C 5.175835 4.475800 4.551807 6.587122 13.653596 18 C 5.878885 4.697023 5.042467 6.827814 13.627429 19 C 5.858568 4.228432 4.604944 6.124825 12.875595 20 C 5.189942 3.492864 3.580414 5.033288 12.100929 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459943 7.970568 6.814781 2.304412 7.769064 24 C 8.869263 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367548 2.436251 5.384959 26 C 11.286647 10.495436 9.453233 3.715341 4.829049 27 C 12.605792 11.717627 10.720587 4.856419 3.506366 28 C 13.013792 11.901026 11.020350 5.057156 2.591660 29 C 12.168459 10.892654 10.111036 4.213453 3.508884 30 C 10.799144 9.570956 8.760065 2.828937 4.829960 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010043 34 H 4.282516 4.214522 3.689691 5.763103 13.109409 35 H 6.717991 5.601591 6.056180 7.743458 14.279675 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660481 3.341391 7.707839 38 H 11.132863 10.555513 9.428086 4.074916 5.627906 39 H 13.403219 12.623080 11.578186 5.820033 3.487771 40 H 12.667366 11.238211 10.562422 4.851949 3.491562 41 H 10.205203 8.823996 8.118603 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574827 11.838744 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819950 7.177300 5.635654 4.726993 5.827992 24 C 9.022448 7.606584 5.685379 4.788728 5.745945 25 C 10.386095 9.031824 7.004757 6.157928 7.020540 26 C 11.494258 9.999760 8.124583 7.291090 8.226955 27 C 12.760325 11.322601 9.360015 8.550769 9.422808 28 C 13.024845 11.762099 9.617988 8.834738 9.577031 29 C 12.064689 10.958503 8.698870 7.932125 8.569136 30 C 10.721297 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170083 10.990355 10.229285 10.930831 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487368 3.741659 3.832505 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894574 6.547241 5.672515 6.789785 38 H 11.467290 9.835030 8.168948 7.337274 8.364281 39 H 13.628233 12.107548 10.241314 9.438124 10.353615 40 H 12.455451 11.499235 9.150815 8.426981 8.943109 41 H 10.016145 9.045459 6.721304 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641376 6.060757 5.465131 4.278792 23 C 6.407969 7.592678 8.190918 7.761123 6.643892 24 C 6.518115 7.594718 7.960620 7.363560 6.287375 25 C 7.821822 8.807573 9.052837 8.396676 7.400250 26 C 8.936837 9.957282 10.296929 9.712486 8.709210 27 C 10.162044 11.118616 11.366805 10.739286 9.793529 28 C 10.404170 11.260071 11.336774 10.614723 9.749946 29 C 9.470540 10.263772 10.225156 9.429955 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763451 12.570713 12.585927 11.845112 11.033468 32 H 4.996513 5.235849 5.486082 5.386820 5.083808 33 H 4.296608 5.442754 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682865 37 H 7.263805 8.453475 9.130950 8.773121 7.671966 38 H 8.977373 10.065915 10.544664 10.049575 9.003875 39 H 11.040457 12.020257 12.329380 11.745671 10.789639 40 H 9.890994 10.587156 10.407671 9.547445 8.813573 41 H 7.487252 8.272007 8.187389 7.333483 6.476630 42 H 4.065054 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283631 6.628014 7.230455 8.675847 34 H 3.870693 4.582671 6.217562 6.558845 7.926754 35 H 6.001076 7.048098 9.122690 8.858990 9.887600 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844873 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916500 7.110856 43 H 2.776043 3.502012 5.234156 5.407115 6.721367 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498069 13.747711 13.963596 12.959646 11.630604 33 H 9.530000 10.881047 11.436651 10.743297 9.373940 34 H 8.925873 10.206585 10.589875 9.770302 8.426571 35 H 11.125997 12.148537 12.065375 10.938641 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317062 9.466575 9.573208 8.551178 7.264175 43 H 7.733773 8.983277 9.337808 8.524618 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855337 4.163681 0.000000 34 H 11.975962 5.215713 3.842616 0.000000 35 H 13.269948 6.135916 7.332426 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239592 6.963518 10.046325 38 H 4.577035 12.501060 9.261620 8.836079 11.402342 39 H 2.671658 14.634850 11.600110 11.016283 13.111396 40 H 2.674216 13.300089 11.371110 10.291479 11.063141 41 H 4.594840 10.879706 8.942907 7.882155 8.945374 42 H 10.896143 4.584380 3.830807 4.536833 6.142232 43 H 10.712065 5.131587 2.761812 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213230 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543067 6.332610 4.960174 4.304857 0.000000 41 H 4.110375 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083290 8.492074 10.401454 8.886592 43 H 3.318041 6.064246 7.698170 9.807372 9.053702 41 42 43 41 H 0.000000 42 H 6.520770 0.000000 43 H 6.682318 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662167457 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3280 3184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2905 230. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000877 0.000000107 0.000000277 2 9 -0.000001379 -0.000001462 0.000000696 3 9 -0.000001299 -0.000000067 -0.000000581 4 8 -0.000000003 -0.000000101 0.000000064 5 1 0.000000019 -0.000000366 0.000000354 6 7 -0.000000913 0.000000144 -0.000000562 7 7 -0.000001332 0.000000182 -0.000000803 8 7 -0.000000775 0.000000274 -0.000000577 9 7 0.000000433 0.000000168 0.000000092 10 7 0.000001927 0.000000571 0.000000367 11 6 -0.000001413 0.000000095 -0.000000788 12 6 -0.000000640 0.000000241 -0.000000535 13 6 -0.000000510 0.000000381 -0.000000592 14 6 -0.000000365 -0.000000066 -0.000000179 15 6 -0.000000868 -0.000000347 -0.000000029 16 6 -0.000000934 -0.000000821 0.000000265 17 6 -0.000001357 -0.000001126 0.000000361 18 6 -0.000001725 -0.000001073 0.000000210 19 6 -0.000001703 -0.000000892 -0.000000089 20 6 -0.000001337 -0.000000346 -0.000000236 21 6 -0.000000191 0.000000083 -0.000000126 22 6 0.000000314 0.000000109 0.000000034 23 6 0.000001218 0.000000235 0.000000435 24 6 0.000000967 0.000000224 0.000000234 25 6 0.000001172 0.000000293 0.000000277 26 6 0.000001717 0.000000412 0.000000423 27 6 0.000001926 0.000000367 0.000000445 28 6 0.000001572 0.000000443 0.000000287 29 6 0.000001035 0.000000412 0.000000072 30 6 0.000000828 0.000000279 0.000000118 31 6 0.000001716 0.000000574 0.000000502 32 1 -0.000001782 0.000000030 -0.000000874 33 1 -0.000000179 0.000000294 -0.000000353 34 1 -0.000000600 -0.000000798 0.000000432 35 1 -0.000002071 -0.000001433 0.000000321 36 1 -0.000000464 0.000000090 -0.000000298 37 1 0.000001653 0.000000259 0.000000552 38 1 0.000001988 0.000000420 0.000000570 39 1 0.000002321 0.000000530 0.000000639 40 1 0.000000744 0.000000366 0.000000051 41 1 0.000000406 0.000000228 -0.000000006 42 1 -0.000000805 0.000000464 -0.000000793 43 1 -0.000000188 0.000000625 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000022 Search for a local minimum. Step number 208 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 2.55D-11 DEPred=-1.19D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-7.59382502D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00004 0.00004 -3.08787 D80 0.05416 0.00000 0.00000 0.00003 0.00003 0.05420 D81 0.06447 0.00000 0.00000 0.00004 0.00004 0.06450 D82 -3.07665 0.00000 0.00000 0.00004 0.00004 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-4.999861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198780 5.352531 7.722978 2 9 0 -0.353016 7.413171 1.487247 3 9 0 2.966467 10.152438 4.811433 4 8 0 2.742686 5.923941 5.048033 5 1 0 1.796859 5.734407 4.989638 6 7 0 5.148898 6.094974 1.614909 7 7 0 4.904320 8.154302 2.517147 8 7 0 4.749819 7.200354 3.460388 9 7 0 1.889744 7.722706 8.747284 10 7 0 -0.115159 9.158091 15.936222 11 6 0 5.141990 7.441102 1.432343 12 6 0 4.893846 5.982653 2.904678 13 6 0 4.426358 7.547101 4.820150 14 6 0 2.929922 7.315456 5.138502 15 6 0 2.021644 8.094502 4.130968 16 6 0 1.198408 7.391233 3.246302 17 6 0 0.432559 8.101841 2.334548 18 6 0 0.407869 9.498273 2.323064 19 6 0 1.253138 10.183150 3.174625 20 6 0 2.054957 9.486350 4.035990 21 6 0 2.579145 7.838789 6.473703 22 6 0 2.214447 7.117886 7.595909 23 6 0 1.759241 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061513 6.428832 12.130134 27 6 0 0.705986 6.897850 13.384431 28 6 0 0.550902 8.274386 13.592692 29 6 0 0.755631 9.173218 12.537139 30 6 0 1.110406 8.693787 11.287466 31 6 0 0.183579 8.762083 14.885459 32 1 0 5.323335 7.910842 0.475006 33 1 0 4.805645 5.068004 3.472755 34 1 0 1.178594 6.308538 3.205819 35 1 0 -0.319250 9.997044 1.682649 36 1 0 2.596127 8.916410 6.601153 37 1 0 1.599209 4.618043 9.947930 38 1 0 1.181587 5.359944 11.990862 39 1 0 0.549166 6.204890 14.203644 40 1 0 0.635221 10.238391 12.701892 41 1 0 1.270308 9.380667 10.464042 42 1 0 4.681292 8.595155 4.962326 43 1 0 5.015466 6.929208 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045725 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.789000 4.439251 4.573700 0.966396 0.000000 6 N 6.823702 5.659063 5.607476 4.195884 4.770216 7 N 6.501580 5.408286 3.607156 4.006564 4.650313 8 N 5.300181 5.475171 3.704115 2.859795 3.634222 9 N 2.600469 7.604861 4.749090 4.200896 4.252277 10 N 9.343125 14.555899 11.586461 11.712372 11.627774 11 C 7.252358 5.495351 4.847937 4.596917 5.172721 12 C 5.556658 5.620058 4.973692 3.037253 3.741659 13 C 4.266691 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464193 2.521485 16 C 5.019729 2.345564 3.633169 2.789978 2.478394 17 C 6.301858 1.345108 4.093970 4.176474 3.809929 18 C 7.039433 2.371748 3.628544 5.064847 4.817322 19 C 6.701987 3.619359 2.369721 4.885619 4.835412 20 C 5.541032 4.073389 1.369611 3.766691 3.879837 21 C 2.808353 5.800298 2.875088 2.392891 2.691253 22 C 1.769992 6.632858 4.186568 2.862903 2.980108 23 C 1.685351 8.356840 6.605692 4.426671 4.360062 24 C 2.559463 8.496008 6.070922 4.893696 4.867577 25 C 3.989952 9.716634 7.075313 6.352774 6.303236 26 C 4.677054 10.781506 8.429561 7.296398 7.211772 27 C 6.055452 11.955334 9.444492 8.636677 8.544949 28 C 6.760643 12.169657 9.299062 9.129059 9.056293 29 C 6.313199 11.243975 8.095258 8.401958 8.359088 30 C 5.005410 9.991289 6.892868 7.019039 6.992266 31 C 8.184572 13.476630 10.543413 10.553626 10.473622 32 H 8.297042 5.787338 5.420718 5.614277 6.128197 33 H 4.994105 6.004485 5.570109 2.733116 3.434795 34 H 4.728579 2.553337 4.533217 2.447050 1.973294 35 H 8.024808 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418547 9.121791 7.673495 5.198259 5.086255 38 H 4.387434 10.811876 8.814647 7.138487 7.038176 39 H 6.741423 12.805492 10.470918 9.418900 9.309995 40 H 7.148842 11.607185 8.228089 9.035345 9.006339 41 H 4.959978 9.332152 5.951855 6.591662 6.598604 42 H 4.929369 6.230371 2.321320 3.301655 4.062582 43 H 3.917978 6.721336 3.881374 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562550 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796209 14.317635 13 C 3.592256 2.429190 1.440074 4.678422 12.115599 14 C 4.339255 3.387243 2.478173 3.777715 11.369194 15 C 4.484236 3.304211 2.948239 4.633142 12.044134 16 C 4.466330 3.853275 3.562974 5.554154 12.879492 17 C 5.175833 4.475795 4.551804 6.587132 13.653614 18 C 5.878884 4.697020 5.042466 6.827825 13.627448 19 C 5.858570 4.228431 4.604944 6.124833 12.875610 20 C 5.189945 3.492865 3.580415 5.033292 12.100937 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970563 6.814775 2.304412 7.769063 24 C 8.869258 8.021123 7.003899 1.338563 6.855551 25 C 10.291816 9.329585 8.367543 2.436251 5.384959 26 C 11.286635 10.495425 9.453219 3.715341 4.829049 27 C 12.605781 11.717617 10.720575 4.856419 3.506367 28 C 13.013788 11.901024 11.020346 5.057156 2.591660 29 C 12.168462 10.892660 10.111040 4.213455 3.508884 30 C 10.799148 9.570963 8.760070 2.828938 4.829961 31 C 14.417883 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010036 34 H 4.282513 4.214517 3.689687 5.763111 13.109421 35 H 6.717989 5.601586 6.056178 7.743470 14.279699 36 H 6.272142 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868225 7.660474 3.341390 7.707836 38 H 11.132844 10.555494 9.428063 4.074915 5.627907 39 H 13.403203 12.623066 11.578169 5.820033 3.487771 40 H 12.667374 11.238224 10.562433 4.851951 3.491562 41 H 10.205214 8.824010 8.118617 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989547 43 H 3.978243 3.228778 2.077004 4.574820 11.838735 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341056 3.969517 3.594573 2.565990 1.398191 17 C 4.840381 4.971829 4.736706 3.836324 2.398410 18 C 5.238056 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441377 3.859026 2.422322 20 C 4.526785 4.649199 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831143 5.520470 3.575139 2.567058 3.605104 23 C 8.819945 7.177293 5.635647 4.726992 5.827999 24 C 9.022444 7.606578 5.685373 4.788728 5.745951 25 C 10.386092 9.031818 7.004752 6.157928 7.020547 26 C 11.494247 9.999745 8.124567 7.291089 8.226967 27 C 12.760316 11.322588 9.360001 8.550768 9.422819 28 C 13.024843 11.762094 9.617983 8.834739 9.577038 29 C 12.064694 10.958505 8.698875 7.932127 8.569138 30 C 10.721303 9.588316 7.357758 6.558978 7.239127 31 C 14.398512 13.170078 10.990351 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487363 3.741656 3.832503 2.795765 2.180895 35 H 6.034951 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897711 2.194042 2.665967 37 H 9.645526 7.894567 6.547234 5.672515 6.789791 38 H 11.467272 9.835008 8.168923 7.337270 8.364296 39 H 13.628220 12.107530 10.241295 9.438122 10.353629 40 H 12.455461 11.499244 9.150827 8.426985 8.943108 41 H 10.016158 9.045470 6.721320 5.948175 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969520 4.258900 2.988591 22 C 4.475057 5.641384 6.060764 5.465136 4.278795 23 C 6.407980 7.592692 8.190931 7.761133 6.643898 24 C 6.518126 7.594731 7.960633 7.363570 6.287380 25 C 7.821833 8.807589 9.052853 8.396688 7.400256 26 C 8.936858 9.957312 10.296958 9.712506 8.709221 27 C 10.162065 11.118645 11.366834 10.739307 9.793539 28 C 10.404182 11.260088 11.336793 10.614736 9.749954 29 C 9.470542 10.263775 10.225161 9.429960 8.605570 30 C 8.146454 8.998033 9.027804 8.249652 7.355558 31 C 11.763464 12.570730 12.585946 11.845126 11.033476 32 H 4.996509 5.235845 5.486079 5.386820 5.083811 33 H 4.296608 5.442753 6.347402 6.234894 5.235007 34 H 1.083633 2.128760 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263817 8.453490 9.130964 8.773131 7.671972 38 H 8.977402 10.065955 10.544701 10.049600 9.003888 39 H 11.040483 12.020294 12.329417 11.745696 10.789652 40 H 9.890989 10.587150 10.407667 9.547444 8.813574 41 H 7.487242 8.271994 8.187378 7.333476 6.476627 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104952 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596980 7.810329 9.856892 10.014250 11.358258 33 H 4.651907 5.283627 6.628006 7.230448 8.675840 34 H 3.870695 4.582677 6.217573 6.558855 7.926765 35 H 6.001079 7.048107 9.122706 8.859006 9.887619 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108004 5.916494 7.110850 43 H 2.776041 3.502005 5.234144 5.407105 6.721356 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498060 13.747703 13.963595 12.959652 11.630609 33 H 9.529984 10.881032 11.436645 10.743298 9.373942 34 H 8.925895 10.206606 10.589886 9.770304 8.426570 35 H 11.126032 12.148572 12.065398 10.938647 9.797698 36 H 6.254017 7.325304 7.312780 6.220073 4.921225 37 H 2.886190 4.219586 5.268025 5.307094 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317045 9.466560 9.573204 8.551185 7.264183 43 H 7.733747 8.983254 9.337799 8.524622 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855330 4.163681 0.000000 34 H 11.975973 5.215707 3.842614 0.000000 35 H 13.269971 6.135912 7.332426 4.262471 0.000000 36 H 8.629828 6.780746 5.429463 4.509844 5.818838 37 H 6.599717 10.698034 7.239584 6.963530 10.046342 38 H 4.577036 12.501044 9.261596 8.836109 11.402388 39 H 2.671658 14.634838 11.600090 11.016310 13.111441 40 H 2.674216 13.300100 11.371117 10.291473 11.063136 41 H 4.594840 10.879718 8.942917 7.882144 8.945360 42 H 10.896139 4.584381 3.830807 4.536831 6.142230 43 H 10.712057 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213233 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543073 6.332606 4.960174 4.304857 0.000000 41 H 4.110382 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083283 8.492046 10.401432 8.886608 43 H 3.318042 6.064234 7.698131 9.807341 9.053716 41 42 43 41 H 0.000000 42 H 6.520792 0.000000 43 H 6.682339 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659641296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000033 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2828 1268. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000821 0.000000149 0.000000332 2 9 -0.000001369 -0.000001480 0.000000660 3 9 -0.000001276 -0.000000045 -0.000000526 4 8 -0.000000013 -0.000000055 0.000000096 5 1 0.000000047 -0.000000365 0.000000345 6 7 -0.000001051 0.000000120 -0.000000621 7 7 -0.000001292 0.000000213 -0.000000783 8 7 -0.000000833 0.000000263 -0.000000731 9 7 0.000000452 0.000000173 0.000000024 10 7 0.000001919 0.000000578 0.000000387 11 6 -0.000001366 0.000000130 -0.000000717 12 6 -0.000000502 0.000000236 -0.000000416 13 6 -0.000000587 0.000000337 -0.000000578 14 6 -0.000000433 0.000000012 -0.000000166 15 6 -0.000000867 -0.000000526 -0.000000014 16 6 -0.000000870 -0.000000726 0.000000290 17 6 -0.000001344 -0.000001110 0.000000429 18 6 -0.000001795 -0.000001204 0.000000191 19 6 -0.000001756 -0.000000641 -0.000000136 20 6 -0.000001256 -0.000000499 -0.000000248 21 6 -0.000000174 0.000000037 -0.000000164 22 6 0.000000320 0.000000086 0.000000083 23 6 0.000001280 0.000000207 0.000000326 24 6 0.000000936 0.000000252 0.000000247 25 6 0.000001170 0.000000332 0.000000265 26 6 0.000001707 0.000000394 0.000000440 27 6 0.000001877 0.000000545 0.000000518 28 6 0.000001562 0.000000428 0.000000322 29 6 0.000001010 0.000000343 0.000000223 30 6 0.000000842 0.000000274 0.000000121 31 6 0.000001783 0.000000497 0.000000294 32 1 -0.000001787 0.000000033 -0.000000879 33 1 -0.000000175 0.000000289 -0.000000347 34 1 -0.000000617 -0.000000780 0.000000440 35 1 -0.000002069 -0.000001427 0.000000322 36 1 -0.000000466 0.000000080 -0.000000288 37 1 0.000001660 0.000000246 0.000000550 38 1 0.000001965 0.000000405 0.000000563 39 1 0.000002311 0.000000538 0.000000596 40 1 0.000000772 0.000000337 0.000000036 41 1 0.000000428 0.000000233 -0.000000010 42 1 -0.000000799 0.000000455 -0.000000810 43 1 -0.000000165 0.000000636 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000815 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 0.000000022 Search for a local minimum. Step number 209 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 9.09D-13 DEPred=-5.00D-12 R=-1.82D-01 Trust test=-1.82D-01 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.53015085D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00003 -0.00003 -3.08790 D80 0.05420 -0.00000 0.00000 -0.00003 -0.00003 0.05417 D81 0.06450 -0.00000 0.00000 -0.00003 -0.00003 0.06447 D82 -3.07662 -0.00000 0.00000 -0.00003 -0.00003 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.152366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413152 1.487263 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742702 5.923939 5.048036 5 1 0 1.796876 5.734401 4.989639 6 7 0 5.148898 6.094985 1.614902 7 7 0 4.904317 8.154312 2.517142 8 7 0 4.749822 7.200363 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982663 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315455 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391224 3.246311 17 6 0 0.432551 8.101827 2.334560 18 6 0 0.407854 9.498259 2.323076 19 6 0 1.253125 10.183140 3.174632 20 6 0 2.054951 9.486345 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061473 6.428830 12.130124 27 6 0 0.705944 6.897849 13.384419 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755666 9.173223 12.537144 30 6 0 1.110442 8.693790 11.287472 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323325 7.910854 0.474999 33 1 0 4.805656 5.068013 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319271 9.997026 1.682665 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947929 38 1 0 1.181516 5.359940 11.990845 39 1 0 0.549093 6.204889 14.203625 40 1 0 0.635285 10.238398 12.701904 41 1 0 1.270374 9.380672 10.464055 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929218 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045713 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770211 7 N 6.501585 5.408291 3.607152 4.006565 4.650311 8 N 5.300187 5.475174 3.704112 2.859796 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252279 10 N 9.343125 14.555880 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172718 12 C 5.556664 5.620060 4.973689 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301848 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605691 4.426671 4.360061 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352773 6.303237 26 C 4.677054 10.781474 8.429562 7.296397 7.211767 27 C 6.055453 11.955303 9.444492 8.636676 8.544945 28 C 6.760643 12.169639 9.299060 9.129058 9.056294 29 C 6.313199 11.243972 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992273 31 C 8.184572 13.476612 10.543410 10.553626 10.473624 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994112 6.004484 5.570105 2.733115 3.434790 34 H 4.728570 2.553336 4.533217 2.447051 1.973289 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121774 7.673494 5.198258 5.086254 38 H 4.387434 10.811833 8.814650 7.138487 7.038166 39 H 6.741423 12.805451 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006349 41 H 4.959978 9.332168 5.951849 6.591663 6.598616 42 H 4.929375 6.230372 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484234 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853279 3.562976 5.554146 12.879480 17 C 5.175834 4.475799 4.551807 6.587123 13.653598 18 C 5.878884 4.697023 5.042467 6.827815 13.627430 19 C 5.858568 4.228433 4.604944 6.124826 12.875596 20 C 5.189942 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367547 2.436251 5.384959 26 C 11.286646 10.495435 9.453232 3.715341 4.829049 27 C 12.605791 11.717626 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111037 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417886 13.252546 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282515 4.214522 3.689690 5.763104 13.109410 35 H 6.717990 5.601591 6.056179 7.743459 14.279678 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660480 3.341391 7.707839 38 H 11.132861 10.555511 9.428083 4.074916 5.627906 39 H 13.403217 12.623079 11.578184 5.820033 3.487771 40 H 12.667367 11.238213 10.562423 4.851949 3.491562 41 H 10.205204 8.823998 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228777 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004757 6.157928 7.020540 26 C 11.494257 9.999758 8.124581 7.291090 8.226956 27 C 12.760324 11.322599 9.360013 8.550769 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932126 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795766 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547240 5.672514 6.789785 38 H 11.467288 9.835028 8.168946 7.337273 8.364283 39 H 13.628232 12.107546 10.241312 9.438124 10.353617 40 H 12.455452 11.499236 9.150816 8.426982 8.943108 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190918 7.761124 6.643893 24 C 6.518116 7.594719 7.960620 7.363561 6.287375 25 C 7.821823 8.807575 9.052839 8.396677 7.400250 26 C 8.936839 9.957285 10.296932 9.712488 8.709211 27 C 10.162046 11.118619 11.366808 10.739288 9.793530 28 C 10.404171 11.260072 11.336776 10.614724 9.749947 29 C 9.470540 10.263772 10.225156 9.429955 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763453 12.570715 12.585929 11.845113 11.033469 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453476 9.130951 8.773122 7.671966 38 H 8.977376 10.065919 10.544667 10.049578 9.003876 39 H 11.040459 12.020260 12.329384 11.745674 10.789640 40 H 9.890993 10.587155 10.407671 9.547445 8.813573 41 H 7.487251 8.272006 8.187388 7.333482 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217563 6.558846 7.926755 35 H 6.001076 7.048099 9.122691 8.858991 9.887601 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110856 43 H 2.776043 3.502011 5.234155 5.407115 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747710 13.963595 12.959647 11.630604 33 H 9.529998 10.881045 11.436650 10.743296 9.373940 34 H 8.925875 10.206587 10.589876 9.770302 8.426570 35 H 11.126000 12.148540 12.065377 10.938641 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317061 9.466574 9.573208 8.551179 7.264176 43 H 7.733770 8.983274 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975963 5.215712 3.842614 0.000000 35 H 13.269950 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698038 7.239591 6.963519 10.046326 38 H 4.577036 12.501058 9.261618 8.836082 11.402347 39 H 2.671658 14.634848 11.600108 11.016286 13.111400 40 H 2.674216 13.300090 11.371111 10.291478 11.063140 41 H 4.594840 10.879707 8.942908 7.882154 8.945372 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712065 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661737 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492071 10.401452 8.886594 43 H 3.318041 6.064245 7.698166 9.807369 9.053704 41 42 43 41 H 0.000000 42 H 6.520773 0.000000 43 H 6.682320 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662310678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000030 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1714 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3220 1005. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000888 0.000000105 0.000000286 2 9 -0.000001385 -0.000001459 0.000000701 3 9 -0.000001288 -0.000000048 -0.000000582 4 8 -0.000000011 -0.000000110 0.000000060 5 1 0.000000016 -0.000000374 0.000000353 6 7 -0.000000871 0.000000136 -0.000000560 7 7 -0.000001345 0.000000142 -0.000000792 8 7 -0.000000754 0.000000289 -0.000000546 9 7 0.000000440 0.000000151 0.000000073 10 7 0.000001924 0.000000577 0.000000382 11 6 -0.000001430 0.000000110 -0.000000807 12 6 -0.000000684 0.000000260 -0.000000541 13 6 -0.000000484 0.000000385 -0.000000597 14 6 -0.000000351 -0.000000042 -0.000000153 15 6 -0.000000884 -0.000000365 -0.000000046 16 6 -0.000000932 -0.000000800 0.000000276 17 6 -0.000001346 -0.000001154 0.000000365 18 6 -0.000001755 -0.000001143 0.000000172 19 6 -0.000001701 -0.000000738 -0.000000094 20 6 -0.000001332 -0.000000438 -0.000000198 21 6 -0.000000206 0.000000078 -0.000000106 22 6 0.000000315 0.000000140 0.000000011 23 6 0.000001209 0.000000222 0.000000433 24 6 0.000000978 0.000000234 0.000000212 25 6 0.000001173 0.000000288 0.000000279 26 6 0.000001704 0.000000399 0.000000470 27 6 0.000001919 0.000000425 0.000000449 28 6 0.000001556 0.000000469 0.000000343 29 6 0.000001029 0.000000364 0.000000117 30 6 0.000000819 0.000000326 0.000000140 31 6 0.000001749 0.000000525 0.000000376 32 1 -0.000001781 0.000000028 -0.000000877 33 1 -0.000000179 0.000000292 -0.000000358 34 1 -0.000000595 -0.000000795 0.000000427 35 1 -0.000002071 -0.000001421 0.000000321 36 1 -0.000000460 0.000000069 -0.000000302 37 1 0.000001651 0.000000263 0.000000557 38 1 0.000001985 0.000000415 0.000000560 39 1 0.000002318 0.000000529 0.000000621 40 1 0.000000755 0.000000358 0.000000040 41 1 0.000000415 0.000000224 -0.000000010 42 1 -0.000000804 0.000000458 -0.000000790 43 1 -0.000000196 0.000000628 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 Search for a local minimum. Step number 210 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -3.41D-11 DEPred=-4.15D-12 R= 8.21D+00 Trust test= 8.21D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.04765541D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001279 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 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D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.396405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198784 5.352530 7.722978 2 9 0 -0.353021 7.413163 1.487255 3 9 0 2.966465 10.152438 4.811432 4 8 0 2.742693 5.923940 5.048034 5 1 0 1.796866 5.734405 4.989638 6 7 0 5.148898 6.094978 1.614906 7 7 0 4.904318 8.154306 2.517144 8 7 0 4.749820 7.200358 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115162 9.158093 15.936219 11 6 0 5.141988 7.441107 1.432340 12 6 0 4.893849 5.982657 2.904675 13 6 0 4.426361 7.547103 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130969 16 6 0 1.198407 7.391229 3.246306 17 6 0 0.432555 8.101835 2.334554 18 6 0 0.407863 9.498267 2.323069 19 6 0 1.253132 10.183146 3.174628 20 6 0 2.054954 9.486348 4.035991 21 6 0 2.579149 7.838789 6.473703 22 6 0 2.214451 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343259 24 6 0 1.640889 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061496 6.428831 12.130130 27 6 0 0.705967 6.897850 13.384426 28 6 0 0.550900 8.274388 13.592690 29 6 0 0.755646 9.173220 12.537141 30 6 0 1.110421 8.693789 11.287468 31 6 0 0.183576 8.762085 14.885457 32 1 0 5.323331 7.910847 0.475003 33 1 0 4.805650 5.068007 3.472753 34 1 0 1.178595 6.308533 3.205823 35 1 0 -0.319259 9.997036 1.682656 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599213 4.618043 9.947930 38 1 0 1.181556 5.359942 11.990855 39 1 0 0.549134 6.204890 14.203636 40 1 0 0.635249 10.238394 12.701897 41 1 0 1.270336 9.380670 10.464048 42 1 0 4.681293 8.595159 4.962324 43 1 0 5.015471 6.929212 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045720 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006564 4.650312 8 N 5.300184 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604857 4.749090 4.200895 4.252278 10 N 9.343125 14.555890 11.586460 11.712372 11.627774 11 C 7.252360 5.495354 4.847935 4.596917 5.172720 12 C 5.556661 5.620059 4.973691 3.037253 3.741657 13 C 4.266694 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019726 2.345564 3.633169 2.789978 2.478392 17 C 6.301854 1.345108 4.093970 4.176474 3.809927 18 C 7.039429 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632855 4.186568 2.862903 2.980108 23 C 1.685351 8.356833 6.605692 4.426671 4.360061 24 C 2.559463 8.496002 6.070922 4.893696 4.867577 25 C 3.989952 9.716626 7.075312 6.352774 6.303237 26 C 4.677054 10.781491 8.429561 7.296398 7.211769 27 C 6.055452 11.955320 9.444492 8.636676 8.544947 28 C 6.760643 12.169649 9.299061 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992269 31 C 8.184572 13.476622 10.543412 10.553626 10.473623 32 H 8.297043 5.787340 5.420716 5.614277 6.128196 33 H 4.994108 6.004485 5.570107 2.733116 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024804 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121783 7.673495 5.198259 5.086255 38 H 4.387434 10.811857 8.814648 7.138487 7.038172 39 H 6.741423 12.805474 10.470918 9.418900 9.309992 40 H 7.148842 11.607188 8.228086 9.035345 9.006343 41 H 4.959978 9.332159 5.951852 6.591663 6.598609 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917982 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466330 3.853276 3.562975 5.554150 12.879487 17 C 5.175834 4.475797 4.551805 6.587128 13.653607 18 C 5.878885 4.697021 5.042466 6.827821 13.627440 19 C 5.858569 4.228432 4.604944 6.124830 12.875604 20 C 5.189944 3.492865 3.580415 5.033290 12.100934 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851542 1.340486 8.896646 23 C 8.459939 7.970565 6.814777 2.304412 7.769063 24 C 8.869260 8.021124 7.003901 1.338563 6.855551 25 C 10.291818 9.329586 8.367545 2.436251 5.384959 26 C 11.286640 10.495429 9.453225 3.715341 4.829049 27 C 12.605785 11.717621 10.720580 4.856419 3.506366 28 C 13.013789 11.901024 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799147 9.570960 8.760068 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282514 4.214519 3.689689 5.763108 13.109416 35 H 6.717990 5.601588 6.056178 7.743465 14.279690 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660477 3.341391 7.707837 38 H 11.132851 10.555501 9.428072 4.074915 5.627906 39 H 13.403209 12.623071 11.578175 5.820033 3.487771 40 H 12.667371 11.238219 10.562429 4.851950 3.491562 41 H 10.205210 8.824005 8.118611 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726992 5.827996 24 C 9.022446 7.606580 5.685375 4.788728 5.745949 25 C 10.386093 9.031820 7.004754 6.157928 7.020544 26 C 11.494251 9.999751 8.124573 7.291089 8.226962 27 C 12.760319 11.322593 9.360006 8.550768 9.422814 28 C 13.024843 11.762096 9.617985 8.834738 9.577035 29 C 12.064693 10.958504 8.698873 7.932127 8.569137 30 C 10.721301 9.588315 7.357756 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229286 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894570 6.547237 5.672515 6.789788 38 H 11.467279 9.835017 8.168933 7.337272 8.364290 39 H 13.628225 12.107537 10.241302 9.438123 10.353623 40 H 12.455457 11.499241 9.150822 8.426983 8.943108 41 H 10.016153 9.045465 6.721314 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475055 5.641381 6.060761 5.465134 4.278794 23 C 6.407976 7.592686 8.190926 7.761129 6.643895 24 C 6.518121 7.594726 7.960628 7.363566 6.287378 25 C 7.821828 8.807582 9.052847 8.396683 7.400253 26 C 8.936850 9.957300 10.296947 9.712498 8.709217 27 C 10.162057 11.118633 11.366822 10.739299 9.793535 28 C 10.404177 11.260081 11.336785 10.614731 9.749950 29 C 9.470541 10.263773 10.225159 9.429957 8.605569 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763459 12.570723 12.585938 11.845120 11.033473 32 H 4.996511 5.235847 5.486080 5.386821 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263812 8.453484 9.130958 8.773127 7.671969 38 H 8.977391 10.065939 10.544686 10.049590 9.003883 39 H 11.040473 12.020279 12.329402 11.745686 10.789646 40 H 9.890991 10.587152 10.407668 9.547444 8.813573 41 H 7.487245 8.271999 8.187382 7.333478 6.476628 42 H 4.065053 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628009 7.230451 8.675843 34 H 3.870694 4.582675 6.217569 6.558851 7.926761 35 H 6.001078 7.048104 9.122700 8.859000 9.887611 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110853 43 H 2.776042 3.502008 5.234149 5.407109 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498064 13.747706 13.963595 12.959650 11.630607 33 H 9.529990 10.881038 11.436647 10.743297 9.373942 34 H 8.925886 10.206597 10.589882 9.770303 8.426570 35 H 11.126018 12.148558 12.065389 10.938644 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307095 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317052 9.466566 9.573206 8.551182 7.264180 43 H 7.733757 8.983263 9.337803 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975968 5.215709 3.842614 0.000000 35 H 13.269962 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698036 7.239587 6.963525 10.046335 38 H 4.577036 12.501050 9.261606 8.836097 11.402370 39 H 2.671658 14.634842 11.600098 11.016299 13.111423 40 H 2.674216 13.300096 11.371115 10.291475 11.063137 41 H 4.594840 10.879713 8.942913 7.882149 8.945365 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712060 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110380 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492057 10.401441 8.886602 43 H 3.318042 6.064239 7.698146 9.807353 9.053711 41 42 43 41 H 0.000000 42 H 6.520784 0.000000 43 H 6.682331 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660764247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000017 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1974. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1785 1292. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1974. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2452 2227. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 0.000000841 0.000000128 0.000000297 2 9 -0.000001368 -0.000001469 0.000000678 3 9 -0.000001301 -0.000000066 -0.000000559 4 8 -0.000000009 -0.000000082 0.000000083 5 1 0.000000037 -0.000000364 0.000000348 6 7 -0.000001019 0.000000142 -0.000000584 7 7 -0.000001299 0.000000224 -0.000000810 8 7 -0.000000819 0.000000264 -0.000000670 9 7 0.000000451 0.000000187 0.000000036 10 7 0.000001918 0.000000581 0.000000391 11 6 -0.000001378 0.000000105 -0.000000735 12 6 -0.000000532 0.000000216 -0.000000485 13 6 -0.000000574 0.000000356 -0.000000585 14 6 -0.000000407 0.000000000 -0.000000160 15 6 -0.000000870 -0.000000449 -0.000000025 16 6 -0.000000890 -0.000000771 0.000000289 17 6 -0.000001360 -0.000001104 0.000000388 18 6 -0.000001755 -0.000001121 0.000000220 19 6 -0.000001750 -0.000000801 -0.000000130 20 6 -0.000001272 -0.000000408 -0.000000243 21 6 -0.000000175 0.000000047 -0.000000172 22 6 0.000000316 0.000000095 0.000000074 23 6 0.000001261 0.000000212 0.000000372 24 6 0.000000937 0.000000232 0.000000264 25 6 0.000001169 0.000000325 0.000000270 26 6 0.000001706 0.000000395 0.000000436 27 6 0.000001888 0.000000494 0.000000495 28 6 0.000001558 0.000000443 0.000000335 29 6 0.000001021 0.000000359 0.000000179 30 6 0.000000843 0.000000277 0.000000117 31 6 0.000001770 0.000000509 0.000000332 32 1 -0.000001787 0.000000031 -0.000000870 33 1 -0.000000177 0.000000290 -0.000000344 34 1 -0.000000610 -0.000000789 0.000000437 35 1 -0.000002063 -0.000001436 0.000000328 36 1 -0.000000465 0.000000091 -0.000000291 37 1 0.000001656 0.000000245 0.000000554 38 1 0.000001973 0.000000409 0.000000564 39 1 0.000002314 0.000000533 0.000000608 40 1 0.000000764 0.000000349 0.000000038 41 1 0.000000422 0.000000231 -0.000000011 42 1 -0.000000799 0.000000461 -0.000000806 43 1 -0.000000169 0.000000628 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000010 Search for a local minimum. Step number 211 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.64D-11 DEPred=-1.40D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.68253164D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001096 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06449 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07663 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.745615D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413154 1.487262 3 9 0 2.966462 10.152438 4.811430 4 8 0 2.742700 5.923940 5.048035 5 1 0 1.796874 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749821 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101829 2.334559 18 6 0 0.407856 9.498261 2.323074 19 6 0 1.253126 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061477 6.428830 12.130125 27 6 0 0.705947 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755663 9.173222 12.537144 30 6 0 1.110439 8.693790 11.287472 31 6 0 0.183574 8.762086 14.885455 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805655 5.068012 3.472750 34 1 0 1.178596 6.308529 3.205827 35 1 0 -0.319269 9.997028 1.682663 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947930 38 1 0 1.181522 5.359940 11.990846 39 1 0 0.549099 6.204889 14.203627 40 1 0 0.635280 10.238397 12.701903 41 1 0 1.270369 9.380672 10.464054 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015476 6.929217 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408290 3.607152 4.006565 4.650312 8 N 5.300186 5.475174 3.704112 2.859795 3.634221 9 N 2.600468 7.604852 4.749090 4.200895 4.252278 10 N 9.343125 14.555882 11.586459 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556663 5.620060 4.973689 3.037253 3.741656 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019722 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809926 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701982 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605692 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781476 8.429562 7.296398 7.211767 27 C 6.055453 11.955306 9.444492 8.636676 8.544945 28 C 6.760643 12.169641 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359093 30 C 5.005410 9.991289 6.892865 7.019039 6.992272 31 C 8.184572 13.476614 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128195 33 H 4.994111 6.004485 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973290 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121776 7.673495 5.198258 5.086254 38 H 4.387434 10.811836 8.814650 7.138487 7.038167 39 H 6.741423 12.805455 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228084 9.035345 9.006348 41 H 4.959978 9.332167 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466331 3.853278 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551806 6.587124 13.653600 18 C 5.878885 4.697023 5.042467 6.827816 13.627432 19 C 5.858569 4.228432 4.604944 6.124826 12.875598 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892656 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743460 14.279680 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707838 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238214 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989549 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526784 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177298 5.635652 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577033 29 C 12.064690 10.958503 8.698871 7.932126 8.569136 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789786 38 H 11.467286 9.835026 8.168944 7.337273 8.364284 39 H 13.628231 12.107544 10.241310 9.438124 10.353618 40 H 12.455453 11.499237 9.150817 8.426982 8.943109 41 H 10.016148 9.045460 6.721307 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407971 7.592680 8.190920 7.761125 6.643893 24 C 6.518117 7.594720 7.960622 7.363562 6.287376 25 C 7.821824 8.807576 9.052840 8.396678 7.400251 26 C 8.936840 9.957287 10.296934 9.712489 8.709212 27 C 10.162048 11.118621 11.366810 10.739290 9.793531 28 C 10.404172 11.260074 11.336778 10.614725 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763453 12.570716 12.585931 11.845114 11.033470 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453478 9.130952 8.773123 7.671967 38 H 8.977378 10.065922 10.544670 10.049580 9.003878 39 H 11.040461 12.020263 12.329386 11.745676 10.789641 40 H 9.890993 10.587155 10.407671 9.547445 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104950 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558847 7.926756 35 H 6.001076 7.048100 9.122693 8.858993 9.887603 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207812 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776042 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630605 33 H 9.529996 10.881044 11.436650 10.743297 9.373940 34 H 8.925877 10.206589 10.589877 9.770303 8.426571 35 H 11.126003 12.148543 12.065379 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219587 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317059 9.466573 9.573207 8.551179 7.264176 43 H 7.733768 8.983273 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842615 0.000000 35 H 13.269952 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698037 7.239591 6.963520 10.046328 38 H 4.577036 12.501057 9.261616 8.836084 11.402350 39 H 2.671658 14.634848 11.600106 11.016288 13.111404 40 H 2.674216 13.300091 11.371111 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882153 8.945372 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492069 10.401450 8.886595 43 H 3.318041 6.064244 7.698163 9.807366 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682322 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661881145 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000014 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2424 2267. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3200 998. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000877 0.000000117 0.000000272 2 9 -0.000001380 -0.000001461 0.000000695 3 9 -0.000001320 -0.000000083 -0.000000599 4 8 -0.000000014 -0.000000105 0.000000065 5 1 0.000000029 -0.000000363 0.000000354 6 7 -0.000000920 0.000000135 -0.000000557 7 7 -0.000001330 0.000000186 -0.000000803 8 7 -0.000000778 0.000000262 -0.000000578 9 7 0.000000441 0.000000182 0.000000058 10 7 0.000001916 0.000000585 0.000000405 11 6 -0.000001411 0.000000101 -0.000000790 12 6 -0.000000633 0.000000244 -0.000000534 13 6 -0.000000506 0.000000384 -0.000000587 14 6 -0.000000371 -0.000000065 -0.000000157 15 6 -0.000000879 -0.000000324 -0.000000039 16 6 -0.000000929 -0.000000813 0.000000269 17 6 -0.000001356 -0.000001142 0.000000363 18 6 -0.000001730 -0.000001081 0.000000208 19 6 -0.000001688 -0.000000876 -0.000000074 20 6 -0.000001319 -0.000000353 -0.000000223 21 6 -0.000000194 0.000000083 -0.000000123 22 6 0.000000320 0.000000115 0.000000021 23 6 0.000001221 0.000000217 0.000000425 24 6 0.000000965 0.000000221 0.000000242 25 6 0.000001173 0.000000298 0.000000275 26 6 0.000001703 0.000000393 0.000000477 27 6 0.000001907 0.000000489 0.000000473 28 6 0.000001549 0.000000476 0.000000364 29 6 0.000001015 0.000000338 0.000000173 30 6 0.000000819 0.000000327 0.000000149 31 6 0.000001782 0.000000486 0.000000272 32 1 -0.000001782 0.000000031 -0.000000876 33 1 -0.000000179 0.000000299 -0.000000355 34 1 -0.000000600 -0.000000799 0.000000431 35 1 -0.000002076 -0.000001429 0.000000317 36 1 -0.000000462 0.000000078 -0.000000300 37 1 0.000001651 0.000000248 0.000000562 38 1 0.000001987 0.000000410 0.000000559 39 1 0.000002324 0.000000531 0.000000609 40 1 0.000000756 0.000000344 0.000000031 41 1 0.000000413 0.000000228 -0.000000017 42 1 -0.000000804 0.000000460 -0.000000795 43 1 -0.000000189 0.000000628 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000016 Search for a local minimum. Step number 212 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 Trust test= 0.00D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.75173241D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 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D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.234346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198782 5.352530 7.722978 2 9 0 -0.353018 7.413167 1.487250 3 9 0 2.966466 10.152438 4.811432 4 8 0 2.742689 5.923941 5.048033 5 1 0 1.796862 5.734406 4.989638 6 7 0 5.148898 6.094976 1.614908 7 7 0 4.904319 8.154304 2.517146 8 7 0 4.749819 7.200356 3.460387 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115161 9.158092 15.936220 11 6 0 5.141989 7.441104 1.432342 12 6 0 4.893847 5.982655 2.904676 13 6 0 4.426360 7.547102 4.820149 14 6 0 2.929923 7.315456 5.138502 15 6 0 2.021645 8.094501 4.130968 16 6 0 1.198408 7.391232 3.246304 17 6 0 0.432558 8.101839 2.334551 18 6 0 0.407867 9.498271 2.323066 19 6 0 1.253136 10.183148 3.174626 20 6 0 2.054956 9.486349 4.035990 21 6 0 2.579147 7.838789 6.473703 22 6 0 2.214449 7.117885 7.595909 23 6 0 1.759242 5.500523 9.343259 24 6 0 1.640889 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061506 6.428832 12.130133 27 6 0 0.705978 6.897850 13.384429 28 6 0 0.550901 8.274387 13.592691 29 6 0 0.755637 9.173219 12.537140 30 6 0 1.110412 8.693788 11.287467 31 6 0 0.183578 8.762084 14.885458 32 1 0 5.323333 7.910844 0.475004 33 1 0 4.805647 5.068005 3.472754 34 1 0 1.178594 6.308536 3.205821 35 1 0 -0.319254 9.997041 1.682652 36 1 0 2.596129 8.916410 6.601153 37 1 0 1.599211 4.618043 9.947930 38 1 0 1.181575 5.359943 11.990859 39 1 0 0.549153 6.204890 14.203641 40 1 0 0.635232 10.238393 12.701894 41 1 0 1.270319 9.380668 10.464044 42 1 0 4.681292 8.595157 4.962325 43 1 0 5.015468 6.929210 5.502409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045723 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823703 5.659064 5.607475 4.195884 4.770215 7 N 6.501581 5.408287 3.607155 4.006564 4.650313 8 N 5.300182 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604859 4.749090 4.200895 4.252277 10 N 9.343125 14.555895 11.586460 11.712372 11.627774 11 C 7.252359 5.495352 4.847936 4.596917 5.172721 12 C 5.556659 5.620058 4.973691 3.037253 3.741658 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019727 2.345564 3.633169 2.789978 2.478393 17 C 6.301856 1.345108 4.093970 4.176474 3.809928 18 C 7.039431 2.371748 3.628544 5.064847 4.817322 19 C 6.701986 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392891 2.691253 22 C 1.769992 6.632857 4.186568 2.862903 2.980108 23 C 1.685351 8.356837 6.605692 4.426671 4.360062 24 C 2.559463 8.496006 6.070922 4.893696 4.867577 25 C 3.989952 9.716631 7.075313 6.352774 6.303236 26 C 4.677054 10.781500 8.429561 7.296398 7.211771 27 C 6.055452 11.955328 9.444492 8.636676 8.544948 28 C 6.760643 12.169653 9.299061 9.129058 9.056293 29 C 6.313199 11.243974 8.095258 8.401958 8.359089 30 C 5.005410 9.991289 6.892868 7.019039 6.992267 31 C 8.184572 13.476627 10.543412 10.553626 10.473622 32 H 8.297042 5.787339 5.420717 5.614277 6.128197 33 H 4.994107 6.004484 5.570108 2.733116 3.434794 34 H 4.728577 2.553337 4.533217 2.447050 1.973293 35 H 8.024806 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418547 9.121788 7.673495 5.198259 5.086255 38 H 4.387434 10.811868 8.814648 7.138487 7.038174 39 H 6.741423 12.805484 10.470918 9.418900 9.309994 40 H 7.148842 11.607186 8.228088 9.035345 9.006341 41 H 4.959978 9.332155 5.951854 6.591662 6.598606 42 H 4.929370 6.230371 2.321319 3.301655 4.062582 43 H 3.917980 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033585 0.000000 10 N 15.562550 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317636 13 C 3.592256 2.429190 1.440074 4.678422 12.115599 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304211 2.948239 4.633141 12.044133 16 C 4.466330 3.853276 3.562975 5.554152 12.879489 17 C 5.175833 4.475796 4.551805 6.587130 13.653611 18 C 5.878884 4.697020 5.042466 6.827823 13.627445 19 C 5.858569 4.228431 4.604943 6.124832 12.875607 20 C 5.189945 3.492865 3.580415 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851541 1.340486 8.896646 23 C 8.459938 7.970564 6.814776 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286637 10.495427 9.453222 3.715341 4.829049 27 C 12.605783 11.717619 10.720577 4.856419 3.506366 28 C 13.013789 11.901024 11.020347 5.057156 2.591660 29 C 12.168462 10.892660 10.111040 4.213455 3.508884 30 C 10.799147 9.570962 8.760069 2.828938 4.829960 31 C 14.417883 13.252544 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010037 34 H 4.282513 4.214518 3.689688 5.763109 13.109418 35 H 6.717989 5.601587 6.056178 7.743468 14.279695 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177192 8.868226 7.660476 3.341391 7.707836 38 H 11.132847 10.555497 9.428067 4.074915 5.627906 39 H 13.403206 12.623068 11.578171 5.820033 3.487771 40 H 12.667373 11.238222 10.562431 4.851951 3.491562 41 H 10.205212 8.824008 8.118615 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989547 43 H 3.978243 3.228778 2.077004 4.574821 11.838737 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969518 3.594573 2.565990 1.398191 17 C 4.840381 4.971829 4.736706 3.836324 2.398410 18 C 5.238056 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441377 3.859026 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575139 2.567058 3.605103 23 C 8.819946 7.177294 5.635648 4.726992 5.827997 24 C 9.022445 7.606579 5.685374 4.788728 5.745950 25 C 10.386093 9.031819 7.004752 6.157928 7.020545 26 C 11.494249 9.999748 8.124570 7.291089 8.226965 27 C 12.760317 11.322590 9.360003 8.550768 9.422817 28 C 13.024843 11.762095 9.617984 8.834738 9.577037 29 C 12.064694 10.958505 8.698874 7.932127 8.569138 30 C 10.721302 9.588316 7.357758 6.558977 7.239127 31 C 14.398512 13.170079 10.990351 10.229286 10.930837 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487364 3.741656 3.832503 2.795765 2.180895 35 H 6.034951 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645527 7.894568 6.547235 5.672515 6.789790 38 H 11.467275 9.835012 8.168927 7.337271 8.364293 39 H 13.628222 12.107533 10.241298 9.438122 10.353627 40 H 12.455460 11.499242 9.150825 8.426984 8.943108 41 H 10.016156 9.045468 6.721318 5.948175 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670077 4.969519 4.258900 2.988591 22 C 4.475056 5.641383 6.060763 5.465135 4.278795 23 C 6.407978 7.592690 8.190929 7.761131 6.643897 24 C 6.518124 7.594729 7.960631 7.363569 6.287380 25 C 7.821831 8.807586 9.052851 8.396686 7.400255 26 C 8.936855 9.957307 10.296954 9.712503 8.709219 27 C 10.162062 11.118640 11.366829 10.739303 9.793538 28 C 10.404180 11.260085 11.336789 10.614734 9.749952 29 C 9.470542 10.263774 10.225160 9.429959 8.605570 30 C 8.146453 8.998033 9.027804 8.249651 7.355558 31 C 11.763461 12.570727 12.585943 11.845124 11.033475 32 H 4.996510 5.235846 5.486079 5.386820 5.083810 33 H 4.296607 5.442753 6.347401 6.234894 5.235007 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263815 8.453488 9.130962 8.773129 7.671971 38 H 8.977397 10.065948 10.544695 10.049596 9.003886 39 H 11.040479 12.020287 12.329411 11.745692 10.789649 40 H 9.890990 10.587150 10.407668 9.547444 8.813574 41 H 7.487243 8.271996 8.187379 7.333477 6.476628 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856893 10.014250 11.358258 33 H 4.651907 5.283628 6.628007 7.230449 8.675842 34 H 3.870695 4.582676 6.217571 6.558853 7.926763 35 H 6.001078 7.048106 9.122704 8.859004 9.887616 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110851 43 H 2.776042 3.502007 5.234146 5.407107 6.721358 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498062 13.747704 13.963595 12.959651 11.630608 33 H 9.529986 10.881034 11.436646 10.743298 9.373942 34 H 8.925891 10.206602 10.589884 9.770303 8.426570 35 H 11.126026 12.148566 12.065394 10.938646 9.797697 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317048 9.466563 9.573205 8.551184 7.264182 43 H 7.733752 8.983258 9.337801 8.524621 7.199312 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855331 4.163681 0.000000 34 H 11.975971 5.215708 3.842614 0.000000 35 H 13.269967 6.135912 7.332425 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818838 37 H 6.599718 10.698035 7.239585 6.963528 10.046339 38 H 4.577036 12.501047 9.261600 8.836104 11.402381 39 H 2.671658 14.634840 11.600094 11.016305 13.111433 40 H 2.674216 13.300098 11.371116 10.291474 11.063136 41 H 4.594840 10.879716 8.942916 7.882146 8.945362 42 H 10.896140 4.584381 3.830807 4.536831 6.142230 43 H 10.712058 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492051 10.401436 8.886606 43 H 3.318042 6.064236 7.698137 9.807346 9.053714 41 42 43 41 H 0.000000 42 H 6.520788 0.000000 43 H 6.682336 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660315303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000022 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1919 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.27D-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 0.000000832 0.000000135 0.000000328 2 9 -0.000001368 -0.000001473 0.000000672 3 9 -0.000001254 -0.000000028 -0.000000515 4 8 -0.000000008 -0.000000055 0.000000092 5 1 0.000000033 -0.000000374 0.000000345 6 7 -0.000001022 0.000000133 -0.000000617 7 7 -0.000001301 0.000000198 -0.000000791 8 7 -0.000000820 0.000000278 -0.000000695 9 7 0.000000448 0.000000173 0.000000043 10 7 0.000001922 0.000000573 0.000000375 11 6 -0.000001375 0.000000118 -0.000000725 12 6 -0.000000529 0.000000238 -0.000000448 13 6 -0.000000579 0.000000343 -0.000000585 14 6 -0.000000412 0.000000024 -0.000000180 15 6 -0.000000877 -0.000000539 -0.000000024 16 6 -0.000000874 -0.000000735 0.000000294 17 6 -0.000001338 -0.000001096 0.000000420 18 6 -0.000001782 -0.000001185 0.000000200 19 6 -0.000001779 -0.000000673 -0.000000166 20 6 -0.000001284 -0.000000498 -0.000000247 21 6 -0.000000174 0.000000035 -0.000000170 22 6 0.000000312 0.000000087 0.000000090 23 6 0.000001268 0.000000208 0.000000342 24 6 0.000000942 0.000000250 0.000000242 25 6 0.000001170 0.000000329 0.000000264 26 6 0.000001710 0.000000386 0.000000429 27 6 0.000001889 0.000000475 0.000000495 28 6 0.000001562 0.000000427 0.000000320 29 6 0.000001024 0.000000375 0.000000161 30 6 0.000000847 0.000000273 0.000000101 31 6 0.000001753 0.000000536 0.000000398 32 1 -0.000001787 0.000000030 -0.000000875 33 1 -0.000000176 0.000000283 -0.000000343 34 1 -0.000000613 -0.000000777 0.000000439 35 1 -0.000002060 -0.000001433 0.000000330 36 1 -0.000000465 0.000000088 -0.000000290 37 1 0.000001659 0.000000254 0.000000548 38 1 0.000001968 0.000000412 0.000000564 39 1 0.000002311 0.000000532 0.000000609 40 1 0.000000767 0.000000355 0.000000041 41 1 0.000000425 0.000000228 -0.000000006 42 1 -0.000000799 0.000000456 -0.000000806 43 1 -0.000000168 0.000000632 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000814 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 0.000000017 Search for a local minimum. Step number 213 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 6.37D-12 DEPred=-2.23D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.30559186D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06450 -0.00000 0.00000 -0.00003 -0.00003 0.06447 D82 -3.07662 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.350084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413154 1.487262 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742700 5.923939 5.048035 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749822 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334559 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253126 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838788 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061476 6.428830 12.130125 27 6 0 0.705947 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755664 9.173222 12.537144 30 6 0 1.110439 8.693790 11.287472 31 6 0 0.183574 8.762087 14.885454 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805656 5.068012 3.472750 34 1 0 1.178597 6.308529 3.205827 35 1 0 -0.319270 9.997027 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947930 38 1 0 1.181521 5.359940 11.990846 39 1 0 0.549098 6.204889 14.203627 40 1 0 0.635281 10.238398 12.701903 41 1 0 1.270369 9.380672 10.464054 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015476 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408290 3.607152 4.006565 4.650312 8 N 5.300187 5.475173 3.704112 2.859796 3.634220 9 N 2.600468 7.604852 4.749090 4.200895 4.252279 10 N 9.343125 14.555881 11.586458 11.712372 11.627775 11 C 7.252362 5.495355 4.847933 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605691 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781476 8.429561 7.296398 7.211767 27 C 6.055453 11.955305 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992272 31 C 8.184572 13.476614 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994111 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673494 5.198258 5.086254 38 H 4.387434 10.811836 8.814650 7.138487 7.038167 39 H 6.741423 12.805454 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332167 5.951849 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362254 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853278 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551806 6.587123 13.653599 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858568 4.228432 4.604944 6.124826 12.875597 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892655 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010041 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743459 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707838 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238213 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989549 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698871 7.932126 8.569136 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835026 8.168944 7.337273 8.364284 39 H 13.628231 12.107545 10.241311 9.438124 10.353617 40 H 12.455453 11.499237 9.150817 8.426982 8.943108 41 H 10.016148 9.045460 6.721307 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407970 7.592680 8.190919 7.761124 6.643893 24 C 6.518117 7.594720 7.960621 7.363562 6.287376 25 C 7.821823 8.807576 9.052840 8.396678 7.400250 26 C 8.936840 9.957287 10.296934 9.712489 8.709212 27 C 10.162048 11.118621 11.366809 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614725 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763453 12.570716 12.585930 11.845114 11.033469 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130952 8.773122 7.671967 38 H 8.977378 10.065922 10.544670 10.049579 9.003877 39 H 11.040461 12.020263 12.329386 11.745675 10.789641 40 H 9.890993 10.587154 10.407670 9.547444 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776043 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498068 13.747709 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743297 9.373940 34 H 8.925876 10.206588 10.589877 9.770303 8.426571 35 H 11.126002 12.148542 12.065379 10.938642 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317060 9.466573 9.573207 8.551179 7.264176 43 H 7.733769 8.983273 9.337807 8.524618 7.199308 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842614 0.000000 35 H 13.269952 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698037 7.239591 6.963520 10.046327 38 H 4.577035 12.501057 9.261616 8.836084 11.402349 39 H 2.671658 14.634848 11.600107 11.016288 13.111403 40 H 2.674216 13.300090 11.371111 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882154 8.945371 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492069 10.401450 8.886595 43 H 3.318041 6.064244 7.698163 9.807367 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682322 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662095767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000022 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2146 1852. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000880 0.000000114 0.000000287 2 9 -0.000001385 -0.000001463 0.000000694 3 9 -0.000001298 -0.000000057 -0.000000584 4 8 -0.000000014 -0.000000112 0.000000061 5 1 0.000000024 -0.000000368 0.000000353 6 7 -0.000000896 0.000000137 -0.000000557 7 7 -0.000001337 0.000000162 -0.000000796 8 7 -0.000000767 0.000000279 -0.000000564 9 7 0.000000442 0.000000152 0.000000064 10 7 0.000001923 0.000000578 0.000000385 11 6 -0.000001421 0.000000106 -0.000000798 12 6 -0.000000658 0.000000248 -0.000000535 13 6 -0.000000495 0.000000383 -0.000000594 14 6 -0.000000364 -0.000000046 -0.000000143 15 6 -0.000000873 -0.000000359 -0.000000037 16 6 -0.000000930 -0.000000803 0.000000273 17 6 -0.000001355 -0.000001157 0.000000364 18 6 -0.000001756 -0.000001140 0.000000174 19 6 -0.000001692 -0.000000739 -0.000000081 20 6 -0.000001318 -0.000000427 -0.000000205 21 6 -0.000000204 0.000000075 -0.000000108 22 6 0.000000320 0.000000136 0.000000012 23 6 0.000001218 0.000000223 0.000000423 24 6 0.000000972 0.000000233 0.000000219 25 6 0.000001172 0.000000291 0.000000280 26 6 0.000001704 0.000000403 0.000000468 27 6 0.000001913 0.000000453 0.000000456 28 6 0.000001558 0.000000466 0.000000336 29 6 0.000001025 0.000000351 0.000000140 30 6 0.000000820 0.000000319 0.000000146 31 6 0.000001758 0.000000515 0.000000349 32 1 -0.000001782 0.000000030 -0.000000877 33 1 -0.000000179 0.000000295 -0.000000357 34 1 -0.000000598 -0.000000797 0.000000429 35 1 -0.000002075 -0.000001420 0.000000318 36 1 -0.000000461 0.000000069 -0.000000301 37 1 0.000001651 0.000000260 0.000000557 38 1 0.000001983 0.000000414 0.000000561 39 1 0.000002318 0.000000531 0.000000618 40 1 0.000000756 0.000000353 0.000000039 41 1 0.000000415 0.000000226 -0.000000011 42 1 -0.000000804 0.000000459 -0.000000793 43 1 -0.000000193 0.000000629 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 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 214 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -4.09D-12 DEPred=-2.35D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.98450558D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001059 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00001 0.00001 -3.08788 D80 0.05417 0.00000 0.00000 0.00001 0.00001 0.05418 D81 0.06447 0.00000 0.00000 0.00002 0.00002 0.06449 D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.405140D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198785 5.352530 7.722978 2 9 0 -0.353021 7.413162 1.487255 3 9 0 2.966464 10.152438 4.811432 4 8 0 2.742693 5.923940 5.048034 5 1 0 1.796867 5.734405 4.989638 6 7 0 5.148898 6.094979 1.614906 7 7 0 4.904318 8.154306 2.517144 8 7 0 4.749820 7.200358 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115163 9.158093 15.936219 11 6 0 5.141987 7.441107 1.432340 12 6 0 4.893849 5.982658 2.904675 13 6 0 4.426361 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391229 3.246306 17 6 0 0.432555 8.101835 2.334554 18 6 0 0.407863 9.498267 2.323069 19 6 0 1.253132 10.183146 3.174628 20 6 0 2.054954 9.486348 4.035991 21 6 0 2.579149 7.838789 6.473703 22 6 0 2.214451 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343259 24 6 0 1.640889 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061495 6.428831 12.130130 27 6 0 0.705966 6.897850 13.384426 28 6 0 0.550900 8.274388 13.592690 29 6 0 0.755647 9.173220 12.537142 30 6 0 1.110422 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323331 7.910847 0.475002 33 1 0 4.805650 5.068008 3.472753 34 1 0 1.178595 6.308533 3.205823 35 1 0 -0.319260 9.997036 1.682656 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599213 4.618043 9.947930 38 1 0 1.181554 5.359942 11.990854 39 1 0 0.549132 6.204890 14.203635 40 1 0 0.635251 10.238394 12.701898 41 1 0 1.270338 9.380670 10.464048 42 1 0 4.681293 8.595159 4.962323 43 1 0 5.015471 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045720 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659064 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006565 4.650312 8 N 5.300184 5.475172 3.704114 2.859795 3.634221 9 N 2.600468 7.604857 4.749090 4.200895 4.252278 10 N 9.343125 14.555890 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847935 4.596917 5.172720 12 C 5.556661 5.620059 4.973691 3.037253 3.741657 13 C 4.266694 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301854 1.345108 4.093970 4.176474 3.809927 18 C 7.039428 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632855 4.186568 2.862903 2.980108 23 C 1.685351 8.356833 6.605692 4.426671 4.360061 24 C 2.559463 8.496002 6.070922 4.893696 4.867577 25 C 3.989952 9.716626 7.075312 6.352774 6.303237 26 C 4.677054 10.781491 8.429561 7.296398 7.211769 27 C 6.055452 11.955320 9.444492 8.636676 8.544947 28 C 6.760643 12.169648 9.299061 9.129058 9.056293 29 C 6.313199 11.243974 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992269 31 C 8.184572 13.476622 10.543412 10.553626 10.473623 32 H 8.297043 5.787340 5.420716 5.614277 6.128196 33 H 4.994108 6.004485 5.570107 2.733116 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121783 7.673495 5.198258 5.086255 38 H 4.387434 10.811856 8.814648 7.138487 7.038171 39 H 6.741423 12.805473 10.470918 9.418900 9.309991 40 H 7.148842 11.607189 8.228086 9.035345 9.006343 41 H 4.959978 9.332159 5.951852 6.591663 6.598609 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917982 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466330 3.853277 3.562975 5.554150 12.879486 17 C 5.175834 4.475797 4.551805 6.587128 13.653606 18 C 5.878884 4.697021 5.042466 6.827820 13.627440 19 C 5.858569 4.228432 4.604944 6.124830 12.875604 20 C 5.189944 3.492865 3.580415 5.033290 12.100934 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459939 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286640 10.495430 9.453225 3.715341 4.829049 27 C 12.605786 11.717621 10.720580 4.856419 3.506366 28 C 13.013789 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799146 9.570960 8.760068 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010039 34 H 4.282514 4.214519 3.689689 5.763107 13.109416 35 H 6.717990 5.601588 6.056178 7.743465 14.279689 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660477 3.341391 7.707837 38 H 11.132852 10.555502 9.428072 4.074915 5.627906 39 H 13.403209 12.623072 11.578176 5.820033 3.487771 40 H 12.667371 11.238219 10.562428 4.851950 3.491562 41 H 10.205210 8.824005 8.118611 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840382 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575140 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726992 5.827996 24 C 9.022446 7.606580 5.685375 4.788728 5.745949 25 C 10.386093 9.031820 7.004754 6.157928 7.020544 26 C 11.494251 9.999751 8.124573 7.291089 8.226962 27 C 12.760319 11.322593 9.360006 8.550768 9.422814 28 C 13.024843 11.762096 9.617985 8.834738 9.577035 29 C 12.064692 10.958504 8.698873 7.932127 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894570 6.547237 5.672515 6.789788 38 H 11.467279 9.835017 8.168934 7.337272 8.364290 39 H 13.628225 12.107537 10.241303 9.438123 10.353623 40 H 12.455457 11.499240 9.150822 8.426983 8.943108 41 H 10.016153 9.045465 6.721314 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475054 5.641381 6.060761 5.465134 4.278794 23 C 6.407975 7.592686 8.190926 7.761129 6.643895 24 C 6.518121 7.594725 7.960628 7.363566 6.287378 25 C 7.821828 8.807582 9.052847 8.396683 7.400253 26 C 8.936849 9.957299 10.296946 9.712498 8.709216 27 C 10.162056 11.118633 11.366822 10.739298 9.793535 28 C 10.404177 11.260080 11.336785 10.614731 9.749950 29 C 9.470541 10.263774 10.225159 9.429958 8.605569 30 C 8.146453 8.998033 9.027803 8.249651 7.355557 31 C 11.763458 12.570723 12.585938 11.845120 11.033473 32 H 4.996511 5.235847 5.486080 5.386820 5.083810 33 H 4.296607 5.442753 6.347401 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263812 8.453484 9.130958 8.773127 7.671969 38 H 8.977390 10.065938 10.544686 10.049590 9.003883 39 H 11.040472 12.020278 12.329401 11.745686 10.789646 40 H 9.890991 10.587152 10.407669 9.547444 8.813573 41 H 7.487246 8.272000 8.187382 7.333479 6.476628 42 H 4.065053 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628009 7.230451 8.675843 34 H 3.870694 4.582675 6.217569 6.558851 7.926760 35 H 6.001078 7.048103 9.122700 8.858999 9.887611 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110853 43 H 2.776042 3.502008 5.234149 5.407109 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498064 13.747706 13.963595 12.959649 11.630607 33 H 9.529990 10.881038 11.436647 10.743297 9.373941 34 H 8.925885 10.206597 10.589882 9.770303 8.426570 35 H 11.126017 12.148557 12.065388 10.938645 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317052 9.466567 9.573206 8.551182 7.264179 43 H 7.733758 8.983263 9.337803 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975968 5.215709 3.842614 0.000000 35 H 13.269962 6.135913 7.332425 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698036 7.239587 6.963525 10.046335 38 H 4.577036 12.501051 9.261606 8.836097 11.402369 39 H 2.671658 14.634843 11.600098 11.016299 13.111422 40 H 2.674216 13.300095 11.371114 10.291475 11.063138 41 H 4.594840 10.879713 8.942913 7.882149 8.945366 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712060 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110379 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492057 10.401441 8.886601 43 H 3.318042 6.064239 7.698147 9.807354 9.053710 41 42 43 41 H 0.000000 42 H 6.520783 0.000000 43 H 6.682330 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660933845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1700 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3220 1005. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000837 0.000000117 0.000000329 2 9 -0.000001368 -0.000001469 0.000000679 3 9 -0.000001277 -0.000000041 -0.000000540 4 8 -0.000000007 -0.000000078 0.000000084 5 1 0.000000033 -0.000000368 0.000000346 6 7 -0.000001006 0.000000134 -0.000000591 7 7 -0.000001303 0.000000207 -0.000000801 8 7 -0.000000815 0.000000270 -0.000000662 9 7 0.000000443 0.000000139 0.000000067 10 7 0.000001927 0.000000570 0.000000362 11 6 -0.000001384 0.000000113 -0.000000740 12 6 -0.000000544 0.000000229 -0.000000478 13 6 -0.000000561 0.000000352 -0.000000587 14 6 -0.000000405 0.000000005 -0.000000162 15 6 -0.000000865 -0.000000500 -0.000000016 16 6 -0.000000893 -0.000000750 0.000000281 17 6 -0.000001353 -0.000001125 0.000000400 18 6 -0.000001791 -0.000001206 0.000000185 19 6 -0.000001755 -0.000000622 -0.000000141 20 6 -0.000001263 -0.000000494 -0.000000222 21 6 -0.000000184 0.000000039 -0.000000153 22 6 0.000000313 0.000000113 0.000000082 23 6 0.000001260 0.000000230 0.000000357 24 6 0.000000947 0.000000260 0.000000224 25 6 0.000001172 0.000000313 0.000000267 26 6 0.000001713 0.000000405 0.000000402 27 6 0.000001901 0.000000398 0.000000469 28 6 0.000001573 0.000000423 0.000000283 29 6 0.000001039 0.000000414 0.000000102 30 6 0.000000849 0.000000253 0.000000099 31 6 0.000001721 0.000000573 0.000000500 32 1 -0.000001786 0.000000031 -0.000000874 33 1 -0.000000176 0.000000289 -0.000000346 34 1 -0.000000609 -0.000000786 0.000000437 35 1 -0.000002065 -0.000001424 0.000000325 36 1 -0.000000464 0.000000085 -0.000000294 37 1 0.000001660 0.000000265 0.000000540 38 1 0.000001964 0.000000421 0.000000570 39 1 0.000002303 0.000000533 0.000000625 40 1 0.000000766 0.000000363 0.000000054 41 1 0.000000426 0.000000229 0.000000002 42 1 -0.000000799 0.000000461 -0.000000804 43 1 -0.000000173 0.000000631 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000814 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 215 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 Trust test= 0.00D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.46308573D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 -0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00003 -0.00003 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06449 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.021742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198794 5.352530 7.722980 2 9 0 -0.353030 7.413144 1.487270 3 9 0 2.966459 10.152437 4.811429 4 8 0 2.742708 5.923939 5.048037 5 1 0 1.796883 5.734399 4.989639 6 7 0 5.148899 6.094989 1.614900 7 7 0 4.904315 8.154316 2.517139 8 7 0 4.749823 7.200367 3.460380 9 7 0 1.889752 7.722705 8.747284 10 7 0 -0.115170 9.158098 15.936214 11 6 0 5.141983 7.441118 1.432334 12 6 0 4.893855 5.982667 2.904670 13 6 0 4.426367 7.547111 4.820144 14 6 0 2.929934 7.315455 5.138504 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198406 7.391219 3.246314 17 6 0 0.432547 8.101821 2.334565 18 6 0 0.407848 9.498253 2.323080 19 6 0 1.253119 10.183137 3.174634 20 6 0 2.054948 9.486342 4.035993 21 6 0 2.579157 7.838788 6.473704 22 6 0 2.214459 7.117884 7.595911 23 6 0 1.759250 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061455 6.428830 12.130119 27 6 0 0.705925 6.897849 13.384414 28 6 0 0.550896 8.274390 13.592687 29 6 0 0.755682 9.173225 12.537147 30 6 0 1.110459 8.693792 11.287475 31 6 0 0.183570 8.762088 14.885452 32 1 0 5.323321 7.910859 0.474996 33 1 0 4.805662 5.068017 3.472748 34 1 0 1.178598 6.308523 3.205832 35 1 0 -0.319280 9.997018 1.682671 36 1 0 2.596137 8.916409 6.601154 37 1 0 1.599221 4.618042 9.947930 38 1 0 1.181483 5.359938 11.990837 39 1 0 0.549060 6.204888 14.203616 40 1 0 0.635315 10.238401 12.701910 41 1 0 1.270405 9.380674 10.464062 42 1 0 4.681294 8.595167 4.962318 43 1 0 5.015482 6.929223 5.502402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045709 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439245 4.573700 0.966396 0.000000 6 N 6.823709 5.659067 5.607470 4.195884 4.770210 7 N 6.501586 5.408293 3.607151 4.006565 4.650311 8 N 5.300189 5.475175 3.704111 2.859796 3.634220 9 N 2.600468 7.604847 4.749090 4.200895 4.252279 10 N 9.343126 14.555872 11.586457 11.712372 11.627775 11 C 7.252364 5.495358 4.847931 4.596918 5.172717 12 C 5.556666 5.620061 4.973688 3.037253 3.741654 13 C 4.266699 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618354 2.364492 2.464193 2.521483 16 C 5.019718 2.345564 3.633169 2.789979 2.478389 17 C 6.301845 1.345108 4.093970 4.176475 3.809924 18 C 7.039420 2.371748 3.628544 5.064848 4.817318 19 C 6.701979 3.619360 2.369721 4.885620 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800294 2.875088 2.392890 2.691256 22 C 1.769991 6.632847 4.186568 2.862903 2.980109 23 C 1.685351 8.356819 6.605691 4.426671 4.360060 24 C 2.559463 8.495988 6.070922 4.893696 4.867577 25 C 3.989952 9.716611 7.075311 6.352774 6.303237 26 C 4.677054 10.781459 8.429562 7.296397 7.211764 27 C 6.055453 11.955289 9.444492 8.636676 8.544943 28 C 6.760643 12.169632 9.299059 9.129058 9.056294 29 C 6.313200 11.243972 8.095253 8.401958 8.359097 30 C 5.005410 9.991290 6.892863 7.019039 6.992276 31 C 8.184573 13.476604 10.543410 10.553626 10.473624 32 H 8.297047 5.787346 5.420712 5.614278 6.128193 33 H 4.994115 6.004486 5.570105 2.733115 3.434790 34 H 4.728567 2.553336 4.533217 2.447052 1.973287 35 H 8.024793 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121767 7.673494 5.198258 5.086253 38 H 4.387434 10.811813 8.814652 7.138487 7.038161 39 H 6.741423 12.805433 10.470919 9.418899 9.309983 40 H 7.148842 11.607197 8.228081 9.035345 9.006353 41 H 4.959978 9.332175 5.951847 6.591663 6.598621 42 H 4.929377 6.230373 2.321317 3.301655 4.062582 43 H 3.917992 6.721338 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796213 14.317641 13 C 3.592256 2.429190 1.440074 4.678426 12.115604 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304213 2.948239 4.633136 12.044125 16 C 4.466332 3.853280 3.562978 5.554143 12.879476 17 C 5.175835 4.475801 4.551808 6.587119 13.653591 18 C 5.878885 4.697025 5.042468 6.827811 13.627423 19 C 5.858569 4.228433 4.604944 6.124823 12.875591 20 C 5.189942 3.492864 3.580414 5.033286 12.100927 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740159 5.839814 4.851544 1.340486 8.896646 23 C 8.459944 7.970569 6.814783 2.304412 7.769064 24 C 8.869264 8.021128 7.003905 1.338563 6.855551 25 C 10.291821 9.329589 8.367549 2.436251 5.384959 26 C 11.286650 10.495439 9.453237 3.715341 4.829049 27 C 12.605795 11.717630 10.720591 4.856419 3.506366 28 C 13.013793 11.901026 11.020352 5.057156 2.591660 29 C 12.168458 10.892653 10.111035 4.213453 3.508884 30 C 10.799143 9.570954 8.760063 2.828936 4.829961 31 C 14.417887 13.252546 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585638 14.010044 34 H 4.282517 4.214524 3.689692 5.763101 13.109406 35 H 6.717991 5.601592 6.056180 7.743454 14.279669 36 H 6.272139 4.752646 4.177035 2.555344 9.723834 37 H 9.177199 8.868231 7.660482 3.341391 7.707840 38 H 11.132868 10.555519 9.428092 4.074917 5.627906 39 H 13.403223 12.623085 11.578191 5.820034 3.487771 40 H 12.667363 11.238208 10.562419 4.851949 3.491562 41 H 10.205200 8.823992 8.118599 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978243 3.228777 2.077004 4.574829 11.838746 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341061 3.969519 3.594575 2.565990 1.398191 17 C 4.840386 4.971831 4.736708 3.836324 2.398410 18 C 5.238060 5.729036 5.117693 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575143 2.567058 3.605098 23 C 8.819951 7.177302 5.635656 4.726992 5.827990 24 C 9.022449 7.606585 5.685380 4.788728 5.745943 25 C 10.386096 9.031825 7.004759 6.157928 7.020538 26 C 11.494261 9.999763 8.124587 7.291091 8.226952 27 C 12.760327 11.322604 9.360019 8.550769 9.422804 28 C 13.024845 11.762100 9.617989 8.834738 9.577029 29 C 12.064688 10.958502 8.698868 7.932125 8.569135 30 C 10.721296 9.588311 7.357751 6.558975 7.239126 31 C 14.398514 13.170084 10.990356 10.229285 10.930829 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164562 34 H 4.487370 3.741660 3.832506 2.795766 2.180895 35 H 6.034956 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645532 7.894576 6.547243 5.672514 6.789782 38 H 11.467295 9.835036 8.168955 7.337275 8.364277 39 H 13.628237 12.107553 10.241320 9.438124 10.353611 40 H 12.455448 11.499233 9.150811 8.426980 8.943109 41 H 10.016142 9.045455 6.721299 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670074 4.969516 4.258898 2.988589 22 C 4.475049 5.641374 6.060754 5.465129 4.278791 23 C 6.407965 7.592674 8.190913 7.761120 6.643890 24 C 6.518112 7.594713 7.960615 7.363557 6.287373 25 C 7.821818 8.807569 9.052833 8.396673 7.400248 26 C 8.936830 9.957273 10.296920 9.712480 8.709207 27 C 10.162038 11.118608 11.366796 10.739280 9.793525 28 C 10.404167 11.260066 11.336769 10.614719 9.749944 29 C 9.470540 10.263771 10.225155 9.429953 8.605566 30 C 8.146453 8.998032 9.027801 8.249648 7.355555 31 C 11.763448 12.570708 12.585922 11.845108 11.033466 32 H 4.996514 5.235851 5.486083 5.386821 5.083808 33 H 4.296608 5.442754 6.347401 6.234893 5.235004 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682865 37 H 7.263802 8.453471 9.130945 8.773118 7.671964 38 H 8.977364 10.065903 10.544652 10.049568 9.003871 39 H 11.040448 12.020246 12.329369 11.745664 10.789635 40 H 9.890996 10.587158 10.407673 9.547446 8.813573 41 H 7.487255 8.272012 8.187393 7.333485 6.476631 42 H 4.065054 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283631 6.628016 7.230457 8.675849 34 H 3.870693 4.582670 6.217559 6.558842 7.926751 35 H 6.001075 7.048096 9.122685 8.858985 9.887594 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624226 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108012 5.916502 7.110858 43 H 2.776043 3.502014 5.234159 5.407118 6.721370 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498072 13.747713 13.963596 12.959644 11.630602 33 H 9.530004 10.881050 11.436653 10.743296 9.373939 34 H 8.925866 10.206579 10.589872 9.770302 8.426571 35 H 11.125986 12.148526 12.065369 10.938640 9.797695 36 H 6.254019 7.325305 7.312778 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874470 3.395564 2.146080 1.084159 42 H 8.317067 9.466580 9.573209 8.551176 7.264172 43 H 7.733780 8.983283 9.337811 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855338 4.163681 0.000000 34 H 11.975959 5.215714 3.842616 0.000000 35 H 13.269942 6.135918 7.332426 4.262470 0.000000 36 H 8.629826 6.780743 5.429461 4.509844 5.818836 37 H 6.599721 10.698039 7.239594 6.963514 10.046320 38 H 4.577035 12.501064 9.261627 8.836070 11.402328 39 H 2.671658 14.634853 11.600115 11.016275 13.111382 40 H 2.674216 13.300086 11.371108 10.291481 11.063143 41 H 4.594840 10.879702 8.942904 7.882159 8.945379 42 H 10.896144 4.584380 3.830807 4.536834 6.142232 43 H 10.712068 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610478 2.213229 0.000000 39 H 8.327083 4.661736 2.451590 0.000000 40 H 6.543065 6.332611 4.960174 4.304857 0.000000 41 H 4.110373 4.801789 4.301775 4.958853 2.479314 42 H 2.671489 7.083292 8.492082 10.401461 8.886587 43 H 3.318041 6.064249 7.698181 9.807381 9.053697 41 42 43 41 H 0.000000 42 H 6.520764 0.000000 43 H 6.682311 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662957022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000030 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2685 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2475 1675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000892 0.000000102 0.000000259 2 9 -0.000001379 -0.000001451 0.000000709 3 9 -0.000001307 -0.000000069 -0.000000599 4 8 -0.000000007 -0.000000113 0.000000059 5 1 0.000000013 -0.000000372 0.000000355 6 7 -0.000000881 0.000000150 -0.000000547 7 7 -0.000001340 0.000000160 -0.000000808 8 7 -0.000000762 0.000000283 -0.000000529 9 7 0.000000446 0.000000189 0.000000049 10 7 0.000001921 0.000000581 0.000000391 11 6 -0.000001427 0.000000094 -0.000000806 12 6 -0.000000670 0.000000245 -0.000000567 13 6 -0.000000493 0.000000391 -0.000000601 14 6 -0.000000344 -0.000000047 -0.000000160 15 6 -0.000000895 -0.000000320 -0.000000055 16 6 -0.000000934 -0.000000819 0.000000279 17 6 -0.000001352 -0.000001134 0.000000349 18 6 -0.000001715 -0.000001064 0.000000215 19 6 -0.000001707 -0.000000914 -0.000000099 20 6 -0.000001343 -0.000000357 -0.000000215 21 6 -0.000000199 0.000000080 -0.000000126 22 6 0.000000316 0.000000137 0.000000011 23 6 0.000001209 0.000000207 0.000000450 24 6 0.000000970 0.000000210 0.000000239 25 6 0.000001170 0.000000298 0.000000287 26 6 0.000001696 0.000000403 0.000000493 27 6 0.000001909 0.000000488 0.000000469 28 6 0.000001554 0.000000473 0.000000354 29 6 0.000001018 0.000000330 0.000000169 30 6 0.000000816 0.000000334 0.000000159 31 6 0.000001775 0.000000489 0.000000282 32 1 -0.000001781 0.000000029 -0.000000872 33 1 -0.000000180 0.000000292 -0.000000353 34 1 -0.000000594 -0.000000797 0.000000428 35 1 -0.000002066 -0.000001432 0.000000326 36 1 -0.000000461 0.000000080 -0.000000301 37 1 0.000001646 0.000000246 0.000000568 38 1 0.000001991 0.000000404 0.000000559 39 1 0.000002324 0.000000535 0.000000613 40 1 0.000000752 0.000000348 0.000000036 41 1 0.000000411 0.000000230 -0.000000019 42 1 -0.000000804 0.000000460 -0.000000790 43 1 -0.000000192 0.000000622 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000815 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 0.000000021 Search for a local minimum. Step number 216 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.41D-11 DEPred=-4.02D-12 R= 5.99D+00 Trust test= 5.99D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.30679542D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 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0.00003 0.06448 D82 -3.07666 0.00000 0.00000 0.00003 0.00003 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-3.323864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413161 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989639 6 7 0 5.148899 6.094980 1.614906 7 7 0 4.904317 8.154307 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547104 4.820147 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101834 2.334555 18 6 0 0.407861 9.498266 2.323070 19 6 0 1.253131 10.183145 3.174628 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061490 6.428831 12.130128 27 6 0 0.705962 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755651 9.173221 12.537142 30 6 0 1.110427 8.693789 11.287469 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475002 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997034 1.682658 36 1 0 2.596131 8.916410 6.601153 37 1 0 1.599215 4.618043 9.947930 38 1 0 1.181547 5.359942 11.990852 39 1 0 0.549124 6.204889 14.203633 40 1 0 0.635258 10.238395 12.701899 41 1 0 1.270346 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659066 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006564 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634222 9 N 2.600468 7.604856 4.749090 4.200895 4.252278 10 N 9.343125 14.555888 11.586460 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596917 5.172720 12 C 5.556661 5.620060 4.973690 3.037253 3.741658 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301854 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392891 2.691254 22 C 1.769992 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716625 7.075312 6.352774 6.303236 26 C 4.677054 10.781488 8.429561 7.296398 7.211768 27 C 6.055452 11.955317 9.444492 8.636676 8.544946 28 C 6.760643 12.169647 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476620 10.543412 10.553626 10.473622 32 H 8.297044 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004486 5.570107 2.733116 3.434794 34 H 4.728575 2.553337 4.533217 2.447051 1.973292 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198259 5.086254 38 H 4.387434 10.811852 8.814649 7.138487 7.038170 39 H 6.741423 12.805469 10.470918 9.418900 9.309990 40 H 7.148842 11.607190 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598610 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466331 3.853277 3.562976 5.554149 12.879485 17 C 5.175835 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697021 5.042467 6.827820 13.627438 19 C 5.858569 4.228432 4.604944 6.124829 12.875603 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495431 9.453226 3.715341 4.829049 27 C 12.605787 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214519 3.689689 5.763107 13.109415 35 H 6.717990 5.601588 6.056179 7.743464 14.279687 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660478 3.341391 7.707837 38 H 11.132854 10.555504 9.428074 4.074916 5.627906 39 H 13.403211 12.623073 11.578177 5.820033 3.487771 40 H 12.667370 11.238218 10.562427 4.851950 3.491562 41 H 10.205209 8.824003 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575141 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726993 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004754 6.157928 7.020543 26 C 11.494253 9.999753 8.124575 7.291090 8.226961 27 C 12.760320 11.322594 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357755 6.558977 7.239127 31 C 14.398513 13.170081 10.990353 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547237 5.672515 6.789788 38 H 11.467281 9.835019 8.168936 7.337272 8.364288 39 H 13.628227 12.107539 10.241304 9.438123 10.353622 40 H 12.455456 11.499240 9.150821 8.426983 8.943108 41 H 10.016152 9.045464 6.721312 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060761 5.465134 4.278794 23 C 6.407975 7.592685 8.190925 7.761128 6.643895 24 C 6.518121 7.594725 7.960627 7.363565 6.287378 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936847 9.957297 10.296944 9.712496 8.709216 27 C 10.162054 11.118630 11.366819 10.739297 9.793534 28 C 10.404176 11.260079 11.336784 10.614730 9.749950 29 C 9.470541 10.263774 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249651 7.355557 31 C 11.763457 12.570722 12.585937 11.845119 11.033472 32 H 4.996511 5.235847 5.486081 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453483 9.130958 8.773127 7.671969 38 H 8.977387 10.065935 10.544682 10.049588 9.003882 39 H 11.040470 12.020275 12.329398 11.745684 10.789645 40 H 9.890992 10.587153 10.407670 9.547445 8.813573 41 H 7.487247 8.272001 8.187384 7.333480 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926760 35 H 6.001077 7.048103 9.122699 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502008 5.234149 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881039 11.436648 10.743297 9.373941 34 H 8.925883 10.206595 10.589881 9.770303 8.426570 35 H 11.126014 12.148554 12.065387 10.938644 9.797697 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264179 43 H 7.733760 8.983266 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269960 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046334 38 H 4.577036 12.501052 9.261609 8.836094 11.402365 39 H 2.671658 14.634844 11.600100 11.016296 13.111418 40 H 2.674216 13.300094 11.371114 10.291476 11.063139 41 H 4.594840 10.879712 8.942912 7.882150 8.945368 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492060 10.401443 8.886600 43 H 3.318042 6.064240 7.698151 9.807357 9.053709 41 42 43 41 H 0.000000 42 H 6.520781 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660734304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000026 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2905 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1735 548. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.20D-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 0.000000831 0.000000134 0.000000305 2 9 -0.000001365 -0.000001473 0.000000673 3 9 -0.000001293 -0.000000064 -0.000000544 4 8 -0.000000010 -0.000000069 0.000000087 5 1 0.000000043 -0.000000362 0.000000347 6 7 -0.000001043 0.000000134 -0.000000596 7 7 -0.000001295 0.000000237 -0.000000805 8 7 -0.000000829 0.000000258 -0.000000704 9 7 0.000000447 0.000000192 0.000000044 10 7 0.000001917 0.000000580 0.000000390 11 6 -0.000001368 0.000000107 -0.000000719 12 6 -0.000000507 0.000000216 -0.000000463 13 6 -0.000000586 0.000000350 -0.000000581 14 6 -0.000000420 -0.000000006 -0.000000172 15 6 -0.000000865 -0.000000467 -0.000000018 16 6 -0.000000885 -0.000000764 0.000000283 17 6 -0.000001357 -0.000001098 0.000000401 18 6 -0.000001755 -0.000001118 0.000000226 19 6 -0.000001753 -0.000000810 -0.000000132 20 6 -0.000001275 -0.000000405 -0.000000260 21 6 -0.000000168 0.000000045 -0.000000176 22 6 0.000000316 0.000000077 0.000000089 23 6 0.000001270 0.000000215 0.000000356 24 6 0.000000934 0.000000235 0.000000265 25 6 0.000001170 0.000000328 0.000000265 26 6 0.000001712 0.000000387 0.000000419 27 6 0.000001889 0.000000468 0.000000497 28 6 0.000001561 0.000000434 0.000000324 29 6 0.000001022 0.000000385 0.000000162 30 6 0.000000847 0.000000268 0.000000102 31 6 0.000001760 0.000000528 0.000000377 32 1 -0.000001788 0.000000032 -0.000000871 33 1 -0.000000176 0.000000292 -0.000000343 34 1 -0.000000614 -0.000000786 0.000000441 35 1 -0.000002065 -0.000001438 0.000000326 36 1 -0.000000466 0.000000095 -0.000000289 37 1 0.000001658 0.000000247 0.000000551 38 1 0.000001971 0.000000413 0.000000566 39 1 0.000002314 0.000000532 0.000000611 40 1 0.000000764 0.000000350 0.000000040 41 1 0.000000422 0.000000231 -0.000000008 42 1 -0.000000800 0.000000459 -0.000000808 43 1 -0.000000167 0.000000630 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000012 Search for a local minimum. Step number 217 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -4.09D-12 DEPred=-3.32D-12 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.39126082D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001109 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05418 -0.00000 0.00000 -0.00002 -0.00002 0.05416 D81 0.06448 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-0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-1.060788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198791 5.352530 7.722979 2 9 0 -0.353026 7.413152 1.487264 3 9 0 2.966461 10.152438 4.811430 4 8 0 2.742702 5.923939 5.048036 5 1 0 1.796876 5.734401 4.989639 6 7 0 5.148899 6.094985 1.614903 7 7 0 4.904316 8.154312 2.517141 8 7 0 4.749822 7.200363 3.460382 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158096 15.936216 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893853 5.982663 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391223 3.246311 17 6 0 0.432550 8.101827 2.334561 18 6 0 0.407854 9.498259 2.323076 19 6 0 1.253124 10.183140 3.174631 20 6 0 2.054951 9.486344 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759248 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061471 6.428830 12.130123 27 6 0 0.705941 6.897849 13.384419 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755668 9.173223 12.537145 30 6 0 1.110444 8.693790 11.287473 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323325 7.910854 0.474999 33 1 0 4.805657 5.068013 3.472750 34 1 0 1.178597 6.308527 3.205829 35 1 0 -0.319272 9.997025 1.682665 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181511 5.359940 11.990844 39 1 0 0.549089 6.204888 14.203624 40 1 0 0.635289 10.238398 12.701905 41 1 0 1.270378 9.380672 10.464056 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045713 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659066 5.607472 4.195884 4.770212 7 N 6.501585 5.408291 3.607152 4.006565 4.650311 8 N 5.300187 5.475174 3.704112 2.859795 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252278 10 N 9.343125 14.555880 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847932 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800295 2.875089 2.392890 2.691255 22 C 1.769991 6.632850 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605692 4.426671 4.360060 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716617 7.075312 6.352774 6.303237 26 C 4.677054 10.781472 8.429562 7.296398 7.211766 27 C 6.055453 11.955302 9.444492 8.636676 8.544944 28 C 6.760643 12.169639 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992273 31 C 8.184572 13.476612 10.543411 10.553626 10.473623 32 H 8.297045 5.787344 5.420714 5.614278 6.128194 33 H 4.994112 6.004485 5.570106 2.733115 3.434791 34 H 4.728570 2.553336 4.533217 2.447051 1.973289 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121774 7.673495 5.198258 5.086253 38 H 4.387434 10.811831 8.814651 7.138487 7.038165 39 H 6.741423 12.805449 10.470919 9.418900 9.309987 40 H 7.148842 11.607194 8.228083 9.035345 9.006349 41 H 4.959978 9.332169 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466331 3.853279 3.562977 5.554146 12.879480 17 C 5.175834 4.475799 4.551807 6.587123 13.653598 18 C 5.878885 4.697023 5.042467 6.827815 13.627430 19 C 5.858569 4.228432 4.604944 6.124826 12.875596 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367547 2.436251 5.384959 26 C 11.286646 10.495436 9.453232 3.715341 4.829049 27 C 12.605791 11.717626 10.720587 4.856419 3.506366 28 C 13.013791 11.901026 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111036 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829961 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282516 4.214522 3.689691 5.763104 13.109410 35 H 6.717991 5.601590 6.056180 7.743459 14.279677 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660480 3.341391 7.707839 38 H 11.132862 10.555512 9.428084 4.074916 5.627906 39 H 13.403217 12.623080 11.578185 5.820033 3.487771 40 H 12.667366 11.238212 10.562423 4.851949 3.491562 41 H 10.205204 8.823997 8.118604 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989550 43 H 3.978243 3.228778 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840385 4.971831 4.736708 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726993 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004757 6.157928 7.020540 26 C 11.494257 9.999758 8.124582 7.291090 8.226956 27 C 12.760324 11.322600 9.360014 8.550769 9.422809 28 C 13.024845 11.762099 9.617988 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932125 8.569136 30 C 10.721297 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170083 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487368 3.741659 3.832505 2.795766 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547240 5.672514 6.789785 38 H 11.467289 9.835029 8.168947 7.337274 8.364282 39 H 13.628233 12.107546 10.241313 9.438124 10.353616 40 H 12.455451 11.499236 9.150815 8.426981 8.943109 41 H 10.016146 9.045459 6.721305 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190919 7.761124 6.643893 24 C 6.518116 7.594719 7.960621 7.363561 6.287375 25 C 7.821822 8.807575 9.052838 8.396677 7.400250 26 C 8.936838 9.957284 10.296931 9.712487 8.709211 27 C 10.162045 11.118618 11.366807 10.739288 9.793529 28 C 10.404171 11.260072 11.336776 10.614724 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027803 8.249649 7.355556 31 C 11.763452 12.570714 12.585929 11.845113 11.033469 32 H 4.996513 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453476 9.130951 8.773122 7.671967 38 H 8.977375 10.065918 10.544666 10.049577 9.003876 39 H 11.040458 12.020259 12.329382 11.745673 10.789639 40 H 9.890994 10.587156 10.407672 9.547445 8.813573 41 H 7.487252 8.272007 8.187389 7.333483 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870693 4.582672 6.217563 6.558845 7.926755 35 H 6.001076 7.048099 9.122691 8.858991 9.887601 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916500 7.110856 43 H 2.776043 3.502011 5.234155 5.407115 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498069 13.747710 13.963596 12.959646 11.630604 33 H 9.529998 10.881045 11.436651 10.743296 9.373940 34 H 8.925874 10.206586 10.589876 9.770303 8.426571 35 H 11.125999 12.148539 12.065377 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268028 5.307097 4.317986 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317061 9.466575 9.573208 8.551178 7.264175 43 H 7.733771 8.983275 9.337808 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975963 5.215712 3.842615 0.000000 35 H 13.269950 6.135916 7.332426 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239591 6.963519 10.046326 38 H 4.577036 12.501059 9.261619 8.836081 11.402345 39 H 2.671658 14.634849 11.600109 11.016285 13.111399 40 H 2.674216 13.300089 11.371110 10.291479 11.063141 41 H 4.594840 10.879707 8.942907 7.882155 8.945374 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712065 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543067 6.332609 4.960174 4.304857 0.000000 41 H 4.110375 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492072 10.401453 8.886593 43 H 3.318041 6.064245 7.698168 9.807370 9.053702 41 42 43 41 H 0.000000 42 H 6.520771 0.000000 43 H 6.682319 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662017901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000014 -0.000009 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2715 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2168 1837. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000884 0.000000120 0.000000253 2 9 -0.000001382 -0.000001460 0.000000694 3 9 -0.000001296 -0.000000066 -0.000000581 4 8 -0.000000010 -0.000000089 0.000000071 5 1 0.000000021 -0.000000373 0.000000355 6 7 -0.000000909 0.000000118 -0.000000594 7 7 -0.000001337 0.000000131 -0.000000770 8 7 -0.000000773 0.000000290 -0.000000605 9 7 0.000000444 0.000000220 0.000000044 10 7 0.000001916 0.000000585 0.000000405 11 6 -0.000001413 0.000000134 -0.000000788 12 6 -0.000000646 0.000000275 -0.000000481 13 6 -0.000000503 0.000000375 -0.000000604 14 6 -0.000000359 -0.000000040 -0.000000191 15 6 -0.000000916 -0.000000340 -0.000000067 16 6 -0.000000911 -0.000000789 0.000000289 17 6 -0.000001326 -0.000001117 0.000000387 18 6 -0.000001712 -0.000001047 0.000000227 19 6 -0.000001709 -0.000000971 -0.000000099 20 6 -0.000001359 -0.000000360 -0.000000247 21 6 -0.000000184 0.000000086 -0.000000150 22 6 0.000000314 0.000000094 0.000000029 23 6 0.000001218 0.000000196 0.000000435 24 6 0.000000964 0.000000206 0.000000257 25 6 0.000001170 0.000000312 0.000000279 26 6 0.000001697 0.000000386 0.000000504 27 6 0.000001901 0.000000542 0.000000489 28 6 0.000001546 0.000000474 0.000000377 29 6 0.000001007 0.000000308 0.000000211 30 6 0.000000815 0.000000344 0.000000155 31 6 0.000001797 0.000000466 0.000000216 32 1 -0.000001780 0.000000028 -0.000000883 33 1 -0.000000178 0.000000289 -0.000000357 34 1 -0.000000601 -0.000000789 0.000000430 35 1 -0.000002068 -0.000001437 0.000000325 36 1 -0.000000462 0.000000083 -0.000000294 37 1 0.000001647 0.000000235 0.000000573 38 1 0.000001991 0.000000399 0.000000554 39 1 0.000002329 0.000000532 0.000000601 40 1 0.000000754 0.000000341 0.000000025 41 1 0.000000412 0.000000229 -0.000000024 42 1 -0.000000806 0.000000451 -0.000000791 43 1 -0.000000188 0.000000627 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002329 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000024 Search for a local minimum. Step number 218 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 4.96D-11 DEPred=-1.06D-12 R=-4.67D+01 Trust test=-4.67D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.96036071D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002161 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 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2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30229 D8 0.00243 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0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 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0.00000 0.00003 0.00003 0.06450 D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07662 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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 0.000022 0.000004 NO Predicted change in Energy=-3.806090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198781 5.352530 7.722978 2 9 0 -0.353018 7.413169 1.487250 3 9 0 2.966467 10.152438 4.811432 4 8 0 2.742688 5.923940 5.048033 5 1 0 1.796861 5.734407 4.989638 6 7 0 5.148897 6.094975 1.614908 7 7 0 4.904319 8.154303 2.517146 8 7 0 4.749819 7.200355 3.460387 9 7 0 1.889745 7.722705 8.747284 10 7 0 -0.115161 9.158092 15.936220 11 6 0 5.141989 7.441104 1.432342 12 6 0 4.893847 5.982654 2.904676 13 6 0 4.426360 7.547101 4.820149 14 6 0 2.929923 7.315456 5.138502 15 6 0 2.021645 8.094501 4.130968 16 6 0 1.198408 7.391232 3.246304 17 6 0 0.432558 8.101840 2.334550 18 6 0 0.407868 9.498272 2.323066 19 6 0 1.253137 10.183149 3.174626 20 6 0 2.054957 9.486349 4.035990 21 6 0 2.579147 7.838789 6.473703 22 6 0 2.214449 7.117885 7.595909 23 6 0 1.759242 5.500523 9.343260 24 6 0 1.640889 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061509 6.428832 12.130134 27 6 0 0.705981 6.897850 13.384430 28 6 0 0.550901 8.274387 13.592691 29 6 0 0.755634 9.173219 12.537139 30 6 0 1.110409 8.693787 11.287466 31 6 0 0.183578 8.762084 14.885458 32 1 0 5.323333 7.910844 0.475004 33 1 0 4.805646 5.068005 3.472754 34 1 0 1.178594 6.308537 3.205820 35 1 0 -0.319253 9.997042 1.682652 36 1 0 2.596129 8.916410 6.601153 37 1 0 1.599210 4.618043 9.947930 38 1 0 1.181580 5.359944 11.990861 39 1 0 0.549158 6.204891 14.203642 40 1 0 0.635227 10.238392 12.701893 41 1 0 1.270314 9.380668 10.464043 42 1 0 4.681293 8.595156 4.962325 43 1 0 5.015467 6.929208 5.502409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045723 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439251 4.573701 0.966396 0.000000 6 N 6.823704 5.659064 5.607475 4.195884 4.770216 7 N 6.501581 5.408286 3.607154 4.006564 4.650313 8 N 5.300182 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604860 4.749090 4.200896 4.252277 10 N 9.343125 14.555895 11.586460 11.712372 11.627773 11 C 7.252359 5.495352 4.847935 4.596917 5.172721 12 C 5.556660 5.620059 4.973691 3.037254 3.741659 13 C 4.266692 5.828259 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522424 3.618354 2.364493 2.464193 2.521485 16 C 5.019728 2.345564 3.633169 2.789978 2.478393 17 C 6.301857 1.345108 4.093970 4.176474 3.809929 18 C 7.039431 2.371748 3.628544 5.064847 4.817322 19 C 6.701986 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879837 21 C 2.808353 5.800298 2.875088 2.392890 2.691253 22 C 1.769992 6.632857 4.186569 2.862903 2.980108 23 C 1.685351 8.356838 6.605692 4.426671 4.360062 24 C 2.559463 8.496006 6.070923 4.893696 4.867577 25 C 3.989952 9.716631 7.075313 6.352774 6.303236 26 C 4.677054 10.781501 8.429561 7.296398 7.211771 27 C 6.055452 11.955330 9.444492 8.636677 8.544949 28 C 6.760643 12.169653 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095258 8.401958 8.359088 30 C 5.005410 9.991288 6.892868 7.019039 6.992266 31 C 8.184572 13.476627 10.543412 10.553626 10.473622 32 H 8.297042 5.787338 5.420717 5.614277 6.128197 33 H 4.994107 6.004485 5.570108 2.733117 3.434795 34 H 4.728578 2.553337 4.533217 2.447050 1.973293 35 H 8.024807 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091733 2.206359 3.374690 3.655264 37 H 2.418547 9.121788 7.673495 5.198259 5.086255 38 H 4.387434 10.811871 8.814648 7.138488 7.038175 39 H 6.741423 12.805486 10.470918 9.418900 9.309994 40 H 7.148842 11.607184 8.228088 9.035345 9.006339 41 H 4.959978 9.332152 5.951855 6.591662 6.598604 42 H 4.929370 6.230371 2.321320 3.301655 4.062582 43 H 3.917979 6.721336 3.881374 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033585 0.000000 10 N 15.562551 14.362254 13.533188 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317636 13 C 3.592256 2.429190 1.440074 4.678422 12.115599 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304211 2.948239 4.633141 12.044133 16 C 4.466330 3.853275 3.562975 5.554152 12.879489 17 C 5.175833 4.475795 4.551805 6.587131 13.653611 18 C 5.878884 4.697020 5.042466 6.827823 13.627445 19 C 5.858569 4.228431 4.604943 6.124832 12.875607 20 C 5.189945 3.492864 3.580415 5.033291 12.100936 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851541 1.340486 8.896646 23 C 8.459938 7.970564 6.814776 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384958 26 C 11.286637 10.495426 9.453221 3.715341 4.829049 27 C 12.605783 11.717618 10.720577 4.856419 3.506366 28 C 13.013789 11.901024 11.020347 5.057156 2.591660 29 C 12.168462 10.892660 10.111040 4.213455 3.508884 30 C 10.799148 9.570962 8.760070 2.828938 4.829960 31 C 14.417883 13.252544 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010038 34 H 4.282514 4.214517 3.689688 5.763109 13.109418 35 H 6.717990 5.601587 6.056178 7.743468 14.279695 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177193 8.868226 7.660476 3.341391 7.707836 38 H 11.132847 10.555496 9.428066 4.074915 5.627906 39 H 13.403205 12.623067 11.578171 5.820033 3.487771 40 H 12.667374 11.238222 10.562432 4.851951 3.491562 41 H 10.205213 8.824009 8.118616 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783285 11.989547 43 H 3.978243 3.228778 2.077004 4.574821 11.838737 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969518 3.594574 2.565990 1.398191 17 C 4.840381 4.971830 4.736706 3.836324 2.398410 18 C 5.238056 5.729035 5.117692 4.364875 2.800600 19 C 5.067300 5.565231 4.441377 3.859026 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575139 2.567058 3.605103 23 C 8.819946 7.177294 5.635648 4.726993 5.827998 24 C 9.022445 7.606579 5.685374 4.788728 5.745951 25 C 10.386093 9.031819 7.004752 6.157928 7.020546 26 C 11.494249 9.999748 8.124569 7.291089 8.226965 27 C 12.760317 11.322590 9.360003 8.550768 9.422818 28 C 13.024843 11.762095 9.617984 8.834738 9.577037 29 C 12.064694 10.958506 8.698875 7.932127 8.569138 30 C 10.721302 9.588316 7.357758 6.558978 7.239127 31 C 14.398512 13.170079 10.990351 10.229286 10.930837 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487364 3.741656 3.832503 2.795765 2.180895 35 H 6.034951 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248845 2.897711 2.194042 2.665967 37 H 9.645527 7.894569 6.547235 5.672515 6.789790 38 H 11.467274 9.835011 8.168926 7.337271 8.364294 39 H 13.628221 12.107532 10.241297 9.438123 10.353627 40 H 12.455460 11.499243 9.150826 8.426984 8.943107 41 H 10.016157 9.045469 6.721319 5.948175 6.505886 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988591 22 C 4.475056 5.641383 6.060763 5.465135 4.278795 23 C 6.407979 7.592690 8.190930 7.761132 6.643897 24 C 6.518124 7.594729 7.960631 7.363569 6.287380 25 C 7.821831 8.807586 9.052851 8.396686 7.400255 26 C 8.936856 9.957308 10.296955 9.712504 8.709220 27 C 10.162062 11.118641 11.366830 10.739304 9.793538 28 C 10.404180 11.260085 11.336790 10.614734 9.749952 29 C 9.470541 10.263774 10.225160 9.429958 8.605569 30 C 8.146453 8.998032 9.027803 8.249651 7.355558 31 C 11.763461 12.570727 12.585943 11.845124 11.033475 32 H 4.996510 5.235845 5.486079 5.386820 5.083810 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263816 8.453488 9.130963 8.773130 7.671971 38 H 8.977399 10.065950 10.544697 10.049598 9.003887 39 H 11.040480 12.020289 12.329412 11.745693 10.789650 40 H 9.890989 10.587149 10.407666 9.547443 8.813573 41 H 7.487242 8.271994 8.187377 7.333476 6.476627 42 H 4.065053 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856893 10.014250 11.358258 33 H 4.651907 5.283628 6.628008 7.230450 8.675842 34 H 3.870695 4.582676 6.217572 6.558854 7.926763 35 H 6.001078 7.048106 9.122704 8.859004 9.887616 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837741 3.487081 1.081669 2.237860 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951782 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108004 5.916495 7.110851 43 H 2.776042 3.502006 5.234145 5.407106 6.721358 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715728 2.449767 1.429692 2.451710 3.716076 32 H 12.498062 13.747704 13.963595 12.959651 11.630609 33 H 9.529986 10.881034 11.436646 10.743298 9.373943 34 H 8.925892 10.206603 10.589884 9.770302 8.426569 35 H 11.126028 12.148567 12.065394 10.938645 9.797696 36 H 6.254017 7.325304 7.312780 6.220072 4.921225 37 H 2.886190 4.219587 5.268025 5.307095 4.317983 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317047 9.466562 9.573204 8.551184 7.264182 43 H 7.733750 8.983257 9.337801 8.524622 7.199313 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855331 4.163681 0.000000 34 H 11.975971 5.215708 3.842614 0.000000 35 H 13.269967 6.135912 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818838 37 H 6.599717 10.698035 7.239586 6.963528 10.046340 38 H 4.577036 12.501046 9.261600 8.836106 11.402383 39 H 2.671658 14.634839 11.600093 11.016307 13.111435 40 H 2.674216 13.300098 11.371117 10.291472 11.063134 41 H 4.594839 10.879717 8.942917 7.882144 8.945360 42 H 10.896140 4.584381 3.830807 4.536831 6.142231 43 H 10.712058 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213233 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110382 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492049 10.401435 8.886607 43 H 3.318042 6.064236 7.698135 9.807345 9.053716 41 42 43 41 H 0.000000 42 H 6.520790 0.000000 43 H 6.682338 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660102332 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000029 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2306 2128. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1735 548. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000822 0.000000145 0.000000342 2 9 -0.000001371 -0.000001483 0.000000661 3 9 -0.000001263 -0.000000035 -0.000000513 4 8 -0.000000014 -0.000000067 0.000000087 5 1 0.000000050 -0.000000363 0.000000344 6 7 -0.000001044 0.000000138 -0.000000598 7 7 -0.000001294 0.000000246 -0.000000807 8 7 -0.000000826 0.000000260 -0.000000715 9 7 0.000000447 0.000000147 0.000000054 10 7 0.000001921 0.000000574 0.000000378 11 6 -0.000001367 0.000000101 -0.000000716 12 6 -0.000000508 0.000000209 -0.000000462 13 6 -0.000000591 0.000000343 -0.000000566 14 6 -0.000000436 0.000000004 -0.000000154 15 6 -0.000000837 -0.000000534 0.000000005 16 6 -0.000000880 -0.000000753 0.000000278 17 6 -0.000001362 -0.000001114 0.000000410 18 6 -0.000001803 -0.000001204 0.000000180 19 6 -0.000001753 -0.000000604 -0.000000132 20 6 -0.000001261 -0.000000493 -0.000000250 21 6 -0.000000178 0.000000034 -0.000000146 22 6 0.000000319 0.000000088 0.000000082 23 6 0.000001275 0.000000228 0.000000330 24 6 0.000000939 0.000000261 0.000000235 25 6 0.000001170 0.000000320 0.000000262 26 6 0.000001720 0.000000391 0.000000395 27 6 0.000001895 0.000000429 0.000000484 28 6 0.000001565 0.000000424 0.000000306 29 6 0.000001031 0.000000407 0.000000128 30 6 0.000000851 0.000000251 0.000000088 31 6 0.000001740 0.000000556 0.000000451 32 1 -0.000001789 0.000000032 -0.000000869 33 1 -0.000000176 0.000000292 -0.000000344 34 1 -0.000000617 -0.000000785 0.000000442 35 1 -0.000002068 -0.000001428 0.000000321 36 1 -0.000000466 0.000000083 -0.000000290 37 1 0.000001664 0.000000266 0.000000537 38 1 0.000001964 0.000000423 0.000000569 39 1 0.000002308 0.000000530 0.000000617 40 1 0.000000767 0.000000357 0.000000045 41 1 0.000000425 0.000000227 0.000000001 42 1 -0.000000798 0.000000463 -0.000000811 43 1 -0.000000168 0.000000635 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002308 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000023 Search for a local minimum. Step number 219 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.46D-11 DEPred=-3.81D-12 R= 3.82D+00 Trust test= 3.82D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.72068714D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 -0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 -0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 -0.00000 0.00928 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08787 -0.00000 0.00000 -0.00003 -0.00003 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00003 -0.00003 0.05417 D81 0.06450 -0.00000 0.00000 -0.00003 -0.00003 0.06447 D82 -3.07662 -0.00000 0.00000 -0.00003 -0.00003 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.202374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413153 1.487262 3 9 0 2.966462 10.152438 4.811430 4 8 0 2.742701 5.923940 5.048036 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749822 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547108 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334559 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054951 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061475 6.428830 12.130124 27 6 0 0.705946 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755665 9.173222 12.537144 30 6 0 1.110441 8.693790 11.287472 31 6 0 0.183574 8.762087 14.885454 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805656 5.068012 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319270 9.997027 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947929 38 1 0 1.181518 5.359940 11.990846 39 1 0 0.549096 6.204889 14.203626 40 1 0 0.635283 10.238398 12.701904 41 1 0 1.270372 9.380672 10.464055 42 1 0 4.681293 8.595164 4.962321 43 1 0 5.015477 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607153 4.006565 4.650312 8 N 5.300186 5.475173 3.704112 2.859795 3.634220 9 N 2.600468 7.604852 4.749090 4.200895 4.252279 10 N 9.343125 14.555882 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172718 12 C 5.556663 5.620059 4.973689 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605691 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781475 8.429561 7.296397 7.211767 27 C 6.055453 11.955305 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992273 31 C 8.184572 13.476614 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994111 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673494 5.198258 5.086254 38 H 4.387434 10.811835 8.814650 7.138487 7.038166 39 H 6.741423 12.805453 10.470919 9.418900 9.309988 40 H 7.148842 11.607194 8.228083 9.035345 9.006348 41 H 4.959978 9.332168 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362255 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304213 2.948239 4.633138 12.044128 16 C 4.466330 3.853279 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551806 6.587123 13.653599 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858568 4.228433 4.604944 6.124826 12.875597 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495435 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111037 4.213454 3.508884 30 C 10.799144 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743460 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707839 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238213 10.562424 4.851949 3.491562 41 H 10.205205 8.823998 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228777 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238059 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526784 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177298 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360013 8.550768 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932126 8.569137 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835027 8.168945 7.337273 8.364283 39 H 13.628231 12.107545 10.241311 9.438124 10.353617 40 H 12.455452 11.499236 9.150816 8.426982 8.943109 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407970 7.592680 8.190919 7.761124 6.643893 24 C 6.518117 7.594720 7.960621 7.363562 6.287376 25 C 7.821823 8.807576 9.052840 8.396678 7.400251 26 C 8.936840 9.957286 10.296933 9.712489 8.709212 27 C 10.162047 11.118620 11.366809 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614725 9.749947 29 C 9.470541 10.263773 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763453 12.570716 12.585930 11.845114 11.033469 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682865 37 H 7.263807 8.453477 9.130952 8.773122 7.671967 38 H 8.977377 10.065921 10.544669 10.049579 9.003877 39 H 11.040460 12.020262 12.329385 11.745675 10.789640 40 H 9.890994 10.587155 10.407671 9.547445 8.813573 41 H 7.487251 8.272006 8.187388 7.333482 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628012 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776042 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743296 9.373940 34 H 8.925876 10.206588 10.589877 9.770303 8.426571 35 H 11.126002 12.148542 12.065379 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317060 9.466573 9.573208 8.551179 7.264176 43 H 7.733769 8.983273 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842614 0.000000 35 H 13.269952 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698037 7.239590 6.963519 10.046327 38 H 4.577036 12.501058 9.261616 8.836083 11.402349 39 H 2.671658 14.634848 11.600107 11.016287 13.111402 40 H 2.674216 13.300090 11.371111 10.291478 11.063141 41 H 4.594840 10.879708 8.942908 7.882154 8.945373 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492070 10.401451 8.886594 43 H 3.318041 6.064244 7.698164 9.807367 9.053704 41 42 43 41 H 0.000000 42 H 6.520773 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662148547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2028 745. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000885 0.000000107 0.000000286 2 9 -0.000001383 -0.000001458 0.000000701 3 9 -0.000001282 -0.000000042 -0.000000577 4 8 -0.000000007 -0.000000102 0.000000068 5 1 0.000000011 -0.000000377 0.000000352 6 7 -0.000000883 0.000000146 -0.000000568 7 7 -0.000001337 0.000000138 -0.000000791 8 7 -0.000000767 0.000000288 -0.000000539 9 7 0.000000440 0.000000154 0.000000063 10 7 0.000001926 0.000000575 0.000000376 11 6 -0.000001426 0.000000102 -0.000000813 12 6 -0.000000667 0.000000264 -0.000000535 13 6 -0.000000489 0.000000381 -0.000000595 14 6 -0.000000352 -0.000000034 -0.000000161 15 6 -0.000000893 -0.000000384 -0.000000047 16 6 -0.000000930 -0.000000785 0.000000276 17 6 -0.000001334 -0.000001147 0.000000376 18 6 -0.000001755 -0.000001156 0.000000177 19 6 -0.000001711 -0.000000732 -0.000000105 20 6 -0.000001335 -0.000000451 -0.000000204 21 6 -0.000000203 0.000000075 -0.000000117 22 6 0.000000315 0.000000136 0.000000021 23 6 0.000001213 0.000000216 0.000000426 24 6 0.000000977 0.000000238 0.000000213 25 6 0.000001173 0.000000295 0.000000281 26 6 0.000001700 0.000000407 0.000000480 27 6 0.000001913 0.000000464 0.000000458 28 6 0.000001560 0.000000462 0.000000333 29 6 0.000001024 0.000000341 0.000000146 30 6 0.000000819 0.000000322 0.000000150 31 6 0.000001757 0.000000514 0.000000348 32 1 -0.000001780 0.000000030 -0.000000879 33 1 -0.000000179 0.000000290 -0.000000356 34 1 -0.000000596 -0.000000791 0.000000426 35 1 -0.000002070 -0.000001420 0.000000323 36 1 -0.000000460 0.000000070 -0.000000301 37 1 0.000001650 0.000000257 0.000000560 38 1 0.000001984 0.000000409 0.000000560 39 1 0.000002318 0.000000533 0.000000617 40 1 0.000000756 0.000000354 0.000000040 41 1 0.000000415 0.000000227 -0.000000012 42 1 -0.000000803 0.000000458 -0.000000790 43 1 -0.000000192 0.000000627 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 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 220 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.46D-11 DEPred=-3.20D-12 R= 4.54D+00 Trust test= 4.54D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.24511688D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001017 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 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D82 -3.07665 0.00000 0.00000 0.00001 0.00001 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 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=-9.217983D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198785 5.352530 7.722979 2 9 0 -0.353021 7.413161 1.487256 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742694 5.923940 5.048034 5 1 0 1.796868 5.734404 4.989638 6 7 0 5.148898 6.094980 1.614906 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200358 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115163 9.158094 15.936219 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893849 5.982658 2.904674 13 6 0 4.426362 7.547104 4.820148 14 6 0 2.929926 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432555 8.101834 2.334555 18 6 0 0.407862 9.498266 2.323070 19 6 0 1.253131 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759244 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061493 6.428831 12.130129 27 6 0 0.705964 6.897850 13.384425 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755649 9.173221 12.537142 30 6 0 1.110424 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323330 7.910848 0.475002 33 1 0 4.805651 5.068008 3.472752 34 1 0 1.178595 6.308533 3.205824 35 1 0 -0.319261 9.997035 1.682658 36 1 0 2.596131 8.916410 6.601154 37 1 0 1.599213 4.618043 9.947930 38 1 0 1.181551 5.359942 11.990853 39 1 0 0.549128 6.204890 14.203634 40 1 0 0.635254 10.238395 12.701898 41 1 0 1.270342 9.380670 10.464049 42 1 0 4.681293 8.595159 4.962323 43 1 0 5.015472 6.929213 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045719 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501582 5.408288 3.607154 4.006565 4.650312 8 N 5.300184 5.475173 3.704114 2.859795 3.634222 9 N 2.600468 7.604856 4.749090 4.200895 4.252278 10 N 9.343125 14.555888 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596918 5.172720 12 C 5.556662 5.620059 4.973690 3.037253 3.741657 13 C 4.266694 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176474 3.809927 18 C 7.039428 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356832 6.605692 4.426671 4.360061 24 C 2.559463 8.496001 6.070922 4.893696 4.867577 25 C 3.989952 9.716625 7.075312 6.352774 6.303237 26 C 4.677054 10.781489 8.429561 7.296398 7.211769 27 C 6.055452 11.955318 9.444492 8.636676 8.544947 28 C 6.760643 12.169647 9.299060 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992269 31 C 8.184572 13.476620 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728575 2.553337 4.533217 2.447051 1.973291 35 H 8.024803 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121782 7.673495 5.198259 5.086254 38 H 4.387434 10.811854 8.814649 7.138487 7.038171 39 H 6.741423 12.805470 10.470918 9.418900 9.309991 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332160 5.951852 6.591663 6.598610 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317637 13 C 3.592256 2.429190 1.440074 4.678424 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044131 16 C 4.466330 3.853277 3.562976 5.554150 12.879485 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697021 5.042467 6.827820 13.627439 19 C 5.858569 4.228432 4.604944 6.124829 12.875603 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970565 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003901 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495430 9.453226 3.715341 4.829049 27 C 12.605786 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892658 10.111039 4.213454 3.508884 30 C 10.799146 9.570960 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214519 3.689689 5.763107 13.109415 35 H 6.717990 5.601588 6.056179 7.743464 14.279688 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868227 7.660478 3.341391 7.707837 38 H 11.132853 10.555503 9.428074 4.074915 5.627906 39 H 13.403210 12.623072 11.578177 5.820033 3.487771 40 H 12.667371 11.238218 10.562428 4.851950 3.491562 41 H 10.205209 8.824004 8.118611 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574823 11.838739 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520471 3.575141 2.567058 3.605102 23 C 8.819947 7.177296 5.635650 4.726992 5.827995 24 C 9.022446 7.606581 5.685375 4.788728 5.745948 25 C 10.386093 9.031821 7.004754 6.157928 7.020543 26 C 11.494252 9.999752 8.124574 7.291089 8.226961 27 C 12.760320 11.322594 9.360007 8.550768 9.422814 28 C 13.024844 11.762096 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698873 7.932127 8.569137 30 C 10.721300 9.588315 7.357756 6.558977 7.239126 31 C 14.398512 13.170081 10.990352 10.229285 10.930835 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034953 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547237 5.672515 6.789788 38 H 11.467280 9.835018 8.168935 7.337272 8.364289 39 H 13.628226 12.107538 10.241304 9.438123 10.353622 40 H 12.455457 11.499240 9.150822 8.426983 8.943108 41 H 10.016152 9.045465 6.721313 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060761 5.465133 4.278793 23 C 6.407975 7.592685 8.190925 7.761128 6.643895 24 C 6.518121 7.594725 7.960627 7.363565 6.287378 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936848 9.957298 10.296945 9.712496 8.709216 27 C 10.162055 11.118631 11.366820 10.739297 9.793534 28 C 10.404176 11.260079 11.336784 10.614730 9.749950 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763457 12.570722 12.585937 11.845119 11.033472 32 H 4.996511 5.235847 5.486080 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453483 9.130957 8.773126 7.671969 38 H 8.977389 10.065936 10.544684 10.049589 9.003882 39 H 11.040471 12.020276 12.329399 11.745684 10.789645 40 H 9.890991 10.587152 10.407669 9.547444 8.813573 41 H 7.487246 8.272000 8.187383 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926760 35 H 6.001077 7.048103 9.122699 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915339 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234149 5.407110 6.721361 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498065 13.747706 13.963595 12.959649 11.630607 33 H 9.529991 10.881039 11.436648 10.743298 9.373942 34 H 8.925884 10.206596 10.589881 9.770303 8.426570 35 H 11.126015 12.148555 12.065387 10.938644 9.797696 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317053 9.466567 9.573206 8.551182 7.264179 43 H 7.733759 8.983265 9.337804 8.524620 7.199310 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975968 5.215710 3.842615 0.000000 35 H 13.269960 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698036 7.239588 6.963524 10.046334 38 H 4.577036 12.501052 9.261608 8.836095 11.402367 39 H 2.671658 14.634843 11.600100 11.016297 13.111420 40 H 2.674216 13.300095 11.371114 10.291475 11.063138 41 H 4.594840 10.879713 8.942913 7.882149 8.945366 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213232 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492059 10.401442 8.886601 43 H 3.318042 6.064240 7.698149 9.807356 9.053710 41 42 43 41 H 0.000000 42 H 6.520782 0.000000 43 H 6.682330 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660989555 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000013 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2905 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3344 2675. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000831 0.000000122 0.000000347 2 9 -0.000001370 -0.000001476 0.000000673 3 9 -0.000001293 -0.000000053 -0.000000548 4 8 -0.000000011 -0.000000090 0.000000076 5 1 0.000000040 -0.000000362 0.000000346 6 7 -0.000001007 0.000000135 -0.000000574 7 7 -0.000001304 0.000000233 -0.000000814 8 7 -0.000000810 0.000000260 -0.000000668 9 7 0.000000446 0.000000124 0.000000072 10 7 0.000001925 0.000000572 0.000000368 11 6 -0.000001384 0.000000108 -0.000000731 12 6 -0.000000547 0.000000210 -0.000000493 13 6 -0.000000564 0.000000359 -0.000000584 14 6 -0.000000414 -0.000000008 -0.000000137 15 6 -0.000000832 -0.000000484 0.000000006 16 6 -0.000000895 -0.000000776 0.000000280 17 6 -0.000001385 -0.000001138 0.000000376 18 6 -0.000001802 -0.000001212 0.000000168 19 6 -0.000001738 -0.000000568 -0.000000119 20 6 -0.000001237 -0.000000489 -0.000000209 21 6 -0.000000191 0.000000036 -0.000000134 22 6 0.000000319 0.000000123 0.000000066 23 6 0.000001265 0.000000243 0.000000349 24 6 0.000000945 0.000000251 0.000000221 25 6 0.000001172 0.000000305 0.000000264 26 6 0.000001717 0.000000408 0.000000390 27 6 0.000001902 0.000000392 0.000000467 28 6 0.000001571 0.000000427 0.000000289 29 6 0.000001039 0.000000419 0.000000100 30 6 0.000000849 0.000000246 0.000000098 31 6 0.000001724 0.000000570 0.000000491 32 1 -0.000001787 0.000000032 -0.000000871 33 1 -0.000000177 0.000000292 -0.000000346 34 1 -0.000000609 -0.000000794 0.000000438 35 1 -0.000002069 -0.000001421 0.000000319 36 1 -0.000000465 0.000000082 -0.000000296 37 1 0.000001663 0.000000277 0.000000531 38 1 0.000001965 0.000000427 0.000000573 39 1 0.000002305 0.000000533 0.000000626 40 1 0.000000764 0.000000362 0.000000053 41 1 0.000000424 0.000000230 0.000000003 42 1 -0.000000799 0.000000464 -0.000000807 43 1 -0.000000175 0.000000632 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002305 RMS 0.000000815 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 0.000000023 Search for a local minimum. Step number 221 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 Trust test= 0.00D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.92557722D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001881 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 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2.01141 0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 -0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 -0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 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0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00003 -0.00003 -3.08791 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05415 D81 0.06449 -0.00000 0.00000 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0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.941344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198793 5.352530 7.722980 2 9 0 -0.353028 7.413146 1.487268 3 9 0 2.966459 10.152437 4.811429 4 8 0 2.742706 5.923939 5.048036 5 1 0 1.796881 5.734400 4.989639 6 7 0 5.148899 6.094988 1.614901 7 7 0 4.904315 8.154315 2.517140 8 7 0 4.749823 7.200366 3.460381 9 7 0 1.889751 7.722705 8.747284 10 7 0 -0.115169 9.158097 15.936215 11 6 0 5.141984 7.441116 1.432335 12 6 0 4.893854 5.982666 2.904671 13 6 0 4.426366 7.547110 4.820145 14 6 0 2.929932 7.315456 5.138503 15 6 0 2.021645 8.094494 4.130973 16 6 0 1.198407 7.391220 3.246313 17 6 0 0.432548 8.101823 2.334563 18 6 0 0.407850 9.498255 2.323078 19 6 0 1.253120 10.183138 3.174633 20 6 0 2.054949 9.486343 4.035992 21 6 0 2.579156 7.838788 6.473704 22 6 0 2.214458 7.117885 7.595910 23 6 0 1.759249 5.500522 9.343260 24 6 0 1.640892 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061460 6.428830 12.130120 27 6 0 0.705930 6.897849 13.384415 28 6 0 0.550897 8.274390 13.592687 29 6 0 0.755679 9.173224 12.537147 30 6 0 1.110455 8.693791 11.287475 31 6 0 0.183572 8.762088 14.885453 32 1 0 5.323323 7.910857 0.474997 33 1 0 4.805660 5.068016 3.472749 34 1 0 1.178598 6.308524 3.205831 35 1 0 -0.319278 9.997020 1.682668 36 1 0 2.596136 8.916409 6.601154 37 1 0 1.599220 4.618042 9.947930 38 1 0 1.181491 5.359939 11.990839 39 1 0 0.549068 6.204888 14.203619 40 1 0 0.635308 10.238400 12.701909 41 1 0 1.270398 9.380674 10.464061 42 1 0 4.681293 8.595167 4.962319 43 1 0 5.015480 6.929222 5.502403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045710 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823708 5.659066 5.607471 4.195884 4.770210 7 N 6.501586 5.408292 3.607152 4.006565 4.650311 8 N 5.300188 5.475175 3.704112 2.859796 3.634220 9 N 2.600468 7.604848 4.749089 4.200895 4.252279 10 N 9.343126 14.555876 11.586458 11.712372 11.627775 11 C 7.252363 5.495358 4.847932 4.596918 5.172718 12 C 5.556665 5.620060 4.973688 3.037253 3.741654 13 C 4.266698 5.828261 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522418 3.618354 2.364492 2.464193 2.521483 16 C 5.019719 2.345564 3.633169 2.789979 2.478389 17 C 6.301846 1.345108 4.093970 4.176475 3.809924 18 C 7.039421 2.371748 3.628544 5.064848 4.817319 19 C 6.701980 3.619360 2.369721 4.885620 4.835411 20 C 5.541027 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691255 22 C 1.769991 6.632849 4.186568 2.862903 2.980109 23 C 1.685351 8.356821 6.605691 4.426670 4.360060 24 C 2.559463 8.495990 6.070922 4.893696 4.867577 25 C 3.989952 9.716613 7.075311 6.352773 6.303237 26 C 4.677054 10.781464 8.429562 7.296397 7.211764 27 C 6.055453 11.955294 9.444492 8.636676 8.544943 28 C 6.760643 12.169635 9.299059 9.129058 9.056294 29 C 6.313199 11.243973 8.095253 8.401958 8.359096 30 C 5.005410 9.991291 6.892863 7.019039 6.992275 31 C 8.184573 13.476608 10.543410 10.553626 10.473624 32 H 8.297046 5.787345 5.420713 5.614278 6.128193 33 H 4.994113 6.004485 5.570105 2.733115 3.434789 34 H 4.728568 2.553336 4.533218 2.447052 1.973288 35 H 8.024795 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121770 7.673494 5.198258 5.086253 38 H 4.387434 10.811818 8.814651 7.138487 7.038162 39 H 6.741423 12.805438 10.470919 9.418899 9.309985 40 H 7.148842 11.607198 8.228081 9.035345 9.006352 41 H 4.959978 9.332175 5.951847 6.591663 6.598620 42 H 4.929376 6.230373 2.321317 3.301655 4.062582 43 H 3.917990 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934593 6.033588 0.000000 10 N 15.562554 14.362255 13.533192 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317640 13 C 3.592256 2.429190 1.440074 4.678426 12.115603 14 C 4.339254 3.387244 2.478173 3.777714 11.369193 15 C 4.484235 3.304213 2.948239 4.633136 12.044126 16 C 4.466331 3.853280 3.562977 5.554144 12.879478 17 C 5.175835 4.475801 4.551807 6.587120 13.653594 18 C 5.878885 4.697024 5.042468 6.827813 13.627426 19 C 5.858569 4.228433 4.604944 6.124824 12.875593 20 C 5.189942 3.492864 3.580414 5.033287 12.100928 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459943 7.970569 6.814782 2.304412 7.769064 24 C 8.869263 8.021127 7.003905 1.338563 6.855551 25 C 10.291820 9.329589 8.367548 2.436251 5.384959 26 C 11.286649 10.495438 9.453235 3.715341 4.829049 27 C 12.605793 11.717629 10.720589 4.856419 3.506366 28 C 13.013792 11.901026 11.020351 5.057156 2.591660 29 C 12.168458 10.892653 10.111035 4.213453 3.508884 30 C 10.799143 9.570955 8.760063 2.828936 4.829961 31 C 14.417886 13.252546 12.402495 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585637 14.010043 34 H 4.282516 4.214523 3.689691 5.763102 13.109408 35 H 6.717991 5.601592 6.056180 7.743456 14.279673 36 H 6.272140 4.752647 4.177035 2.555344 9.723834 37 H 9.177197 8.868231 7.660481 3.341390 7.707839 38 H 11.132866 10.555516 9.428089 4.074917 5.627906 39 H 13.403221 12.623083 11.578189 5.820033 3.487771 40 H 12.667364 11.238209 10.562420 4.851949 3.491562 41 H 10.205201 8.823993 8.118600 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783289 11.989551 43 H 3.978243 3.228777 2.077004 4.574828 11.838745 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341060 3.969519 3.594575 2.565990 1.398191 17 C 4.840386 4.971831 4.736708 3.836324 2.398410 18 C 5.238060 5.729036 5.117693 4.364875 2.800600 19 C 5.067302 5.565231 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575143 2.567058 3.605099 23 C 8.819950 7.177300 5.635655 4.726992 5.827991 24 C 9.022448 7.606584 5.685379 4.788728 5.745944 25 C 10.386095 9.031824 7.004758 6.157928 7.020539 26 C 11.494259 9.999761 8.124585 7.291090 8.226953 27 C 12.760326 11.322602 9.360017 8.550769 9.422806 28 C 13.024845 11.762099 9.617988 8.834738 9.577030 29 C 12.064688 10.958501 8.698868 7.932125 8.569136 30 C 10.721296 9.588311 7.357751 6.558975 7.239126 31 C 14.398514 13.170083 10.990355 10.229285 10.930830 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368097 4.164562 34 H 4.487369 3.741659 3.832506 2.795766 2.180895 35 H 6.034955 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645531 7.894575 6.547242 5.672514 6.789783 38 H 11.467293 9.835033 8.168953 7.337274 8.364278 39 H 13.628236 12.107550 10.241317 9.438124 10.353613 40 H 12.455449 11.499233 9.150812 8.426981 8.943109 41 H 10.016143 9.045456 6.721300 5.948171 6.505892 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538762 4.670075 4.969516 4.258899 2.988590 22 C 4.475050 5.641375 6.060755 5.465130 4.278791 23 C 6.407967 7.592676 8.190915 7.761122 6.643891 24 C 6.518114 7.594715 7.960617 7.363559 6.287374 25 C 7.821820 8.807571 9.052835 8.396674 7.400248 26 C 8.936833 9.957277 10.296924 9.712482 8.709208 27 C 10.162041 11.118611 11.366800 10.739283 9.793527 28 C 10.404168 11.260069 11.336772 10.614721 9.749945 29 C 9.470541 10.263772 10.225157 9.429955 8.605566 30 C 8.146454 8.998033 9.027803 8.249649 7.355556 31 C 11.763450 12.570711 12.585925 11.845110 11.033467 32 H 4.996514 5.235851 5.486083 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875456 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840359 3.892215 2.682865 37 H 7.263803 8.453473 9.130947 8.773120 7.671965 38 H 8.977367 10.065908 10.544656 10.049571 9.003873 39 H 11.040452 12.020250 12.329373 11.745667 10.789636 40 H 9.890996 10.587158 10.407674 9.547446 8.813573 41 H 7.487255 8.272012 8.187393 7.333485 6.476631 42 H 4.065054 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470790 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856897 10.014253 11.358260 33 H 4.651907 5.283630 6.628015 7.230455 8.675847 34 H 3.870693 4.582671 6.217560 6.558843 7.926753 35 H 6.001075 7.048097 9.122687 8.858988 9.887597 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207813 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188905 5.915341 4.624226 3.405289 41 H 4.473612 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899159 6.108011 5.916501 7.110857 43 H 2.776043 3.502013 5.234158 5.407117 6.721368 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498071 13.747712 13.963596 12.959645 11.630602 33 H 9.530001 10.881048 11.436652 10.743295 9.373939 34 H 8.925869 10.206581 10.589874 9.770303 8.426572 35 H 11.125991 12.148531 12.065373 10.938642 9.797696 36 H 6.254019 7.325305 7.312779 6.220068 4.921220 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874470 3.395564 2.146080 1.084159 42 H 8.317066 9.466578 9.573209 8.551176 7.264173 43 H 7.733777 8.983280 9.337809 8.524616 7.199304 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855337 4.163681 0.000000 34 H 11.975960 5.215714 3.842615 0.000000 35 H 13.269945 6.135917 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429461 4.509844 5.818837 37 H 6.599721 10.698038 7.239592 6.963516 10.046322 38 H 4.577036 12.501063 9.261624 8.836073 11.402334 39 H 2.671658 14.634852 11.600113 11.016278 13.111388 40 H 2.674216 13.300087 11.371108 10.291481 11.063144 41 H 4.594840 10.879704 8.942904 7.882159 8.945379 42 H 10.896144 4.584380 3.830807 4.536833 6.142231 43 H 10.712066 5.131587 2.761813 4.514552 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610477 2.213230 0.000000 39 H 8.327083 4.661736 2.451590 0.000000 40 H 6.543066 6.332610 4.960174 4.304857 0.000000 41 H 4.110374 4.801789 4.301775 4.958853 2.479314 42 H 2.671490 7.083291 8.492079 10.401458 8.886589 43 H 3.318041 6.064247 7.698177 9.807377 9.053698 41 42 43 41 H 0.000000 42 H 6.520766 0.000000 43 H 6.682313 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662671045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000025 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1919 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000893 0.000000100 0.000000245 2 9 -0.000001375 -0.000001446 0.000000713 3 9 -0.000001313 -0.000000073 -0.000000606 4 8 -0.000000003 -0.000000107 0.000000067 5 1 0.000000009 -0.000000373 0.000000355 6 7 -0.000000891 0.000000146 -0.000000561 7 7 -0.000001336 0.000000144 -0.000000795 8 7 -0.000000772 0.000000283 -0.000000533 9 7 0.000000443 0.000000200 0.000000043 10 7 0.000001922 0.000000581 0.000000390 11 6 -0.000001423 0.000000100 -0.000000814 12 6 -0.000000657 0.000000264 -0.000000545 13 6 -0.000000492 0.000000384 -0.000000606 14 6 -0.000000342 -0.000000041 -0.000000171 15 6 -0.000000918 -0.000000324 -0.000000070 16 6 -0.000000936 -0.000000796 0.000000275 17 6 -0.000001330 -0.000001128 0.000000368 18 6 -0.000001708 -0.000001072 0.000000225 19 6 -0.000001715 -0.000000942 -0.000000107 20 6 -0.000001340 -0.000000354 -0.000000215 21 6 -0.000000193 0.000000084 -0.000000145 22 6 0.000000313 0.000000127 0.000000027 23 6 0.000001210 0.000000200 0.000000448 24 6 0.000000969 0.000000218 0.000000246 25 6 0.000001171 0.000000305 0.000000285 26 6 0.000001693 0.000000400 0.000000504 27 6 0.000001906 0.000000506 0.000000475 28 6 0.000001554 0.000000472 0.000000352 29 6 0.000001015 0.000000320 0.000000181 30 6 0.000000815 0.000000340 0.000000162 31 6 0.000001778 0.000000485 0.000000272 32 1 -0.000001781 0.000000029 -0.000000877 33 1 -0.000000179 0.000000291 -0.000000354 34 1 -0.000000594 -0.000000793 0.000000427 35 1 -0.000002066 -0.000001431 0.000000328 36 1 -0.000000461 0.000000081 -0.000000299 37 1 0.000001644 0.000000232 0.000000577 38 1 0.000001991 0.000000397 0.000000556 39 1 0.000002324 0.000000535 0.000000610 40 1 0.000000754 0.000000346 0.000000034 41 1 0.000000413 0.000000230 -0.000000021 42 1 -0.000000804 0.000000457 -0.000000789 43 1 -0.000000189 0.000000623 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000022 Search for a local minimum. Step number 222 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 1.73D-11 DEPred=-2.94D-12 R=-5.88D+00 Trust test=-5.88D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.65351183D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 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-3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08791 0.00000 0.00000 0.00002 0.00002 -3.08789 D80 0.05415 0.00000 0.00000 0.00002 0.00002 0.05418 D81 0.06446 0.00000 0.00000 0.00003 0.00003 0.06448 D82 -3.07666 0.00000 0.00000 0.00002 0.00002 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.464493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198787 5.352530 7.722979 2 9 0 -0.353022 7.413160 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796869 5.734404 4.989639 6 7 0 5.148899 6.094980 1.614905 7 7 0 4.904317 8.154308 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889748 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441109 1.432339 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547104 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094498 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101833 2.334556 18 6 0 0.407861 9.498265 2.323071 19 6 0 1.253130 10.183144 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343260 24 6 0 1.640890 6.844518 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061489 6.428831 12.130128 27 6 0 0.705960 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755652 9.173221 12.537142 30 6 0 1.110427 8.693789 11.287470 31 6 0 0.183575 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475001 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319263 9.997034 1.682659 36 1 0 2.596132 8.916410 6.601153 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181545 5.359942 11.990852 39 1 0 0.549122 6.204889 14.203633 40 1 0 0.635259 10.238395 12.701899 41 1 0 1.270348 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823706 5.659066 5.607473 4.195884 4.770214 7 N 6.501583 5.408289 3.607153 4.006565 4.650312 8 N 5.300185 5.475173 3.704113 2.859795 3.634222 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555887 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596918 5.172720 12 C 5.556662 5.620060 4.973690 3.037254 3.741658 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019725 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039428 2.371748 3.628544 5.064848 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392891 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356831 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303236 26 C 4.677054 10.781486 8.429561 7.296398 7.211768 27 C 6.055452 11.955315 9.444492 8.636676 8.544946 28 C 6.760643 12.169646 9.299061 9.129059 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476619 10.543412 10.553626 10.473622 32 H 8.297044 5.787341 5.420715 5.614277 6.128196 33 H 4.994110 6.004486 5.570107 2.733116 3.434794 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091732 2.206359 3.374690 3.655265 37 H 2.418546 9.121781 7.673495 5.198259 5.086254 38 H 4.387434 10.811850 8.814649 7.138487 7.038170 39 H 6.741423 12.805467 10.470919 9.418900 9.309990 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934591 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466331 3.853277 3.562976 5.554149 12.879485 17 C 5.175834 4.475797 4.551806 6.587126 13.653604 18 C 5.878885 4.697021 5.042467 6.827819 13.627437 19 C 5.858569 4.228431 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100932 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851542 1.340486 8.896646 23 C 8.459941 7.970566 6.814778 2.304412 7.769063 24 C 8.869261 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367546 2.436251 5.384959 26 C 11.286642 10.495431 9.453227 3.715341 4.829049 27 C 12.605787 11.717622 10.720582 4.856419 3.506366 28 C 13.013790 11.901025 11.020349 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417885 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010040 34 H 4.282515 4.214520 3.689689 5.763106 13.109414 35 H 6.717990 5.601588 6.056179 7.743463 14.279686 36 H 6.272141 4.752647 4.177036 2.555344 9.723835 37 H 9.177195 8.868228 7.660478 3.341391 7.707837 38 H 11.132855 10.555504 9.428075 4.074916 5.627906 39 H 13.403212 12.623074 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205209 8.824003 8.118609 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969519 3.594574 2.565990 1.398191 17 C 4.840383 4.971831 4.736707 3.836324 2.398410 18 C 5.238057 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819948 7.177297 5.635650 4.726993 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004755 6.157928 7.020543 26 C 11.494253 9.999753 8.124575 7.291090 8.226960 27 C 12.760321 11.322595 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577034 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588315 7.357755 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487366 3.741658 3.832504 2.795765 2.180895 35 H 6.034953 6.692165 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789788 38 H 11.467281 9.835020 8.168937 7.337272 8.364288 39 H 13.628227 12.107540 10.241305 9.438123 10.353621 40 H 12.455456 11.499240 9.150821 8.426983 8.943108 41 H 10.016151 9.045464 6.721312 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278793 23 C 6.407974 7.592685 8.190924 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287377 25 C 7.821827 8.807580 9.052845 8.396682 7.400253 26 C 8.936847 9.957296 10.296943 9.712495 8.709215 27 C 10.162054 11.118629 11.366818 10.739296 9.793534 28 C 10.404175 11.260078 11.336783 10.614729 9.749949 29 C 9.470541 10.263773 10.225158 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763457 12.570721 12.585936 11.845118 11.033472 32 H 4.996511 5.235847 5.486080 5.386820 5.083809 33 H 4.296608 5.442754 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682864 37 H 7.263811 8.453482 9.130957 8.773126 7.671969 38 H 8.977386 10.065933 10.544681 10.049587 9.003881 39 H 11.040469 12.020274 12.329397 11.745683 10.789645 40 H 9.890992 10.587153 10.407669 9.547445 8.813573 41 H 7.487247 8.272001 8.187384 7.333480 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159407 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856895 10.014251 11.358259 33 H 4.651907 5.283630 6.628011 7.230452 8.675844 34 H 3.870694 4.582674 6.217568 6.558850 7.926759 35 H 6.001077 7.048102 9.122698 8.858998 9.887608 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207811 4.844871 2.713530 2.746424 2.166888 39 H 8.157356 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529993 10.881040 11.436649 10.743298 9.373942 34 H 8.925883 10.206594 10.589880 9.770303 8.426570 35 H 11.126013 12.148553 12.065386 10.938644 9.797696 36 H 6.254018 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264178 43 H 7.733761 8.983266 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855334 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780744 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239589 6.963524 10.046333 38 H 4.577036 12.501053 9.261610 8.836093 11.402364 39 H 2.671658 14.634844 11.600101 11.016295 13.111417 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879712 8.942912 7.882150 8.945368 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712062 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083286 8.492061 10.401444 8.886599 43 H 3.318042 6.064240 7.698152 9.807358 9.053709 41 42 43 41 H 0.000000 42 H 6.520780 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660893156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000022 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2365 1510. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 998. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.92D-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 0.000000835 0.000000128 0.000000309 2 9 -0.000001366 -0.000001469 0.000000673 3 9 -0.000001232 -0.000000012 -0.000000495 4 8 -0.000000014 -0.000000051 0.000000091 5 1 0.000000039 -0.000000377 0.000000346 6 7 -0.000001023 0.000000104 -0.000000630 7 7 -0.000001307 0.000000176 -0.000000775 8 7 -0.000000811 0.000000302 -0.000000743 9 7 0.000000452 0.000000201 0.000000038 10 7 0.000001916 0.000000582 0.000000397 11 6 -0.000001376 0.000000156 -0.000000696 12 6 -0.000000533 0.000000239 -0.000000414 13 6 -0.000000585 0.000000339 -0.000000596 14 6 -0.000000410 0.000000050 -0.000000212 15 6 -0.000000914 -0.000000548 -0.000000061 16 6 -0.000000849 -0.000000704 0.000000318 17 6 -0.000001321 -0.000001099 0.000000441 18 6 -0.000001769 -0.000001153 0.000000212 19 6 -0.000001788 -0.000000746 -0.000000177 20 6 -0.000001315 -0.000000520 -0.000000265 21 6 -0.000000162 0.000000031 -0.000000197 22 6 0.000000306 0.000000082 0.000000103 23 6 0.000001268 0.000000198 0.000000359 24 6 0.000000937 0.000000233 0.000000254 25 6 0.000001165 0.000000333 0.000000278 26 6 0.000001707 0.000000381 0.000000435 27 6 0.000001883 0.000000491 0.000000501 28 6 0.000001552 0.000000438 0.000000356 29 6 0.000001023 0.000000372 0.000000179 30 6 0.000000848 0.000000279 0.000000100 31 6 0.000001775 0.000000508 0.000000321 32 1 -0.000001786 0.000000028 -0.000000879 33 1 -0.000000175 0.000000280 -0.000000345 34 1 -0.000000614 -0.000000768 0.000000442 35 1 -0.000002058 -0.000001438 0.000000334 36 1 -0.000000466 0.000000097 -0.000000283 37 1 0.000001658 0.000000250 0.000000550 38 1 0.000001967 0.000000412 0.000000562 39 1 0.000002310 0.000000533 0.000000601 40 1 0.000000771 0.000000349 0.000000037 41 1 0.000000428 0.000000229 -0.000000007 42 1 -0.000000798 0.000000449 -0.000000806 43 1 -0.000000166 0.000000632 -0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000815 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 0.000000022 Search for a local minimum. Step number 223 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.55D-11 DEPred=-2.46D-12 R= 6.27D+00 Trust test= 6.27D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-7.55208962D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13548 D5 -2.86642 -0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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-3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08468 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08789 -0.00000 0.00000 -0.00003 -0.00003 -3.08792 D80 0.05418 -0.00000 0.00000 -0.00003 -0.00003 0.05414 D81 0.06448 -0.00000 0.00000 -0.00004 -0.00004 0.06445 D82 -3.07664 -0.00000 0.00000 -0.00004 -0.00004 -3.07667 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 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=-4.666061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198797 5.352529 7.722980 2 9 0 -0.353032 7.413141 1.487274 3 9 0 2.966459 10.152437 4.811428 4 8 0 2.742711 5.923939 5.048037 5 1 0 1.796886 5.734397 4.989640 6 7 0 5.148900 6.094992 1.614898 7 7 0 4.904314 8.154318 2.517138 8 7 0 4.749824 7.200368 3.460379 9 7 0 1.889753 7.722704 8.747284 10 7 0 -0.115172 9.158099 15.936213 11 6 0 5.141982 7.441120 1.432333 12 6 0 4.893857 5.982669 2.904668 13 6 0 4.426368 7.547112 4.820143 14 6 0 2.929935 7.315455 5.138504 15 6 0 2.021645 8.094493 4.130974 16 6 0 1.198406 7.391217 3.246316 17 6 0 0.432545 8.101819 2.334568 18 6 0 0.407845 9.498250 2.323083 19 6 0 1.253116 10.183135 3.174635 20 6 0 2.054947 9.486341 4.035993 21 6 0 2.579159 7.838788 6.473704 22 6 0 2.214461 7.117884 7.595911 23 6 0 1.759251 5.500522 9.343260 24 6 0 1.640893 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067497 26 6 0 1.061447 6.428829 12.130117 27 6 0 0.705916 6.897849 13.384412 28 6 0 0.550895 8.274391 13.592686 29 6 0 0.755690 9.173226 12.537148 30 6 0 1.110467 8.693792 11.287477 31 6 0 0.183569 8.762089 14.885451 32 1 0 5.323319 7.910861 0.474994 33 1 0 4.805665 5.068019 3.472746 34 1 0 1.178598 6.308522 3.205834 35 1 0 -0.319285 9.997015 1.682674 36 1 0 2.596139 8.916409 6.601154 37 1 0 1.599223 4.618041 9.947930 38 1 0 1.181468 5.359937 11.990834 39 1 0 0.549044 6.204887 14.203612 40 1 0 0.635328 10.238402 12.701912 41 1 0 1.270419 9.380675 10.464065 42 1 0 4.681294 8.595169 4.962318 43 1 0 5.015484 6.929225 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045707 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788997 4.439245 4.573700 0.966396 0.000000 6 N 6.823710 5.659068 5.607470 4.195884 4.770210 7 N 6.501587 5.408294 3.607150 4.006565 4.650311 8 N 5.300190 5.475176 3.704110 2.859796 3.634220 9 N 2.600468 7.604844 4.749090 4.200895 4.252279 10 N 9.343126 14.555868 11.586457 11.712372 11.627775 11 C 7.252365 5.495360 4.847930 4.596918 5.172717 12 C 5.556668 5.620062 4.973687 3.037253 3.741654 13 C 4.266700 5.828261 2.986491 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522417 3.618353 2.364492 2.464193 2.521482 16 C 5.019716 2.345564 3.633169 2.789979 2.478388 17 C 6.301843 1.345108 4.093970 4.176475 3.809923 18 C 7.039418 2.371748 3.628544 5.064848 4.817318 19 C 6.701977 3.619359 2.369721 4.885620 4.835410 20 C 5.541026 4.073388 1.369611 3.766691 3.879835 21 C 2.808353 5.800294 2.875089 2.392890 2.691256 22 C 1.769991 6.632846 4.186568 2.862903 2.980109 23 C 1.685351 8.356815 6.605692 4.426671 4.360060 24 C 2.559463 8.495985 6.070922 4.893696 4.867577 25 C 3.989952 9.716607 7.075311 6.352774 6.303237 26 C 4.677054 10.781453 8.429563 7.296398 7.211762 27 C 6.055453 11.955282 9.444492 8.636676 8.544941 28 C 6.760643 12.169628 9.299059 9.129059 9.056294 29 C 6.313200 11.243971 8.095252 8.401959 8.359097 30 C 5.005410 9.991289 6.892862 7.019040 6.992277 31 C 8.184573 13.476600 10.543409 10.553626 10.473623 32 H 8.297048 5.787348 5.420711 5.614278 6.128193 33 H 4.994116 6.004486 5.570104 2.733115 3.434790 34 H 4.728566 2.553336 4.533217 2.447052 1.973287 35 H 8.024791 2.591471 4.539754 6.106671 5.795180 36 H 3.757341 6.091732 2.206359 3.374690 3.655267 37 H 2.418546 9.121764 7.673495 5.198258 5.086252 38 H 4.387435 10.811804 8.814653 7.138487 7.038158 39 H 6.741424 12.805424 10.470920 9.418900 9.309982 40 H 7.148843 11.607199 8.228079 9.035345 9.006354 41 H 4.959978 9.332178 5.951845 6.591663 6.598623 42 H 4.929378 6.230374 2.321317 3.301655 4.062582 43 H 3.917993 6.721338 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008895 6.934593 6.033589 0.000000 10 N 15.562555 14.362255 13.533193 7.600051 0.000000 11 C 1.358470 1.319826 2.079596 8.010293 15.522507 12 C 1.319534 2.205980 1.346236 6.796213 14.317642 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387243 2.478173 3.777714 11.369192 15 C 4.484235 3.304213 2.948239 4.633135 12.044123 16 C 4.466332 3.853281 3.562978 5.554141 12.879473 17 C 5.175836 4.475802 4.551808 6.587117 13.653588 18 C 5.878886 4.697025 5.042468 6.827809 13.627419 19 C 5.858569 4.228433 4.604944 6.124821 12.875588 20 C 5.189942 3.492864 3.580414 5.033285 12.100925 21 C 5.766488 4.600035 3.768221 2.378638 9.926684 22 C 6.740159 5.839814 4.851545 1.340486 8.896646 23 C 8.459946 7.970570 6.814785 2.304412 7.769064 24 C 8.869265 8.021129 7.003907 1.338563 6.855551 25 C 10.291822 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495442 9.453240 3.715342 4.829049 27 C 12.605797 11.717632 10.720593 4.856420 3.506366 28 C 13.013794 11.901027 11.020352 5.057156 2.591660 29 C 12.168458 10.892651 10.111034 4.213453 3.508884 30 C 10.799142 9.570953 8.760062 2.828936 4.829960 31 C 14.417888 13.252546 12.402497 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585639 14.010046 34 H 4.282519 4.214525 3.689693 5.763099 13.109404 35 H 6.717992 5.601593 6.056181 7.743452 14.279664 36 H 6.272139 4.752646 4.177035 2.555344 9.723833 37 H 9.177200 8.868232 7.660484 3.341391 7.707840 38 H 11.132873 10.555522 9.428096 4.074917 5.627906 39 H 13.403226 12.623087 11.578195 5.820034 3.487771 40 H 12.667362 11.238205 10.562417 4.851948 3.491562 41 H 10.205198 8.823989 8.118596 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783290 11.989552 43 H 3.978243 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464187 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341062 3.969520 3.594575 2.565990 1.398191 17 C 4.840387 4.971832 4.736708 3.836324 2.398409 18 C 5.238061 5.729037 5.117693 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421692 22 C 6.831146 5.520474 3.575144 2.567058 3.605098 23 C 8.819952 7.177303 5.635657 4.726993 5.827989 24 C 9.022449 7.606587 5.685382 4.788729 5.745942 25 C 10.386096 9.031826 7.004760 6.157928 7.020537 26 C 11.494263 9.999766 8.124590 7.291091 8.226950 27 C 12.760329 11.322607 9.360021 8.550769 9.422802 28 C 13.024846 11.762101 9.617990 8.834738 9.577028 29 C 12.064687 10.958501 8.698867 7.932124 8.569135 30 C 10.721295 9.588311 7.357750 6.558975 7.239125 31 C 14.398514 13.170085 10.990357 10.229285 10.930827 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487371 3.741661 3.832507 2.795766 2.180895 35 H 6.034957 6.692166 6.194106 5.448940 3.885063 36 H 5.947647 5.248842 2.897708 2.194042 2.665967 37 H 9.645533 7.894578 6.547244 5.672515 6.789781 38 H 11.467298 9.835041 8.168960 7.337276 8.364274 39 H 13.628240 12.107556 10.241323 9.438125 10.353608 40 H 12.455446 11.499231 9.150809 8.426980 8.943109 41 H 10.016139 9.045453 6.721296 5.948170 6.505893 42 H 3.742306 3.332305 1.087945 2.176227 2.831173 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728358 2.376374 1.367623 0.000000 21 C 3.538761 4.670074 4.969515 4.258898 2.988589 22 C 4.475047 5.641372 6.060753 5.465128 4.278790 23 C 6.407963 7.592671 8.190911 7.761119 6.643890 24 C 6.518110 7.594711 7.960613 7.363555 6.287372 25 C 7.821816 8.807566 9.052829 8.396670 7.400246 26 C 8.936826 9.957268 10.296915 9.712476 8.709205 27 C 10.162034 11.118602 11.366791 10.739276 9.793523 28 C 10.404164 11.260062 11.336766 10.614716 9.749942 29 C 9.470539 10.263770 10.225154 9.429952 8.605565 30 C 8.146453 8.998032 9.027801 8.249647 7.355555 31 C 11.763445 12.570704 12.585918 11.845105 11.033464 32 H 4.996515 5.235852 5.486084 5.386821 5.083808 33 H 4.296608 5.442754 6.347402 6.234893 5.235004 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852675 4.840358 3.892215 2.682864 37 H 7.263800 8.453468 9.130943 8.773117 7.671963 38 H 8.977358 10.065896 10.544645 10.049563 9.003869 39 H 11.040443 12.020239 12.329362 11.745659 10.789632 40 H 9.890996 10.587159 10.407673 9.547445 8.813572 41 H 7.487257 8.272014 8.187395 7.333486 6.476631 42 H 4.065054 5.019993 5.103282 4.179695 2.924032 43 H 4.457964 5.693283 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776017 2.420577 28 C 7.415086 6.329793 5.216522 4.263923 2.793300 29 C 6.470789 5.546915 4.969589 3.755921 2.420972 30 C 5.104948 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856899 10.014254 11.358261 33 H 4.651907 5.283632 6.628018 7.230458 8.675851 34 H 3.870692 4.582668 6.217557 6.558840 7.926749 35 H 6.001074 7.048094 9.122682 8.858982 9.887590 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942136 38 H 6.207814 4.844873 2.713530 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951777 6.188905 5.915341 4.624226 3.405289 41 H 4.473611 3.773294 4.068261 2.667122 2.148737 42 H 2.697290 3.899160 6.108014 5.916503 7.110859 43 H 2.776043 3.502015 5.234162 5.407120 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498074 13.747714 13.963596 12.959643 11.630601 33 H 9.530007 10.881054 11.436655 10.743296 9.373939 34 H 8.925862 10.206575 10.589870 9.770302 8.426571 35 H 11.125979 12.148519 12.065365 10.938638 9.797694 36 H 6.254019 7.325306 7.312778 6.220067 4.921219 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874470 3.395563 2.146080 1.084159 42 H 8.317071 9.466583 9.573210 8.551174 7.264170 43 H 7.733785 8.983288 9.337813 8.524615 7.199303 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855340 4.163681 0.000000 34 H 11.975956 5.215716 3.842617 0.000000 35 H 13.269937 6.135919 7.332426 4.262470 0.000000 36 H 8.629825 6.780743 5.429461 4.509844 5.818836 37 H 6.599722 10.698040 7.239596 6.963512 10.046317 38 H 4.577035 12.501068 9.261632 8.836064 11.402319 39 H 2.671658 14.634856 11.600120 11.016270 13.111374 40 H 2.674216 13.300083 11.371107 10.291482 11.063144 41 H 4.594840 10.879700 8.942902 7.882161 8.945381 42 H 10.896145 4.584380 3.830807 4.536834 6.142232 43 H 10.712070 5.131587 2.761813 4.514552 7.243025 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610479 2.213229 0.000000 39 H 8.327083 4.661737 2.451589 0.000000 40 H 6.543064 6.332612 4.960174 4.304857 0.000000 41 H 4.110371 4.801790 4.301775 4.958853 2.479314 42 H 2.671489 7.083293 8.492087 10.401465 8.886584 43 H 3.318040 6.064251 7.698189 9.807387 9.053695 41 42 43 41 H 0.000000 42 H 6.520760 0.000000 43 H 6.682307 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167525 0.0585071 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5663219905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000032 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2496 1747. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 3 cycles NFock= 3 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 0.000000867 0.000000129 0.000000353 2 9 -0.000001390 -0.000001481 0.000000690 3 9 -0.000001336 -0.000000079 -0.000000604 4 8 -0.000000027 -0.000000152 0.000000043 5 1 0.000000041 -0.000000352 0.000000348 6 7 -0.000000892 0.000000246 -0.000000457 7 7 -0.000001321 0.000000301 -0.000000884 8 7 -0.000000782 0.000000207 -0.000000419 9 7 0.000000450 0.000000025 0.000000055 10 7 0.000001930 0.000000568 0.000000358 11 6 -0.000001416 -0.000000057 -0.000000861 12 6 -0.000000647 0.000000175 -0.000000724 13 6 -0.000000496 0.000000424 -0.000000541 14 6 -0.000000405 -0.000000115 -0.000000004 15 6 -0.000000719 -0.000000349 0.000000092 16 6 -0.000000985 -0.000000929 0.000000213 17 6 -0.000001462 -0.000001201 0.000000258 18 6 -0.000001823 -0.000001241 0.000000101 19 6 -0.000001647 -0.000000393 -0.000000033 20 6 -0.000001228 -0.000000422 -0.000000146 21 6 -0.000000249 0.000000054 0.000000026 22 6 0.000000344 0.000000222 -0.000000037 23 6 0.000001224 0.000000254 0.000000379 24 6 0.000000990 0.000000297 0.000000154 25 6 0.000001178 0.000000268 0.000000266 26 6 0.000001722 0.000000413 0.000000421 27 6 0.000001937 0.000000362 0.000000437 28 6 0.000001572 0.000000454 0.000000288 29 6 0.000001032 0.000000399 0.000000058 30 6 0.000000818 0.000000291 0.000000130 31 6 0.000001712 0.000000574 0.000000508 32 1 -0.000001787 0.000000036 -0.000000844 33 1 -0.000000184 0.000000317 -0.000000347 34 1 -0.000000594 -0.000000823 0.000000427 35 1 -0.000002082 -0.000001404 0.000000294 36 1 -0.000000460 0.000000029 -0.000000325 37 1 0.000001658 0.000000297 0.000000534 38 1 0.000002006 0.000000435 0.000000577 39 1 0.000002339 0.000000532 0.000000644 40 1 0.000000726 0.000000364 0.000000046 41 1 0.000000386 0.000000219 -0.000000002 42 1 -0.000000801 0.000000480 -0.000000799 43 1 -0.000000197 0.000000625 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002339 RMS 0.000000819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000058 Search for a local minimum. Step number 224 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -1.09D-11 DEPred=-4.67D-12 R= 2.34D+00 Trust test= 2.34D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.82167165D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006292 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 3.34480 -0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00001 -0.00001 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00042 D4 3.13548 0.00000 0.00000 -0.00001 -0.00001 3.13547 D5 -2.86642 0.00000 0.00000 -0.00001 -0.00001 -2.86643 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00001 -0.00001 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00001 0.00001 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92194 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16749 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00001 -0.00001 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00001 -0.00001 2.00061 D42 -1.08220 0.00000 0.00000 -0.00001 -0.00001 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00001 -0.00001 -2.17875 D44 1.02162 -0.00000 0.00000 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D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10805 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 0.00000 0.00000 0.00000 0.00000 3.03884 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00001 -0.00001 0.08467 D72 -3.11510 0.00000 0.00000 -0.00001 -0.00001 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00482 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00001 0.00001 -3.12959 D78 0.00176 0.00000 0.00000 0.00001 0.00001 0.00177 D79 -3.08792 0.00000 0.00000 0.00009 0.00009 -3.08783 D80 0.05414 0.00000 0.00000 0.00009 0.00009 0.05423 D81 0.06445 0.00000 0.00000 0.00009 0.00009 0.06454 D82 -3.07667 0.00000 0.00000 0.00009 0.00009 -3.07658 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00001 0.00001 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00236 D86 -3.13451 0.00000 0.00000 0.00001 0.00001 -3.13450 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D93 3.13613 -0.00000 0.00000 -0.00001 -0.00001 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00001 -0.00001 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.044825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198768 5.352532 7.722976 2 9 0 -0.353003 7.413188 1.487225 3 9 0 2.966468 10.152440 4.811437 4 8 0 2.742669 5.923943 5.048031 5 1 0 1.796841 5.734414 4.989634 6 7 0 5.148897 6.094962 1.614919 7 7 0 4.904326 8.154292 2.517154 8 7 0 4.749815 7.200345 3.460395 9 7 0 1.889737 7.722707 8.747284 10 7 0 -0.115147 9.158084 15.936229 11 6 0 5.141997 7.441090 1.432352 12 6 0 4.893838 5.982643 2.904686 13 6 0 4.426350 7.547094 4.820155 14 6 0 2.929911 7.315457 5.138501 15 6 0 2.021643 8.094507 4.130962 16 6 0 1.198410 7.391243 3.246290 17 6 0 0.432570 8.101855 2.334532 18 6 0 0.407886 9.498287 2.323049 19 6 0 1.253152 10.183161 3.174616 20 6 0 2.054961 9.486356 4.035986 21 6 0 2.579133 7.838791 6.473702 22 6 0 2.214436 7.117887 7.595908 23 6 0 1.759234 5.500524 9.343259 24 6 0 1.640884 6.844520 9.726370 25 6 0 1.266476 7.318413 11.067502 26 6 0 1.061556 6.428833 12.130146 27 6 0 0.706032 6.897849 13.384444 28 6 0 0.550908 8.274383 13.592697 29 6 0 0.755595 9.173213 12.537134 30 6 0 1.110367 8.693784 11.287460 31 6 0 0.183589 8.762078 14.885465 32 1 0 5.323349 7.910828 0.475015 33 1 0 4.805629 5.067994 3.472763 34 1 0 1.178592 6.308548 3.205806 35 1 0 -0.319225 9.997061 1.682628 36 1 0 2.596117 8.916412 6.601152 37 1 0 1.599200 4.618045 9.947929 38 1 0 1.181665 5.359949 11.990880 39 1 0 0.549246 6.204891 14.203665 40 1 0 0.635154 10.238384 12.701881 41 1 0 1.270236 9.380663 10.464029 42 1 0 4.681288 8.595147 4.962332 43 1 0 5.015452 6.929199 5.502418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045738 0.000000 3 F 5.666175 5.438085 0.000000 4 O 2.788847 4.947764 4.241020 0.000000 5 H 2.789003 4.439254 4.573700 0.966396 0.000000 6 N 6.823696 5.659057 5.607482 4.195884 4.770218 7 N 6.501575 5.408279 3.607163 4.006564 4.650315 8 N 5.300174 5.475166 3.704120 2.859795 3.634223 9 N 2.600469 7.604876 4.749088 4.200895 4.252278 10 N 9.343124 14.555925 11.586462 11.712372 11.627775 11 C 7.252353 5.495344 4.847944 4.596917 5.172723 12 C 5.556650 5.620052 4.973697 3.037253 3.741660 13 C 4.266684 5.828256 2.986496 2.349751 3.198258 14 C 3.326733 4.911099 2.856008 1.406967 1.950822 15 C 4.522429 3.618354 2.364493 2.464192 2.521486 16 C 5.019738 2.345564 3.633170 2.789978 2.478397 17 C 6.301869 1.345108 4.093970 4.176474 3.809932 18 C 7.039443 2.371748 3.628544 5.064847 4.817324 19 C 6.701995 3.619360 2.369721 4.885620 4.835414 20 C 5.541035 4.073389 1.369612 3.766691 3.879837 21 C 2.808353 5.800302 2.875086 2.392890 2.691252 22 C 1.769992 6.632869 4.186566 2.862903 2.980109 23 C 1.685351 8.356859 6.605690 4.426670 4.360065 24 C 2.559463 8.496027 6.070920 4.893695 4.867579 25 C 3.989951 9.716655 7.075311 6.352773 6.303238 26 C 4.677053 10.781544 8.429557 7.296397 7.211780 27 C 6.055451 11.955373 9.444489 8.636676 8.544956 28 C 6.760642 12.169681 9.299061 9.129058 9.056295 29 C 6.313198 11.243983 8.095260 8.401958 8.359084 30 C 5.005410 9.991295 6.892870 7.019039 6.992262 31 C 8.184571 13.476656 10.543413 10.553626 10.473624 32 H 8.297037 5.787330 5.420726 5.614277 6.128199 33 H 4.994095 6.004480 5.570112 2.733115 3.434795 34 H 4.728589 2.553338 4.533217 2.447049 1.973298 35 H 8.024821 2.591471 4.539754 6.106671 5.795187 36 H 3.757341 6.091735 2.206355 3.374690 3.655262 37 H 2.418547 9.121810 7.673493 5.198258 5.086259 38 H 4.387432 10.811927 8.814641 7.138486 7.038189 39 H 6.741422 12.805540 10.470914 9.418899 9.310005 40 H 7.148842 11.607183 8.228093 9.035344 9.006332 41 H 4.959978 9.332141 5.951859 6.591662 6.598594 42 H 4.929363 6.230367 2.321322 3.301655 4.062583 43 H 3.917966 6.721333 3.881375 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008889 6.934589 6.033581 0.000000 10 N 15.562545 14.362252 13.533183 7.600053 0.000000 11 C 1.358469 1.319826 2.079597 8.010289 15.522503 12 C 1.319534 2.205980 1.346237 6.796205 14.317628 13 C 3.592256 2.429190 1.440074 4.678417 12.115593 14 C 4.339256 3.387244 2.478173 3.777714 11.369194 15 C 4.484236 3.304211 2.948238 4.633148 12.044143 16 C 4.466326 3.853270 3.562970 5.554164 12.879507 17 C 5.175829 4.475790 4.551801 6.587145 13.653636 18 C 5.878882 4.697017 5.042463 6.827838 13.627472 19 C 5.858571 4.228432 4.604944 6.124842 12.875628 20 C 5.189948 3.492868 3.580417 5.033297 12.100947 21 C 5.766489 4.600036 3.768221 2.378638 9.926687 22 C 6.740153 5.839810 4.851537 1.340486 8.896647 23 C 8.459929 7.970557 6.814767 2.304412 7.769061 24 C 8.869252 8.021119 7.003892 1.338563 6.855551 25 C 10.291810 9.329582 8.367537 2.436251 5.384959 26 C 11.286621 10.495413 9.453204 3.715340 4.829049 27 C 12.605768 11.717607 10.720561 4.856419 3.506367 28 C 13.013783 11.901021 11.020341 5.057157 2.591660 29 C 12.168464 10.892666 10.111043 4.213456 3.508884 30 C 10.799150 9.570968 8.760073 2.828940 4.829960 31 C 14.417878 13.252543 12.402486 6.455114 1.161968 32 H 2.151089 2.098854 3.121894 8.958544 16.437215 33 H 2.150368 3.232362 2.133117 6.585628 14.010027 34 H 4.282506 4.214511 3.689681 5.763120 13.109436 35 H 6.717985 5.601582 6.056174 7.743485 14.279730 36 H 6.272144 4.752651 4.177039 2.555344 9.723838 37 H 9.177183 8.868219 7.660466 3.341390 7.707833 38 H 11.132823 10.555474 9.428040 4.074913 5.627907 39 H 13.403186 12.623051 11.578150 5.820032 3.487771 40 H 12.667382 11.238236 10.562442 4.851953 3.491562 41 H 10.205224 8.824025 8.118629 2.465727 5.649231 42 H 4.204136 2.494593 2.050850 4.783281 11.989542 43 H 3.978243 3.228778 2.077004 4.574811 11.838724 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547363 0.000000 15 C 4.176848 3.770044 2.560716 1.564291 0.000000 16 C 4.341052 3.969513 3.594571 2.565990 1.398191 17 C 4.840376 4.971825 4.736704 3.836324 2.398410 18 C 5.238053 5.729033 5.117690 4.364875 2.800600 19 C 5.067302 5.565232 4.441378 3.859027 2.422323 20 C 4.526789 4.649200 3.162142 2.587253 1.395483 21 C 5.669360 4.641230 2.496300 1.476375 2.421696 22 C 6.831141 5.520465 3.575134 2.567058 3.605108 23 C 8.819939 7.177284 5.635638 4.726991 5.828005 24 C 9.022440 7.606571 5.685365 4.788727 5.745958 25 C 10.386088 9.031811 7.004744 6.157927 7.020554 26 C 11.494236 9.999729 8.124550 7.291086 8.226978 27 C 12.760305 11.322573 9.359986 8.550766 9.422831 28 C 13.024840 11.762087 9.617977 8.834739 9.577047 29 C 12.064699 10.958506 8.698878 7.932129 8.569143 30 C 10.721307 9.588318 7.357763 6.558980 7.239130 31 C 14.398509 13.170071 10.990345 10.229286 10.930847 32 H 1.081683 3.131402 4.451646 5.275521 4.929600 33 H 3.147698 1.080313 2.846972 3.368099 4.164563 34 H 4.487356 3.741649 3.832500 2.795764 2.180895 35 H 6.034946 6.692160 6.194103 5.448940 3.885063 36 H 5.947653 5.248846 2.897712 2.194042 2.665968 37 H 9.645519 7.894558 6.547226 5.672514 6.789797 38 H 11.467253 9.834984 8.168897 7.337266 8.364310 39 H 13.628205 12.107510 10.241274 9.438120 10.353643 40 H 12.455472 11.499250 9.150837 8.426988 8.943110 41 H 10.016170 9.045479 6.721335 5.948179 6.505885 42 H 3.742307 3.332306 1.087945 2.176227 2.831171 43 H 4.104082 2.767485 1.092848 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386645 0.000000 18 C 2.432476 1.396697 0.000000 19 C 2.793374 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538768 4.670081 4.969523 4.258903 2.988592 22 C 4.475065 5.641393 6.060773 5.465143 4.278799 23 C 6.407992 7.592707 8.190946 7.761143 6.643903 24 C 6.518138 7.594747 7.960649 7.363581 6.287386 25 C 7.821847 8.807607 9.052872 8.396701 7.400263 26 C 8.936882 9.957343 10.296989 9.712527 8.709232 27 C 10.162088 11.118676 11.366866 10.739329 9.793551 28 C 10.404197 11.260108 11.336814 10.614752 9.749962 29 C 9.470548 10.263783 10.225171 9.429968 8.605575 30 C 8.146458 8.998039 9.027811 8.249658 7.355562 31 C 11.763479 12.570752 12.585969 11.845143 11.033486 32 H 4.996505 5.235840 5.486076 5.386822 5.083814 33 H 4.296604 5.442750 6.347399 6.234895 5.235008 34 H 1.083633 2.128760 3.398189 3.875456 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941424 4.852678 4.840362 3.892217 2.682864 37 H 7.263830 8.453506 9.130980 8.773142 7.671977 38 H 8.977432 10.065995 10.544740 10.049626 9.003900 39 H 11.040512 12.020332 12.329456 11.745723 10.789665 40 H 9.890989 10.587149 10.407668 9.547447 8.813577 41 H 7.487236 8.271986 8.187371 7.333473 6.476627 42 H 4.065049 5.019988 5.103277 4.179693 2.924032 43 H 4.457960 5.693279 6.159405 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023818 4.728979 3.019148 2.507300 1.400913 27 C 7.221651 5.985887 4.403740 3.776016 2.420577 28 C 7.415088 6.329793 5.216519 4.263923 2.793300 29 C 6.470795 5.546918 4.969585 3.755921 2.420971 30 C 5.104954 4.162928 3.794450 2.477544 1.401569 31 C 8.794820 7.743730 6.620909 5.693593 4.222991 32 H 6.596981 7.810327 9.856887 10.014247 11.358255 33 H 4.651906 5.283622 6.627995 7.230439 8.675831 34 H 3.870698 4.582685 6.217586 6.558867 7.926778 35 H 6.001083 7.048118 9.122725 8.859026 9.887642 36 H 1.085264 2.090433 4.459575 3.869392 4.926442 37 H 4.837740 3.487080 1.081668 2.237860 2.942131 38 H 6.207804 4.844868 2.713530 2.746423 2.166888 39 H 8.157352 6.875236 5.058038 4.652630 3.404389 40 H 6.951786 6.188909 5.915337 4.624227 3.405289 41 H 4.473622 3.773299 4.068258 2.667122 2.148737 42 H 2.697289 3.899151 6.107996 5.916487 7.110844 43 H 2.776040 3.501998 5.234130 5.407092 6.721344 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498050 13.747694 13.963593 12.959657 11.630615 33 H 9.529965 10.881014 11.436635 10.743296 9.373942 34 H 8.925918 10.206628 10.589901 9.770309 8.426573 35 H 11.126070 12.148612 12.065425 10.938660 9.797707 36 H 6.254014 7.325303 7.312782 6.220077 4.921229 37 H 2.886189 4.219584 5.268022 5.307091 4.317980 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317027 9.466544 9.573198 8.551191 7.264190 43 H 7.733720 8.983229 9.337787 8.524623 7.199316 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855321 4.163681 0.000000 34 H 11.975988 5.215701 3.842607 0.000000 35 H 13.270001 6.135907 7.332422 4.262471 0.000000 36 H 8.629830 6.780748 5.429463 4.509846 5.818840 37 H 6.599714 10.698028 7.239572 6.963543 10.046361 38 H 4.577036 12.501027 9.261569 8.836141 11.402436 39 H 2.671658 14.634825 11.600067 11.016339 13.111490 40 H 2.674216 13.300111 11.371122 10.291472 11.063138 41 H 4.594840 10.879730 8.942925 7.882138 8.945353 42 H 10.896134 4.584381 3.830807 4.536827 6.142227 43 H 10.712045 5.131587 2.761813 4.514546 7.243021 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610467 2.213234 0.000000 39 H 8.327078 4.661735 2.451591 0.000000 40 H 6.543079 6.332602 4.960174 4.304857 0.000000 41 H 4.110390 4.801782 4.301775 4.958854 2.479314 42 H 2.671494 7.083275 8.492018 10.401410 8.886622 43 H 3.318043 6.064220 7.698091 9.807308 9.053727 41 42 43 41 H 0.000000 42 H 6.520811 0.000000 43 H 6.682357 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167534 0.0585070 0.0554115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5657728333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000083 0.000049 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2165 415. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2510 1728. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.74D-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 0.000000805 0.000000123 0.000000256 2 9 -0.000001338 -0.000001457 0.000000662 3 9 -0.000001341 -0.000000106 -0.000000575 4 8 0.000000041 -0.000000022 0.000000128 5 1 0.000000015 -0.000000359 0.000000349 6 7 -0.000001166 0.000000065 -0.000000683 7 7 -0.000001264 0.000000204 -0.000000755 8 7 -0.000000875 0.000000262 -0.000000881 9 7 0.000000431 0.000000292 0.000000053 10 7 0.000001917 0.000000579 0.000000390 11 6 -0.000001333 0.000000226 -0.000000642 12 6 -0.000000393 0.000000248 -0.000000256 13 6 -0.000000649 0.000000284 -0.000000623 14 6 -0.000000427 0.000000057 -0.000000283 15 6 -0.000000962 -0.000000504 -0.000000096 16 6 -0.000000848 -0.000000634 0.000000309 17 6 -0.000001285 -0.000001007 0.000000508 18 6 -0.000001687 -0.000001072 0.000000324 19 6 -0.000001832 -0.000001142 -0.000000188 20 6 -0.000001233 -0.000000328 -0.000000300 21 6 -0.000000101 0.000000060 -0.000000376 22 6 0.000000290 -0.000000040 0.000000217 23 6 0.000001299 0.000000213 0.000000352 24 6 0.000000889 0.000000196 0.000000371 25 6 0.000001173 0.000000363 0.000000248 26 6 0.000001711 0.000000406 0.000000403 27 6 0.000001869 0.000000536 0.000000525 28 6 0.000001571 0.000000407 0.000000286 29 6 0.000001010 0.000000368 0.000000227 30 6 0.000000863 0.000000217 0.000000093 31 6 0.000001766 0.000000525 0.000000364 32 1 -0.000001785 0.000000038 -0.000000905 33 1 -0.000000170 0.000000273 -0.000000340 34 1 -0.000000626 -0.000000775 0.000000444 35 1 -0.000002056 -0.000001451 0.000000350 36 1 -0.000000473 0.000000154 -0.000000261 37 1 0.000001658 0.000000199 0.000000569 38 1 0.000001947 0.000000388 0.000000562 39 1 0.000002297 0.000000534 0.000000602 40 1 0.000000783 0.000000344 0.000000044 41 1 0.000000443 0.000000247 -0.000000017 42 1 -0.000000798 0.000000457 -0.000000812 43 1 -0.000000137 0.000000631 -0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002297 RMS 0.000000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000054 Search for a local minimum. Step number 225 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 7.28D-12 DEPred=-3.04D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.13507895D-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: 0.54392 0.45608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002889 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 3.34480 -0.00000 -0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 -0.00000 -0.00000 0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 -0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 -0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 -0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 -0.00000 0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 -0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 -0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92409 -0.00000 -0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 -0.00000 0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 0.00000 2.95608 R22 2.78994 -0.00000 -0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 -0.00000 0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 -0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 -0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 -0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 -0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 -0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 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A4 1.78542 -0.00000 -0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 -0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 -0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 -0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 0.00000 -0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 0.00000 2.12112 A12 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 0.00000 2.14126 A15 1.95567 0.00000 -0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 -0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 -0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 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0.07523 D59 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 -0.00000 -0.00000 -0.00000 -0.05987 D61 0.05920 -0.00000 -0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 -0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10805 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 -0.00000 0.00000 -0.00000 -0.03945 D68 3.03884 0.00000 -0.00000 0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 -0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 -0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11511 D73 -3.06807 -0.00000 -0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 -0.00000 0.00000 0.01534 D75 0.00482 -0.00000 -0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 0.00000 3.13618 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-0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 -0.00000 0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 -0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D103 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D104 3.14072 0.00000 -0.00000 0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.766509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198780 5.352531 7.722978 2 9 0 -0.353016 7.413166 1.487248 3 9 0 2.966464 10.152438 4.811433 4 8 0 2.742689 5.923941 5.048034 5 1 0 1.796862 5.734406 4.989636 6 7 0 5.148897 6.094976 1.614909 7 7 0 4.904320 8.154304 2.517147 8 7 0 4.749819 7.200356 3.460387 9 7 0 1.889745 7.722706 8.747284 10 7 0 -0.115158 9.158092 15.936222 11 6 0 5.141990 7.441104 1.432343 12 6 0 4.893847 5.982655 2.904677 13 6 0 4.426359 7.547102 4.820150 14 6 0 2.929923 7.315456 5.138503 15 6 0 2.021644 8.094500 4.130968 16 6 0 1.198408 7.391231 3.246303 17 6 0 0.432558 8.101838 2.334549 18 6 0 0.407867 9.498270 2.323065 19 6 0 1.253135 10.183148 3.174626 20 6 0 2.054955 9.486349 4.035990 21 6 0 2.579146 7.838789 6.473703 22 6 0 2.214448 7.117886 7.595909 23 6 0 1.759241 5.500523 9.343259 24 6 0 1.640888 6.844519 9.726369 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061506 6.428832 12.130132 27 6 0 0.705979 6.897849 13.384429 28 6 0 0.550902 8.274387 13.592692 29 6 0 0.755638 9.173219 12.537140 30 6 0 1.110412 8.693788 11.287467 31 6 0 0.183580 8.762083 14.885459 32 1 0 5.323335 7.910844 0.475005 33 1 0 4.805645 5.068005 3.472755 34 1 0 1.178595 6.308536 3.205819 35 1 0 -0.319253 9.997040 1.682651 36 1 0 2.596128 8.916410 6.601153 37 1 0 1.599209 4.618043 9.947929 38 1 0 1.181574 5.359943 11.990859 39 1 0 0.549154 6.204890 14.203641 40 1 0 0.635233 10.238393 12.701895 41 1 0 1.270319 9.380669 10.464045 42 1 0 4.681291 8.595157 4.962325 43 1 0 5.015467 6.929211 5.502410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666175 5.438084 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789000 4.439249 4.573700 0.966396 0.000000 6 N 6.823703 5.659061 5.607476 4.195884 4.770213 7 N 6.501581 5.408286 3.607156 4.006565 4.650313 8 N 5.300182 5.475171 3.704115 2.859795 3.634221 9 N 2.600468 7.604861 4.749089 4.200895 4.252279 10 N 9.343125 14.555898 11.586460 11.712372 11.627776 11 C 7.252358 5.495351 4.847937 4.596917 5.172720 12 C 5.556659 5.620057 4.973692 3.037253 3.741657 13 C 4.266692 5.828258 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464192 2.521484 16 C 5.019727 2.345564 3.633169 2.789978 2.478392 17 C 6.301856 1.345108 4.093970 4.176475 3.809927 18 C 7.039430 2.371748 3.628544 5.064847 4.817321 19 C 6.701986 3.619360 2.369721 4.885620 4.835412 20 C 5.541030 4.073389 1.369612 3.766691 3.879836 21 C 2.808353 5.800298 2.875088 2.392890 2.691254 22 C 1.769991 6.632858 4.186567 2.862903 2.980109 23 C 1.685351 8.356838 6.605691 4.426670 4.360063 24 C 2.559463 8.496007 6.070921 4.893695 4.867578 25 C 3.989952 9.716632 7.075311 6.352773 6.303238 26 C 4.677054 10.781501 8.429560 7.296397 7.211772 27 C 6.055452 11.955331 9.444491 8.636676 8.544950 28 C 6.760642 12.169656 9.299060 9.129058 9.056295 29 C 6.313199 11.243977 8.095256 8.401958 8.359091 30 C 5.005410 9.991291 6.892867 7.019039 6.992269 31 C 8.184572 13.476630 10.543412 10.553626 10.473624 32 H 8.297042 5.787338 5.420718 5.614277 6.128196 33 H 4.994106 6.004482 5.570108 2.733115 3.434792 34 H 4.728577 2.553337 4.533217 2.447051 1.973292 35 H 8.024806 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206357 3.374690 3.655265 37 H 2.418546 9.121788 7.673494 5.198258 5.086256 38 H 4.387433 10.811870 8.814647 7.138486 7.038176 39 H 6.741423 12.805486 10.470917 9.418899 9.309995 40 H 7.148842 11.607189 8.228087 9.035345 9.006342 41 H 4.959978 9.332157 5.951853 6.591662 6.598607 42 H 4.929370 6.230370 2.321320 3.301655 4.062582 43 H 3.917980 6.721336 3.881373 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033585 0.000000 10 N 15.562550 14.362254 13.533188 7.600052 0.000000 11 C 1.358469 1.319826 2.079597 8.010291 15.522504 12 C 1.319534 2.205980 1.346236 6.796209 14.317635 13 C 3.592256 2.429190 1.440074 4.678422 12.115598 14 C 4.339255 3.387244 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948238 4.633142 12.044134 16 C 4.466328 3.853276 3.562974 5.554153 12.879491 17 C 5.175831 4.475796 4.551804 6.587131 13.653613 18 C 5.878883 4.697021 5.042466 6.827824 13.627447 19 C 5.858569 4.228433 4.604944 6.124832 12.875609 20 C 5.189944 3.492866 3.580415 5.033292 12.100937 21 C 5.766488 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851541 1.340486 8.896646 23 C 8.459937 7.970564 6.814775 2.304412 7.769063 24 C 8.869258 8.021124 7.003899 1.338563 6.855551 25 C 10.291816 9.329586 8.367543 2.436251 5.384959 26 C 11.286636 10.495426 9.453221 3.715340 4.829049 27 C 12.605782 11.717618 10.720576 4.856419 3.506367 28 C 13.013788 11.901024 11.020346 5.057156 2.591660 29 C 12.168461 10.892659 10.111039 4.213455 3.508884 30 C 10.799147 9.570961 8.760068 2.828938 4.829961 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010036 34 H 4.282511 4.214518 3.689687 5.763110 13.109421 35 H 6.717988 5.601588 6.056177 7.743469 14.279698 36 H 6.272141 4.752649 4.177037 2.555344 9.723836 37 H 9.177191 8.868226 7.660475 3.341390 7.707836 38 H 11.132846 10.555497 9.428066 4.074915 5.627907 39 H 13.403204 12.623068 11.578171 5.820033 3.487771 40 H 12.667372 11.238222 10.562431 4.851951 3.491562 41 H 10.205212 8.824008 8.118614 2.465724 5.649231 42 H 4.204136 2.494592 2.050850 4.783285 11.989547 43 H 3.978243 3.228778 2.077004 4.574820 11.838735 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560716 1.564291 0.000000 16 C 4.341056 3.969516 3.594573 2.565990 1.398191 17 C 4.840381 4.971828 4.736706 3.836324 2.398410 18 C 5.238057 5.729034 5.117691 4.364875 2.800600 19 C 5.067302 5.565231 4.441378 3.859027 2.422323 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421694 22 C 6.831143 5.520469 3.575139 2.567058 3.605103 23 C 8.819945 7.177293 5.635647 4.726992 5.827997 24 C 9.022444 7.606578 5.685373 4.788728 5.745950 25 C 10.386092 9.031818 7.004752 6.157928 7.020546 26 C 11.494248 9.999746 8.124569 7.291089 8.226965 27 C 12.760316 11.322589 9.360002 8.550767 9.422818 28 C 13.024842 11.762094 9.617983 8.834738 9.577038 29 C 12.064693 10.958504 8.698873 7.932127 8.569139 30 C 10.721301 9.588315 7.357757 6.558977 7.239128 31 C 14.398512 13.170078 10.990350 10.229286 10.930838 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487363 3.741654 3.832503 2.795765 2.180895 35 H 6.034951 6.692163 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645526 7.894567 6.547235 5.672514 6.789789 38 H 11.467274 9.835010 8.168927 7.337270 8.364293 39 H 13.628221 12.107531 10.241297 9.438122 10.353627 40 H 12.455460 11.499242 9.150824 8.426984 8.943109 41 H 10.016156 9.045467 6.721317 5.948175 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389755 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969519 4.258900 2.988591 22 C 4.475057 5.641383 6.060763 5.465135 4.278795 23 C 6.407978 7.592690 8.190929 7.761131 6.643896 24 C 6.518125 7.594730 7.960631 7.363569 6.287379 25 C 7.821832 8.807587 9.052851 8.396686 7.400255 26 C 8.936856 9.957308 10.296954 9.712503 8.709219 27 C 10.162063 11.118642 11.366830 10.739304 9.793538 28 C 10.404182 11.260086 11.336791 10.614735 9.749953 29 C 9.470543 10.263776 10.225162 9.429960 8.605570 30 C 8.146455 8.998035 9.027805 8.249652 7.355558 31 C 11.763463 12.570729 12.585945 11.845125 11.033476 32 H 4.996509 5.235845 5.486080 5.386821 5.083811 33 H 4.296605 5.442751 6.347400 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941423 4.852677 4.840360 3.892216 2.682865 37 H 7.263815 8.453488 9.130962 8.773129 7.671970 38 H 8.977398 10.065949 10.544696 10.049597 9.003886 39 H 11.040480 12.020289 12.329412 11.745693 10.789650 40 H 9.890992 10.587153 10.407670 9.547445 8.813574 41 H 7.487245 8.271998 8.187381 7.333478 6.476628 42 H 4.065052 5.019990 5.103280 4.179694 2.924032 43 H 4.457962 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596980 7.810329 9.856893 10.014250 11.358258 33 H 4.651906 5.283627 6.628006 7.230448 8.675840 34 H 3.870695 4.582677 6.217572 6.558854 7.926764 35 H 6.001079 7.048106 9.122704 8.859004 9.887617 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844870 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473617 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108004 5.916495 7.110851 43 H 2.776042 3.502006 5.234145 5.407106 6.721357 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498061 13.747704 13.963594 12.959651 11.630608 33 H 9.529985 10.881033 11.436644 10.743296 9.373941 34 H 8.925892 10.206604 10.589886 9.770305 8.426572 35 H 11.126027 12.148568 12.065396 10.938648 9.797699 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219586 5.268025 5.307095 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317047 9.466562 9.573204 8.551183 7.264181 43 H 7.733750 8.983257 9.337799 8.524620 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855330 4.163681 0.000000 34 H 11.975973 5.215707 3.842611 0.000000 35 H 13.269970 6.135912 7.332424 4.262471 0.000000 36 H 8.629827 6.780745 5.429462 4.509845 5.818838 37 H 6.599718 10.698034 7.239584 6.963528 10.046339 38 H 4.577036 12.501046 9.261598 8.836105 11.402381 39 H 2.671658 14.634839 11.600092 11.016307 13.111435 40 H 2.674216 13.300098 11.371115 10.291476 11.063139 41 H 4.594840 10.879716 8.942915 7.882148 8.945364 42 H 10.896139 4.584380 3.830807 4.536831 6.142230 43 H 10.712057 5.131587 2.761813 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610472 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332606 4.960174 4.304857 0.000000 41 H 4.110381 4.801785 4.301775 4.958854 2.479314 42 H 2.671492 7.083284 8.492050 10.401435 8.886605 43 H 3.318042 6.064235 7.698136 9.807345 9.053713 41 42 43 41 H 0.000000 42 H 6.520788 0.000000 43 H 6.682335 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660628930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000037 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1868 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2201 199. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000867 0.000000118 0.000000268 2 9 -0.000001380 -0.000001465 0.000000682 3 9 -0.000001347 -0.000000106 -0.000000612 4 8 -0.000000013 -0.000000093 0.000000071 5 1 0.000000038 -0.000000358 0.000000355 6 7 -0.000000945 0.000000080 -0.000000590 7 7 -0.000001327 0.000000167 -0.000000782 8 7 -0.000000779 0.000000265 -0.000000657 9 7 0.000000442 0.000000196 0.000000058 10 7 0.000001918 0.000000583 0.000000403 11 6 -0.000001406 0.000000171 -0.000000749 12 6 -0.000000616 0.000000261 -0.000000454 13 6 -0.000000517 0.000000366 -0.000000593 14 6 -0.000000388 -0.000000064 -0.000000170 15 6 -0.000000902 -0.000000311 -0.000000065 16 6 -0.000000900 -0.000000776 0.000000292 17 6 -0.000001353 -0.000001140 0.000000386 18 6 -0.000001734 -0.000001086 0.000000211 19 6 -0.000001679 -0.000000903 -0.000000061 20 6 -0.000001284 -0.000000363 -0.000000215 21 6 -0.000000184 0.000000083 -0.000000145 22 6 0.000000324 0.000000110 0.000000015 23 6 0.000001229 0.000000222 0.000000424 24 6 0.000000950 0.000000208 0.000000273 25 6 0.000001172 0.000000300 0.000000272 26 6 0.000001713 0.000000405 0.000000457 27 6 0.000001909 0.000000488 0.000000479 28 6 0.000001556 0.000000467 0.000000337 29 6 0.000001009 0.000000347 0.000000179 30 6 0.000000818 0.000000303 0.000000144 31 6 0.000001776 0.000000496 0.000000296 32 1 -0.000001781 0.000000030 -0.000000889 33 1 -0.000000177 0.000000297 -0.000000360 34 1 -0.000000604 -0.000000801 0.000000432 35 1 -0.000002080 -0.000001427 0.000000313 36 1 -0.000000464 0.000000081 -0.000000291 37 1 0.000001653 0.000000242 0.000000560 38 1 0.000001978 0.000000408 0.000000562 39 1 0.000002318 0.000000532 0.000000611 40 1 0.000000761 0.000000341 0.000000035 41 1 0.000000419 0.000000233 -0.000000017 42 1 -0.000000806 0.000000455 -0.000000798 43 1 -0.000000186 0.000000635 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000016 Search for a local minimum. Step number 226 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 1.77D-11 DEPred=-1.77D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.18758381D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000925 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 -0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 -0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 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A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 -0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 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-3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11511 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08787 0.00000 0.00000 0.00001 0.00001 -3.08786 D80 0.05419 0.00000 0.00000 0.00001 0.00001 0.05420 D81 0.06450 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0.00000 0.00000 0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.609906D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198776 5.352531 7.722977 2 9 0 -0.353013 7.413174 1.487243 3 9 0 2.966467 10.152438 4.811434 4 8 0 2.742683 5.923941 5.048033 5 1 0 1.796856 5.734409 4.989636 6 7 0 5.148897 6.094972 1.614911 7 7 0 4.904322 8.154300 2.517149 8 7 0 4.749818 7.200352 3.460389 9 7 0 1.889743 7.722706 8.747284 10 7 0 -0.115155 9.158090 15.936223 11 6 0 5.141991 7.441100 1.432345 12 6 0 4.893844 5.982651 2.904679 13 6 0 4.426357 7.547099 4.820151 14 6 0 2.929920 7.315456 5.138502 15 6 0 2.021644 8.094503 4.130967 16 6 0 1.198409 7.391235 3.246300 17 6 0 0.432561 8.101844 2.334545 18 6 0 0.407873 9.498276 2.323061 19 6 0 1.253141 10.183152 3.174623 20 6 0 2.054958 9.486351 4.035989 21 6 0 2.579143 7.838790 6.473703 22 6 0 2.214445 7.117886 7.595909 23 6 0 1.759239 5.500523 9.343259 24 6 0 1.640887 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061522 6.428832 12.130137 27 6 0 0.705996 6.897850 13.384434 28 6 0 0.550903 8.274386 13.592693 29 6 0 0.755623 9.173217 12.537138 30 6 0 1.110397 8.693787 11.287464 31 6 0 0.183582 8.762082 14.885460 32 1 0 5.323339 7.910840 0.475008 33 1 0 4.805640 5.068002 3.472757 34 1 0 1.178594 6.308540 3.205816 35 1 0 -0.319245 9.997047 1.682645 36 1 0 2.596126 8.916410 6.601153 37 1 0 1.599206 4.618044 9.947929 38 1 0 1.181604 5.359945 11.990866 39 1 0 0.549184 6.204891 14.203648 40 1 0 0.635207 10.238390 12.701890 41 1 0 1.270292 9.380667 10.464039 42 1 0 4.681291 8.595154 4.962327 43 1 0 5.015463 6.929206 5.502412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045726 0.000000 3 F 5.666175 5.438085 0.000000 4 O 2.788847 4.947765 4.241020 0.000000 5 H 2.789000 4.439251 4.573700 0.966396 0.000000 6 N 6.823701 5.659060 5.607476 4.195884 4.770215 7 N 6.501579 5.408285 3.607157 4.006565 4.650313 8 N 5.300180 5.475170 3.704116 2.859795 3.634222 9 N 2.600469 7.604864 4.749089 4.200895 4.252278 10 N 9.343124 14.555904 11.586461 11.712372 11.627775 11 C 7.252357 5.495350 4.847938 4.596917 5.172721 12 C 5.556657 5.620056 4.973693 3.037253 3.741658 13 C 4.266690 5.828258 2.986494 2.349751 3.198257 14 C 3.326733 4.911099 2.856007 1.406967 1.950822 15 C 4.522424 3.618354 2.364492 2.464193 2.521485 16 C 5.019730 2.345564 3.633169 2.789978 2.478394 17 C 6.301859 1.345108 4.093970 4.176474 3.809929 18 C 7.039434 2.371748 3.628544 5.064847 4.817322 19 C 6.701988 3.619359 2.369721 4.885619 4.835412 20 C 5.541032 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800299 2.875088 2.392890 2.691253 22 C 1.769992 6.632860 4.186568 2.862903 2.980108 23 C 1.685351 8.356843 6.605691 4.426670 4.360063 24 C 2.559463 8.496012 6.070922 4.893695 4.867578 25 C 3.989952 9.716638 7.075312 6.352773 6.303237 26 C 4.677053 10.781513 8.429560 7.296397 7.211774 27 C 6.055452 11.955342 9.444491 8.636676 8.544951 28 C 6.760642 12.169662 9.299061 9.129058 9.056294 29 C 6.313199 11.243977 8.095258 8.401958 8.359088 30 C 5.005410 9.991290 6.892868 7.019039 6.992266 31 C 8.184572 13.476636 10.543413 10.553626 10.473623 32 H 8.297041 5.787336 5.420719 5.614277 6.128197 33 H 4.994103 6.004482 5.570109 2.733115 3.434793 34 H 4.728580 2.553337 4.533217 2.447050 1.973294 35 H 8.024810 2.591471 4.539754 6.106671 5.795184 36 H 3.757341 6.091734 2.206357 3.374690 3.655264 37 H 2.418547 9.121794 7.673494 5.198258 5.086256 38 H 4.387433 10.811887 8.814646 7.138486 7.038180 39 H 6.741422 12.805502 10.470917 9.418900 9.309998 40 H 7.148842 11.607184 8.228090 9.035344 9.006338 41 H 4.959978 9.332150 5.951856 6.591662 6.598602 42 H 4.929368 6.230370 2.321320 3.301655 4.062582 43 H 3.917976 6.721335 3.881374 2.526371 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008891 6.934591 6.033584 0.000000 10 N 15.562549 14.362253 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796208 14.317633 13 C 3.592256 2.429190 1.440074 4.678421 12.115597 14 C 4.339255 3.387243 2.478173 3.777714 11.369194 15 C 4.484235 3.304212 2.948238 4.633143 12.044136 16 C 4.466328 3.853274 3.562973 5.554156 12.879495 17 C 5.175831 4.475795 4.551803 6.587134 13.653619 18 C 5.878883 4.697020 5.042465 6.827827 13.627453 19 C 5.858569 4.228432 4.604944 6.124835 12.875613 20 C 5.189945 3.492865 3.580415 5.033293 12.100939 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740155 5.839812 4.851540 1.340486 8.896646 23 C 8.459935 7.970562 6.814773 2.304412 7.769062 24 C 8.869257 8.021122 7.003898 1.338563 6.855551 25 C 10.291814 9.329585 8.367542 2.436251 5.384959 26 C 11.286632 10.495422 9.453216 3.715340 4.829049 27 C 12.605778 11.717615 10.720572 4.856419 3.506366 28 C 13.013786 11.901023 11.020345 5.057156 2.591660 29 C 12.168463 10.892662 10.111041 4.213455 3.508884 30 C 10.799148 9.570964 8.760070 2.828939 4.829960 31 C 14.417881 13.252544 12.402490 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585632 14.010034 34 H 4.282510 4.214516 3.689686 5.763112 13.109424 35 H 6.717987 5.601586 6.056177 7.743473 14.279706 36 H 6.272142 4.752649 4.177038 2.555344 9.723836 37 H 9.177189 8.868224 7.660473 3.341390 7.707835 38 H 11.132839 10.555490 9.428058 4.074914 5.627907 39 H 13.403199 12.623062 11.578164 5.820032 3.487771 40 H 12.667376 11.238226 10.562435 4.851951 3.491562 41 H 10.205216 8.824014 8.118619 2.465725 5.649231 42 H 4.204136 2.494592 2.050850 4.783284 11.989546 43 H 3.978243 3.228778 2.077004 4.574818 11.838733 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560716 1.564291 0.000000 16 C 4.341055 3.969516 3.594573 2.565990 1.398191 17 C 4.840380 4.971828 4.736706 3.836324 2.398410 18 C 5.238055 5.729034 5.117691 4.364875 2.800600 19 C 5.067301 5.565231 4.441377 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421695 22 C 6.831143 5.520469 3.575138 2.567058 3.605104 23 C 8.819944 7.177291 5.635645 4.726992 5.827999 24 C 9.022443 7.606577 5.685371 4.788728 5.745953 25 C 10.386091 9.031816 7.004750 6.157928 7.020548 26 C 11.494245 9.999742 8.124563 7.291088 8.226969 27 C 12.760313 11.322584 9.359997 8.550767 9.422821 28 C 13.024842 11.762092 9.617982 8.834738 9.577040 29 C 12.064695 10.958505 8.698875 7.932128 8.569139 30 C 10.721303 9.588316 7.357759 6.558978 7.239128 31 C 14.398511 13.170076 10.990349 10.229286 10.930840 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487361 3.741653 3.832502 2.795765 2.180895 35 H 6.034950 6.692162 6.194104 5.448940 3.885063 36 H 5.947651 5.248845 2.897711 2.194042 2.665967 37 H 9.645524 7.894565 6.547233 5.672514 6.789792 38 H 11.467268 9.835003 8.168918 7.337269 8.364299 39 H 13.628216 12.107525 10.241290 9.438121 10.353632 40 H 12.455464 11.499245 9.150829 8.426985 8.943108 41 H 10.016160 9.045472 6.721323 5.948176 6.505886 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538766 4.670078 4.969520 4.258901 2.988591 22 C 4.475059 5.641385 6.060766 5.465137 4.278796 23 C 6.407982 7.592694 8.190933 7.761134 6.643898 24 C 6.518128 7.594734 7.960636 7.363572 6.287381 25 C 7.821836 8.807592 9.052857 8.396690 7.400258 26 C 8.936863 9.957318 10.296964 9.712510 8.709223 27 C 10.162070 11.118651 11.366840 10.739311 9.793542 28 C 10.404185 11.260092 11.336797 10.614739 9.749955 29 C 9.470543 10.263776 10.225163 9.429961 8.605571 30 C 8.146454 8.998034 9.027805 8.249653 7.355559 31 C 11.763467 12.570735 12.585951 11.845129 11.033478 32 H 4.996508 5.235844 5.486079 5.386821 5.083811 33 H 4.296605 5.442751 6.347400 6.234893 5.235006 34 H 1.083633 2.128760 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941423 4.852677 4.840360 3.892216 2.682865 37 H 7.263819 8.453492 9.130966 8.773133 7.671972 38 H 8.977408 10.065963 10.544709 10.049605 9.003890 39 H 11.040489 12.020301 12.329425 11.745702 10.789654 40 H 9.890989 10.587149 10.407667 9.547445 8.813575 41 H 7.487240 8.271992 8.187376 7.333475 6.476627 42 H 4.065051 5.019990 5.103279 4.179693 2.924032 43 H 4.457961 5.693281 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528277 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023819 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420971 30 C 5.104952 4.162927 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620910 5.693593 4.222991 32 H 6.596980 7.810328 9.856891 10.014249 11.358257 33 H 4.651906 5.283626 6.628003 7.230446 8.675838 34 H 3.870696 4.582679 6.217575 6.558857 7.926768 35 H 6.001080 7.048109 9.122709 8.859010 9.887623 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058039 4.652630 3.404389 40 H 6.951783 6.188908 5.915338 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899154 6.108002 5.916493 7.110849 43 H 2.776041 3.502004 5.234141 5.407102 6.721354 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498058 13.747701 13.963594 12.959653 11.630610 33 H 9.529979 10.881028 11.436642 10.743297 9.373942 34 H 8.925899 10.206610 10.589889 9.770304 8.426571 35 H 11.126039 12.148580 12.065403 10.938649 9.797699 36 H 6.254016 7.325304 7.312780 6.220074 4.921226 37 H 2.886190 4.219586 5.268024 5.307094 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317041 9.466557 9.573203 8.551186 7.264185 43 H 7.733742 8.983249 9.337797 8.524622 7.199313 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855328 4.163681 0.000000 34 H 11.975976 5.215706 3.842611 0.000000 35 H 13.269977 6.135911 7.332424 4.262471 0.000000 36 H 8.629828 6.780746 5.429463 4.509845 5.818839 37 H 6.599717 10.698033 7.239581 6.963532 10.046345 38 H 4.577036 12.501041 9.261590 8.836116 11.402398 39 H 2.671658 14.634835 11.600085 11.016316 13.111451 40 H 2.674216 13.300102 11.371118 10.291473 11.063136 41 H 4.594840 10.879721 8.942918 7.882143 8.945358 42 H 10.896138 4.584380 3.830807 4.536830 6.142229 43 H 10.712054 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213233 0.000000 39 H 8.327079 4.661736 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110384 4.801784 4.301775 4.958854 2.479314 42 H 2.671492 7.083282 8.492040 10.401428 8.886611 43 H 3.318042 6.064232 7.698123 9.807334 9.053719 41 42 43 41 H 0.000000 42 H 6.520796 0.000000 43 H 6.682343 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167531 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660003428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2844 1374. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 Conv=0.68D-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 0.000000850 0.000000136 0.000000299 2 9 -0.000001376 -0.000001470 0.000000678 3 9 -0.000001264 -0.000000038 -0.000000534 4 8 -0.000000011 -0.000000060 0.000000089 5 1 0.000000032 -0.000000376 0.000000347 6 7 -0.000000992 0.000000121 -0.000000622 7 7 -0.000001312 0.000000165 -0.000000778 8 7 -0.000000806 0.000000285 -0.000000679 9 7 0.000000451 0.000000205 0.000000023 10 7 0.000001916 0.000000583 0.000000398 11 6 -0.000001385 0.000000135 -0.000000747 12 6 -0.000000560 0.000000263 -0.000000444 13 6 -0.000000558 0.000000345 -0.000000587 14 6 -0.000000389 0.000000015 -0.000000186 15 6 -0.000000900 -0.000000489 -0.000000040 16 6 -0.000000884 -0.000000747 0.000000294 17 6 -0.000001319 -0.000001096 0.000000417 18 6 -0.000001758 -0.000001137 0.000000216 19 6 -0.000001764 -0.000000778 -0.000000152 20 6 -0.000001310 -0.000000451 -0.000000251 21 6 -0.000000178 0.000000053 -0.000000167 22 6 0.000000310 0.000000078 0.000000076 23 6 0.000001255 0.000000190 0.000000360 24 6 0.000000948 0.000000241 0.000000249 25 6 0.000001168 0.000000333 0.000000268 26 6 0.000001694 0.000000374 0.000000479 27 6 0.000001875 0.000000554 0.000000512 28 6 0.000001548 0.000000452 0.000000370 29 6 0.000001018 0.000000322 0.000000227 30 6 0.000000840 0.000000319 0.000000129 31 6 0.000001796 0.000000474 0.000000241 32 1 -0.000001786 0.000000026 -0.000000876 33 1 -0.000000175 0.000000284 -0.000000349 34 1 -0.000000611 -0.000000777 0.000000435 35 1 -0.000002062 -0.000001436 0.000000333 36 1 -0.000000463 0.000000083 -0.000000290 37 1 0.000001654 0.000000237 0.000000563 38 1 0.000001966 0.000000400 0.000000553 39 1 0.000002309 0.000000532 0.000000589 40 1 0.000000777 0.000000341 0.000000028 41 1 0.000000433 0.000000228 -0.000000014 42 1 -0.000000801 0.000000452 -0.000000802 43 1 -0.000000174 0.000000632 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000021 Search for a local minimum. Step number 227 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 Trust test= 0.00D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-9.31484018D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003033 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 -0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 -0.00000 0.00000 -0.00000 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2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 -0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 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0.00928 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08096 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 0.00000 0.00000 0.00000 0.00000 1.14671 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16748 -0.00000 0.00000 0.00000 0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00061 0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 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0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00001 -0.00001 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00004 -0.00004 -3.08790 D80 0.05420 -0.00000 0.00000 -0.00004 -0.00004 0.05416 D81 0.06451 -0.00000 0.00000 -0.00005 -0.00005 0.06447 D82 -3.07661 -0.00000 0.00000 -0.00004 -0.00004 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.049670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198790 5.352530 7.722979 2 9 0 -0.353026 7.413150 1.487264 3 9 0 2.966461 10.152437 4.811430 4 8 0 2.742703 5.923939 5.048036 5 1 0 1.796877 5.734401 4.989639 6 7 0 5.148898 6.094986 1.614902 7 7 0 4.904316 8.154313 2.517141 8 7 0 4.749822 7.200364 3.460382 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115167 9.158096 15.936216 11 6 0 5.141984 7.441114 1.432337 12 6 0 4.893853 5.982664 2.904671 13 6 0 4.426365 7.547108 4.820146 14 6 0 2.929931 7.315455 5.138503 15 6 0 2.021645 8.094495 4.130972 16 6 0 1.198407 7.391222 3.246311 17 6 0 0.432550 8.101826 2.334561 18 6 0 0.407853 9.498258 2.323076 19 6 0 1.253123 10.183140 3.174632 20 6 0 2.054951 9.486344 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214456 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061469 6.428830 12.130123 27 6 0 0.705940 6.897849 13.384418 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755670 9.173223 12.537145 30 6 0 1.110446 8.693791 11.287473 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323324 7.910855 0.474998 33 1 0 4.805657 5.068014 3.472749 34 1 0 1.178597 6.308527 3.205829 35 1 0 -0.319273 9.997024 1.682666 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599218 4.618042 9.947930 38 1 0 1.181508 5.359940 11.990843 39 1 0 0.549086 6.204888 14.203623 40 1 0 0.635292 10.238399 12.701905 41 1 0 1.270381 9.380673 10.464057 42 1 0 4.681293 8.595164 4.962320 43 1 0 5.015478 6.929219 5.502404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045712 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788847 4.947765 4.241019 0.000000 5 H 2.788998 4.439246 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607471 4.195884 4.770211 7 N 6.501585 5.408291 3.607152 4.006565 4.650311 8 N 5.300187 5.475174 3.704112 2.859796 3.634220 9 N 2.600468 7.604850 4.749090 4.200895 4.252279 10 N 9.343125 14.555879 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847932 4.596918 5.172718 12 C 5.556664 5.620059 4.973688 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019720 2.345564 3.633169 2.789979 2.478389 17 C 6.301847 1.345108 4.093970 4.176475 3.809925 18 C 7.039422 2.371748 3.628544 5.064848 4.817319 19 C 6.701980 3.619360 2.369721 4.885620 4.835410 20 C 5.541027 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800295 2.875088 2.392890 2.691255 22 C 1.769991 6.632850 4.186568 2.862903 2.980109 23 C 1.685351 8.356824 6.605691 4.426670 4.360061 24 C 2.559463 8.495993 6.070922 4.893696 4.867577 25 C 3.989952 9.716617 7.075312 6.352773 6.303237 26 C 4.677054 10.781471 8.429562 7.296397 7.211766 27 C 6.055453 11.955301 9.444492 8.636676 8.544945 28 C 6.760643 12.169638 9.299059 9.129058 9.056294 29 C 6.313199 11.243973 8.095254 8.401958 8.359095 30 C 5.005410 9.991290 6.892864 7.019039 6.992274 31 C 8.184572 13.476611 10.543410 10.553626 10.473624 32 H 8.297046 5.787343 5.420713 5.614278 6.128194 33 H 4.994112 6.004484 5.570105 2.733115 3.434790 34 H 4.728570 2.553336 4.533217 2.447052 1.973289 35 H 8.024796 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121773 7.673494 5.198258 5.086254 38 H 4.387434 10.811829 8.814651 7.138487 7.038165 39 H 6.741423 12.805448 10.470919 9.418899 9.309987 40 H 7.148842 11.607195 8.228083 9.035345 9.006350 41 H 4.959978 9.332170 5.951849 6.591663 6.598617 42 H 4.929375 6.230372 2.321318 3.301655 4.062582 43 H 3.917989 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033588 0.000000 10 N 15.562553 14.362254 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522505 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484234 3.304212 2.948239 4.633137 12.044127 16 C 4.466330 3.853279 3.562976 5.554146 12.879480 17 C 5.175833 4.475800 4.551807 6.587122 13.653597 18 C 5.878884 4.697024 5.042467 6.827814 13.627429 19 C 5.858568 4.228433 4.604944 6.124825 12.875595 20 C 5.189942 3.492864 3.580414 5.033288 12.100929 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021127 7.003904 1.338563 6.855551 25 C 10.291820 9.329588 8.367548 2.436251 5.384959 26 C 11.286647 10.495436 9.453233 3.715341 4.829049 27 C 12.605791 11.717626 10.720587 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892654 10.111036 4.213454 3.508884 30 C 10.799144 9.570956 8.760065 2.828937 4.829960 31 C 14.417886 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282515 4.214522 3.689691 5.763103 13.109410 35 H 6.717990 5.601591 6.056179 7.743458 14.279676 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177197 8.868230 7.660481 3.341391 7.707839 38 H 11.132863 10.555513 9.428085 4.074916 5.627906 39 H 13.403218 12.623080 11.578186 5.820033 3.487771 40 H 12.667366 11.238212 10.562422 4.851949 3.491562 41 H 10.205203 8.823996 8.118603 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228777 2.077004 4.574827 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594575 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422323 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827992 24 C 9.022447 7.606584 5.685378 4.788728 5.745945 25 C 10.386095 9.031823 7.004757 6.157928 7.020540 26 C 11.494257 9.999759 8.124582 7.291090 8.226955 27 C 12.760324 11.322600 9.360014 8.550768 9.422808 28 C 13.024844 11.762099 9.617988 8.834738 9.577032 29 C 12.064689 10.958502 8.698870 7.932125 8.569136 30 C 10.721297 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170083 10.990354 10.229285 10.930831 32 H 1.081683 3.131402 4.451646 5.275520 4.929599 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487368 3.741658 3.832505 2.795766 2.180895 35 H 6.034954 6.692164 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547241 5.672514 6.789784 38 H 11.467289 9.835029 8.168948 7.337274 8.364281 39 H 13.628233 12.107547 10.241313 9.438124 10.353615 40 H 12.455451 11.499235 9.150815 8.426981 8.943109 41 H 10.016146 9.045459 6.721304 5.948172 6.505891 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641376 6.060756 5.465130 4.278792 23 C 6.407969 7.592678 8.190917 7.761123 6.643892 24 C 6.518115 7.594718 7.960620 7.363560 6.287375 25 C 7.821822 8.807574 9.052837 8.396676 7.400250 26 C 8.936837 9.957283 10.296930 9.712486 8.709211 27 C 10.162045 11.118617 11.366805 10.739287 9.793529 28 C 10.404171 11.260071 11.336775 10.614723 9.749946 29 C 9.470541 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763452 12.570714 12.585928 11.845112 11.033468 32 H 4.996512 5.235849 5.486082 5.386820 5.083808 33 H 4.296607 5.442753 6.347400 6.234893 5.235004 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263805 8.453475 9.130950 8.773121 7.671966 38 H 8.977373 10.065916 10.544664 10.049576 9.003875 39 H 11.040457 12.020257 12.329381 11.745672 10.789639 40 H 9.890994 10.587156 10.407672 9.547445 8.813573 41 H 7.487252 8.272008 8.187389 7.333483 6.476630 42 H 4.065053 5.019992 5.103281 4.179694 2.924031 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628014 7.230455 8.675847 34 H 3.870694 4.582672 6.217562 6.558845 7.926755 35 H 6.001076 7.048098 9.122690 8.858990 9.887600 36 H 1.085264 2.090433 4.459575 3.869392 4.926440 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951778 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068261 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916500 7.110856 43 H 2.776043 3.502012 5.234156 5.407115 6.721367 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498069 13.747710 13.963595 12.959646 11.630603 33 H 9.529999 10.881046 11.436651 10.743296 9.373940 34 H 8.925873 10.206585 10.589876 9.770303 8.426571 35 H 11.125997 12.148537 12.065376 10.938642 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268028 5.307098 4.317986 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317062 9.466575 9.573208 8.551178 7.264175 43 H 7.733772 8.983276 9.337808 8.524617 7.199306 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975962 5.215712 3.842614 0.000000 35 H 13.269949 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698038 7.239592 6.963518 10.046325 38 H 4.577035 12.501060 9.261620 8.836080 11.402343 39 H 2.671658 14.634849 11.600109 11.016284 13.111397 40 H 2.674216 13.300089 11.371110 10.291479 11.063142 41 H 4.594839 10.879706 8.942907 7.882156 8.945374 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712065 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543067 6.332610 4.960174 4.304857 0.000000 41 H 4.110375 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083290 8.492073 10.401453 8.886592 43 H 3.318041 6.064246 7.698169 9.807371 9.053702 41 42 43 41 H 0.000000 42 H 6.520771 0.000000 43 H 6.682318 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662713225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000040 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2168 1837. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000897 0.000000101 0.000000270 2 9 -0.000001384 -0.000001454 0.000000710 3 9 -0.000001265 -0.000000037 -0.000000566 4 8 -0.000000014 -0.000000112 0.000000054 5 1 0.000000011 -0.000000379 0.000000354 6 7 -0.000000857 0.000000154 -0.000000548 7 7 -0.000001350 0.000000149 -0.000000806 8 7 -0.000000747 0.000000298 -0.000000525 9 7 0.000000441 0.000000179 0.000000083 10 7 0.000001923 0.000000578 0.000000383 11 6 -0.000001434 0.000000088 -0.000000805 12 6 -0.000000696 0.000000245 -0.000000578 13 6 -0.000000485 0.000000398 -0.000000601 14 6 -0.000000331 -0.000000043 -0.000000180 15 6 -0.000000895 -0.000000350 -0.000000055 16 6 -0.000000931 -0.000000821 0.000000281 17 6 -0.000001343 -0.000001139 0.000000353 18 6 -0.000001724 -0.000001060 0.000000203 19 6 -0.000001709 -0.000000883 -0.000000110 20 6 -0.000001385 -0.000000387 -0.000000230 21 6 -0.000000201 0.000000082 -0.000000116 22 6 0.000000310 0.000000125 0.000000009 23 6 0.000001201 0.000000215 0.000000456 24 6 0.000000977 0.000000211 0.000000219 25 6 0.000001170 0.000000290 0.000000286 26 6 0.000001701 0.000000392 0.000000473 27 6 0.000001920 0.000000412 0.000000444 28 6 0.000001553 0.000000471 0.000000354 29 6 0.000001034 0.000000370 0.000000103 30 6 0.000000821 0.000000331 0.000000136 31 6 0.000001747 0.000000528 0.000000384 32 1 -0.000001782 0.000000026 -0.000000868 33 1 -0.000000181 0.000000288 -0.000000353 34 1 -0.000000593 -0.000000792 0.000000430 35 1 -0.000002064 -0.000001435 0.000000328 36 1 -0.000000460 0.000000084 -0.000000302 37 1 0.000001648 0.000000264 0.000000558 38 1 0.000001991 0.000000418 0.000000561 39 1 0.000002321 0.000000527 0.000000623 40 1 0.000000751 0.000000364 0.000000040 41 1 0.000000411 0.000000224 -0.000000010 42 1 -0.000000803 0.000000460 -0.000000788 43 1 -0.000000196 0.000000622 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000815 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 0.000000019 Search for a local minimum. Step number 228 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -2.73D-12 DEPred=-7.05D-12 R= 3.87D-01 Trust test= 3.87D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.86891026D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 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D82 -3.07665 0.00000 0.00000 0.00003 0.00003 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.978204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198783 5.352530 7.722978 2 9 0 -0.353019 7.413166 1.487252 3 9 0 2.966465 10.152438 4.811432 4 8 0 2.742690 5.923940 5.048034 5 1 0 1.796864 5.734406 4.989638 6 7 0 5.148898 6.094977 1.614908 7 7 0 4.904319 8.154305 2.517145 8 7 0 4.749819 7.200356 3.460386 9 7 0 1.889746 7.722706 8.747284 10 7 0 -0.115161 9.158092 15.936220 11 6 0 5.141988 7.441105 1.432342 12 6 0 4.893848 5.982656 2.904676 13 6 0 4.426360 7.547102 4.820149 14 6 0 2.929924 7.315456 5.138502 15 6 0 2.021645 8.094500 4.130969 16 6 0 1.198407 7.391231 3.246304 17 6 0 0.432557 8.101838 2.334552 18 6 0 0.407865 9.498270 2.323067 19 6 0 1.253135 10.183147 3.174627 20 6 0 2.054955 9.486349 4.035990 21 6 0 2.579147 7.838789 6.473703 22 6 0 2.214450 7.117885 7.595909 23 6 0 1.759243 5.500523 9.343259 24 6 0 1.640889 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061502 6.428831 12.130132 27 6 0 0.705974 6.897850 13.384428 28 6 0 0.550901 8.274387 13.592691 29 6 0 0.755641 9.173219 12.537140 30 6 0 1.110415 8.693788 11.287467 31 6 0 0.183577 8.762084 14.885457 32 1 0 5.323332 7.910845 0.475004 33 1 0 4.805648 5.068006 3.472754 34 1 0 1.178594 6.308535 3.205821 35 1 0 -0.319256 9.997039 1.682654 36 1 0 2.596129 8.916410 6.601153 37 1 0 1.599211 4.618043 9.947930 38 1 0 1.181568 5.359943 11.990857 39 1 0 0.549146 6.204890 14.203639 40 1 0 0.635238 10.238393 12.701895 41 1 0 1.270326 9.380669 10.464046 42 1 0 4.681292 8.595157 4.962324 43 1 0 5.015469 6.929211 5.502409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045722 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439250 4.573700 0.966396 0.000000 6 N 6.823704 5.659064 5.607475 4.195884 4.770215 7 N 6.501581 5.408287 3.607155 4.006564 4.650313 8 N 5.300183 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604858 4.749090 4.200895 4.252278 10 N 9.343125 14.555893 11.586460 11.712372 11.627774 11 C 7.252359 5.495353 4.847936 4.596917 5.172721 12 C 5.556660 5.620059 4.973691 3.037253 3.741658 13 C 4.266693 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522423 3.618354 2.364493 2.464193 2.521485 16 C 5.019727 2.345564 3.633169 2.789978 2.478393 17 C 6.301856 1.345108 4.093970 4.176474 3.809928 18 C 7.039430 2.371748 3.628544 5.064847 4.817322 19 C 6.701986 3.619359 2.369721 4.885619 4.835412 20 C 5.541031 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769992 6.632856 4.186568 2.862903 2.980108 23 C 1.685351 8.356836 6.605692 4.426671 4.360062 24 C 2.559463 8.496004 6.070922 4.893696 4.867577 25 C 3.989952 9.716629 7.075312 6.352774 6.303237 26 C 4.677054 10.781497 8.429561 7.296398 7.211770 27 C 6.055452 11.955326 9.444492 8.636676 8.544948 28 C 6.760643 12.169652 9.299061 9.129058 9.056293 29 C 6.313199 11.243974 8.095257 8.401958 8.359090 30 C 5.005410 9.991289 6.892867 7.019039 6.992268 31 C 8.184572 13.476625 10.543412 10.553626 10.473622 32 H 8.297043 5.787339 5.420717 5.614277 6.128196 33 H 4.994107 6.004485 5.570108 2.733116 3.434794 34 H 4.728577 2.553337 4.533217 2.447050 1.973293 35 H 8.024805 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655264 37 H 2.418546 9.121786 7.673495 5.198259 5.086255 38 H 4.387434 10.811864 8.814648 7.138487 7.038173 39 H 6.741423 12.805480 10.470918 9.418900 9.309993 40 H 7.148842 11.607187 8.228087 9.035345 9.006342 41 H 4.959978 9.332156 5.951853 6.591662 6.598607 42 H 4.929370 6.230371 2.321319 3.301655 4.062582 43 H 3.917980 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317636 13 C 3.592256 2.429190 1.440074 4.678423 12.115599 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633141 12.044132 16 C 4.466330 3.853276 3.562975 5.554151 12.879488 17 C 5.175834 4.475796 4.551805 6.587129 13.653609 18 C 5.878884 4.697021 5.042466 6.827822 13.627443 19 C 5.858569 4.228431 4.604944 6.124831 12.875606 20 C 5.189945 3.492865 3.580415 5.033291 12.100935 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851541 1.340486 8.896646 23 C 8.459939 7.970564 6.814776 2.304412 7.769063 24 C 8.869259 8.021124 7.003900 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286638 10.495428 9.453223 3.715341 4.829049 27 C 12.605784 11.717619 10.720578 4.856419 3.506366 28 C 13.013789 11.901024 11.020347 5.057156 2.591660 29 C 12.168462 10.892659 10.111039 4.213454 3.508884 30 C 10.799147 9.570961 8.760068 2.828938 4.829960 31 C 14.417883 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585634 14.010038 34 H 4.282514 4.214518 3.689688 5.763109 13.109418 35 H 6.717990 5.601587 6.056178 7.743467 14.279693 36 H 6.272142 4.752648 4.177037 2.555344 9.723836 37 H 9.177193 8.868226 7.660476 3.341391 7.707837 38 H 11.132849 10.555499 9.428069 4.074915 5.627906 39 H 13.403207 12.623069 11.578173 5.820033 3.487771 40 H 12.667372 11.238221 10.562430 4.851951 3.491562 41 H 10.205211 8.824007 8.118613 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989547 43 H 3.978243 3.228778 2.077004 4.574822 11.838737 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341057 3.969518 3.594574 2.565990 1.398191 17 C 4.840382 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575140 2.567058 3.605103 23 C 8.819946 7.177294 5.635648 4.726992 5.827997 24 C 9.022445 7.606580 5.685374 4.788728 5.745950 25 C 10.386093 9.031820 7.004753 6.157928 7.020545 26 C 11.494250 9.999749 8.124571 7.291089 8.226964 27 C 12.760318 11.322591 9.360004 8.550768 9.422816 28 C 13.024843 11.762095 9.617984 8.834738 9.577037 29 C 12.064693 10.958505 8.698874 7.932127 8.569138 30 C 10.721301 9.588315 7.357757 6.558977 7.239127 31 C 14.398512 13.170079 10.990351 10.229286 10.930836 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487364 3.741656 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645527 7.894569 6.547236 5.672515 6.789789 38 H 11.467276 9.835013 8.168929 7.337271 8.364292 39 H 13.628223 12.107534 10.241299 9.438123 10.353626 40 H 12.455459 11.499242 9.150824 8.426984 8.943108 41 H 10.016155 9.045467 6.721316 5.948175 6.505887 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988591 22 C 4.475056 5.641382 6.060762 5.465135 4.278794 23 C 6.407977 7.592689 8.190928 7.761131 6.643896 24 C 6.518123 7.594728 7.960630 7.363568 6.287379 25 C 7.821830 8.807585 9.052849 8.396685 7.400254 26 C 8.936853 9.957304 10.296951 9.712501 8.709218 27 C 10.162060 11.118638 11.366827 10.739302 9.793537 28 C 10.404179 11.260083 11.336788 10.614733 9.749952 29 C 9.470542 10.263774 10.225160 9.429958 8.605569 30 C 8.146453 8.998033 9.027804 8.249651 7.355558 31 C 11.763460 12.570726 12.585941 11.845122 11.033474 32 H 4.996510 5.235846 5.486080 5.386820 5.083810 33 H 4.296607 5.442753 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263814 8.453486 9.130961 8.773129 7.671970 38 H 8.977395 10.065945 10.544692 10.049594 9.003885 39 H 11.040477 12.020284 12.329408 11.745690 10.789648 40 H 9.890990 10.587151 10.407668 9.547444 8.813573 41 H 7.487244 8.271997 8.187380 7.333478 6.476628 42 H 4.065052 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856893 10.014251 11.358258 33 H 4.651907 5.283628 6.628008 7.230450 8.675842 34 H 3.870695 4.582676 6.217571 6.558852 7.926762 35 H 6.001078 7.048105 9.122702 8.859002 9.887614 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207809 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068259 2.667122 2.148737 42 H 2.697290 3.899156 6.108005 5.916495 7.110852 43 H 2.776042 3.502007 5.234147 5.407107 6.721359 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498063 13.747705 13.963595 12.959650 11.630608 33 H 9.529987 10.881035 11.436646 10.743297 9.373942 34 H 8.925889 10.206600 10.589883 9.770303 8.426570 35 H 11.126023 12.148563 12.065392 10.938645 9.797697 36 H 6.254017 7.325304 7.312780 6.220072 4.921224 37 H 2.886190 4.219587 5.268025 5.307095 4.317983 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317049 9.466564 9.573205 8.551183 7.264181 43 H 7.733753 8.983260 9.337801 8.524621 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855331 4.163681 0.000000 34 H 11.975970 5.215709 3.842614 0.000000 35 H 13.269965 6.135913 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818838 37 H 6.599718 10.698035 7.239586 6.963527 10.046338 38 H 4.577036 12.501048 9.261602 8.836102 11.402377 39 H 2.671658 14.634841 11.600095 11.016303 13.111430 40 H 2.674216 13.300097 11.371116 10.291474 11.063137 41 H 4.594840 10.879715 8.942915 7.882147 8.945363 42 H 10.896140 4.584381 3.830807 4.536831 6.142231 43 H 10.712059 5.131587 2.761812 4.514549 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543072 6.332607 4.960174 4.304857 0.000000 41 H 4.110381 4.801786 4.301775 4.958854 2.479314 42 H 2.671492 7.083285 8.492053 10.401438 8.886604 43 H 3.318042 6.064237 7.698140 9.807349 9.053713 41 42 43 41 H 0.000000 42 H 6.520787 0.000000 43 H 6.682334 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660413784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000025 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3037 925. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000832 0.000000138 0.000000307 2 9 -0.000001368 -0.000001474 0.000000672 3 9 -0.000001278 -0.000000051 -0.000000534 4 8 -0.000000009 -0.000000069 0.000000090 5 1 0.000000041 -0.000000365 0.000000347 6 7 -0.000001041 0.000000134 -0.000000608 7 7 -0.000001294 0.000000214 -0.000000790 8 7 -0.000000833 0.000000270 -0.000000704 9 7 0.000000446 0.000000196 0.000000043 10 7 0.000001919 0.000000578 0.000000384 11 6 -0.000001369 0.000000112 -0.000000728 12 6 -0.000000508 0.000000227 -0.000000447 13 6 -0.000000580 0.000000347 -0.000000587 14 6 -0.000000416 0.000000004 -0.000000181 15 6 -0.000000872 -0.000000480 -0.000000019 16 6 -0.000000885 -0.000000757 0.000000284 17 6 -0.000001345 -0.000001096 0.000000408 18 6 -0.000001759 -0.000001124 0.000000223 19 6 -0.000001754 -0.000000800 -0.000000134 20 6 -0.000001292 -0.000000423 -0.000000273 21 6 -0.000000169 0.000000045 -0.000000175 22 6 0.000000317 0.000000072 0.000000088 23 6 0.000001270 0.000000211 0.000000355 24 6 0.000000937 0.000000233 0.000000256 25 6 0.000001169 0.000000331 0.000000267 26 6 0.000001706 0.000000389 0.000000433 27 6 0.000001884 0.000000497 0.000000501 28 6 0.000001562 0.000000431 0.000000320 29 6 0.000001021 0.000000366 0.000000182 30 6 0.000000846 0.000000274 0.000000112 31 6 0.000001766 0.000000519 0.000000354 32 1 -0.000001787 0.000000032 -0.000000874 33 1 -0.000000176 0.000000290 -0.000000345 34 1 -0.000000614 -0.000000783 0.000000439 35 1 -0.000002064 -0.000001438 0.000000327 36 1 -0.000000466 0.000000095 -0.000000289 37 1 0.000001657 0.000000246 0.000000552 38 1 0.000001971 0.000000410 0.000000564 39 1 0.000002313 0.000000534 0.000000607 40 1 0.000000766 0.000000348 0.000000039 41 1 0.000000423 0.000000232 -0.000000009 42 1 -0.000000801 0.000000457 -0.000000807 43 1 -0.000000167 0.000000630 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000814 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 229 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 9.55D-12 DEPred=-2.98D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.34091461D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001550 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 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1.02162 D45 0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06449 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07663 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.941753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413153 1.487262 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742701 5.923939 5.048035 5 1 0 1.796875 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749822 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929930 7.315456 5.138503 15 6 0 2.021645 8.094496 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838788 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759247 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061475 6.428830 12.130124 27 6 0 0.705946 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755665 9.173222 12.537144 30 6 0 1.110440 8.693790 11.287472 31 6 0 0.183573 8.762087 14.885454 32 1 0 5.323326 7.910853 0.474999 33 1 0 4.805656 5.068012 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319270 9.997027 1.682664 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599217 4.618042 9.947930 38 1 0 1.181519 5.359940 11.990846 39 1 0 0.549097 6.204889 14.203626 40 1 0 0.635282 10.238398 12.701903 41 1 0 1.270371 9.380672 10.464055 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015477 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045714 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475174 3.704112 2.859796 3.634221 9 N 2.600468 7.604852 4.749090 4.200895 4.252278 10 N 9.343125 14.555881 11.586458 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556664 5.620060 4.973689 3.037253 3.741656 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301849 1.345108 4.093970 4.176475 3.809925 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701981 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356826 6.605692 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781475 8.429562 7.296398 7.211767 27 C 6.055453 11.955305 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359094 30 C 5.005410 9.991290 6.892865 7.019039 6.992272 31 C 8.184572 13.476613 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128195 33 H 4.994112 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973289 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121775 7.673495 5.198258 5.086254 38 H 4.387434 10.811835 8.814650 7.138487 7.038166 39 H 6.741423 12.805453 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332167 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362254 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853278 3.562976 5.554147 12.879481 17 C 5.175834 4.475799 4.551806 6.587123 13.653599 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858568 4.228432 4.604944 6.124826 12.875597 20 C 5.189942 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495435 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892655 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601590 6.056179 7.743459 14.279679 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707839 38 H 11.132860 10.555510 9.428082 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238213 10.562424 4.851949 3.491562 41 H 10.205205 8.823998 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989549 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322599 9.360013 8.550769 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698870 7.932126 8.569136 30 C 10.721298 9.588313 7.357753 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789785 38 H 11.467287 9.835027 8.168945 7.337273 8.364283 39 H 13.628231 12.107545 10.241311 9.438124 10.353617 40 H 12.455452 11.499236 9.150817 8.426982 8.943109 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407970 7.592680 8.190919 7.761125 6.643893 24 C 6.518117 7.594720 7.960621 7.363562 6.287376 25 C 7.821823 8.807576 9.052840 8.396678 7.400251 26 C 8.936840 9.957287 10.296933 9.712489 8.709212 27 C 10.162047 11.118621 11.366809 10.739289 9.793530 28 C 10.404172 11.260073 11.336777 10.614725 9.749947 29 C 9.470540 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763453 12.570716 12.585930 11.845114 11.033469 32 H 4.996512 5.235849 5.486082 5.386820 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453477 9.130952 8.773123 7.671967 38 H 8.977377 10.065921 10.544669 10.049579 9.003877 39 H 11.040460 12.020262 12.329385 11.745675 10.789641 40 H 9.890993 10.587155 10.407671 9.547445 8.813573 41 H 7.487250 8.272006 8.187388 7.333482 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222991 32 H 6.596979 7.810329 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558846 7.926756 35 H 6.001076 7.048099 9.122692 8.858992 9.887602 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776043 3.502011 5.234154 5.407114 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716076 32 H 12.498068 13.747709 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743297 9.373940 34 H 8.925876 10.206588 10.589877 9.770303 8.426571 35 H 11.126002 12.148542 12.065379 10.938642 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317060 9.466573 9.573207 8.551179 7.264176 43 H 7.733769 8.983273 9.337807 8.524618 7.199307 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975963 5.215712 3.842615 0.000000 35 H 13.269951 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698038 7.239591 6.963520 10.046327 38 H 4.577035 12.501058 9.261617 8.836084 11.402349 39 H 2.671658 14.634848 11.600107 11.016287 13.111402 40 H 2.674216 13.300090 11.371111 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882154 8.945372 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958853 2.479314 42 H 2.671490 7.083289 8.492070 10.401451 8.886594 43 H 3.318041 6.064244 7.698164 9.807367 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662067932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2905 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1714 223. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 4 cycles NFock= 4 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 0.000000882 0.000000103 0.000000275 2 9 -0.000001380 -0.000001460 0.000000698 3 9 -0.000001300 -0.000000068 -0.000000585 4 8 -0.000000005 -0.000000106 0.000000060 5 1 0.000000018 -0.000000366 0.000000355 6 7 -0.000000900 0.000000144 -0.000000555 7 7 -0.000001336 0.000000181 -0.000000806 8 7 -0.000000768 0.000000275 -0.000000565 9 7 0.000000432 0.000000162 0.000000101 10 7 0.000001928 0.000000571 0.000000365 11 6 -0.000001418 0.000000094 -0.000000792 12 6 -0.000000653 0.000000238 -0.000000547 13 6 -0.000000501 0.000000386 -0.000000592 14 6 -0.000000359 -0.000000072 -0.000000177 15 6 -0.000000868 -0.000000333 -0.000000029 16 6 -0.000000937 -0.000000826 0.000000264 17 6 -0.000001358 -0.000001132 0.000000356 18 6 -0.000001725 -0.000001068 0.000000209 19 6 -0.000001695 -0.000000895 -0.000000084 20 6 -0.000001345 -0.000000343 -0.000000235 21 6 -0.000000194 0.000000086 -0.000000120 22 6 0.000000314 0.000000114 0.000000025 23 6 0.000001212 0.000000238 0.000000443 24 6 0.000000969 0.000000227 0.000000230 25 6 0.000001172 0.000000289 0.000000279 26 6 0.000001718 0.000000415 0.000000418 27 6 0.000001931 0.000000341 0.000000435 28 6 0.000001573 0.000000443 0.000000281 29 6 0.000001039 0.000000423 0.000000050 30 6 0.000000828 0.000000276 0.000000117 31 6 0.000001707 0.000000584 0.000000531 32 1 -0.000001782 0.000000030 -0.000000873 33 1 -0.000000180 0.000000295 -0.000000353 34 1 -0.000000598 -0.000000801 0.000000431 35 1 -0.000002071 -0.000001432 0.000000319 36 1 -0.000000463 0.000000088 -0.000000300 37 1 0.000001653 0.000000262 0.000000552 38 1 0.000001988 0.000000423 0.000000571 39 1 0.000002320 0.000000530 0.000000644 40 1 0.000000743 0.000000369 0.000000054 41 1 0.000000405 0.000000228 -0.000000003 42 1 -0.000000805 0.000000465 -0.000000792 43 1 -0.000000191 0.000000624 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000815 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 0.000000025 Search for a local minimum. Step number 230 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -1.41D-11 DEPred=-1.94D-12 R= 7.26D+00 Trust test= 7.26D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-8.90745286D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 -0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 -0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 -0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 0.00000 0.00000 -0.00000 -0.00000 1.30229 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 -0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 -0.00000 -0.00000 2.00061 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03484 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19521 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00001 0.00001 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 -0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00177 D79 -3.08790 0.00000 0.00000 0.00004 0.00004 -3.08786 D80 0.05417 0.00000 0.00000 0.00004 0.00004 0.05420 D81 0.06447 0.00000 0.00000 0.00004 0.00004 0.06451 D82 -3.07665 0.00000 0.00000 0.00004 0.00004 -3.07661 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.560502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198778 5.352531 7.722977 2 9 0 -0.353014 7.413174 1.487244 3 9 0 2.966468 10.152439 4.811433 4 8 0 2.742683 5.923941 5.048032 5 1 0 1.796856 5.734409 4.989637 6 7 0 5.148897 6.094971 1.614911 7 7 0 4.904321 8.154300 2.517148 8 7 0 4.749818 7.200352 3.460389 9 7 0 1.889743 7.722706 8.747284 10 7 0 -0.115157 9.158090 15.936223 11 6 0 5.141991 7.441100 1.432345 12 6 0 4.893845 5.982651 2.904679 13 6 0 4.426357 7.547099 4.820151 14 6 0 2.929920 7.315456 5.138502 15 6 0 2.021644 8.094503 4.130967 16 6 0 1.198408 7.391235 3.246300 17 6 0 0.432561 8.101844 2.334546 18 6 0 0.407873 9.498276 2.323062 19 6 0 1.253141 10.183152 3.174624 20 6 0 2.054958 9.486351 4.035989 21 6 0 2.579143 7.838790 6.473703 22 6 0 2.214445 7.117886 7.595909 23 6 0 1.759240 5.500523 9.343259 24 6 0 1.640887 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067500 26 6 0 1.061522 6.428832 12.130137 27 6 0 0.705995 6.897850 13.384433 28 6 0 0.550903 8.274386 13.592693 29 6 0 0.755624 9.173217 12.537138 30 6 0 1.110398 8.693786 11.287464 31 6 0 0.183581 8.762082 14.885460 32 1 0 5.323338 7.910839 0.475007 33 1 0 4.805642 5.068002 3.472757 34 1 0 1.178593 6.308540 3.205817 35 1 0 -0.319246 9.997048 1.682646 36 1 0 2.596126 8.916410 6.601153 37 1 0 1.599207 4.618043 9.947929 38 1 0 1.181603 5.359945 11.990866 39 1 0 0.549182 6.204891 14.203648 40 1 0 0.635207 10.238390 12.701889 41 1 0 1.270293 9.380667 10.464039 42 1 0 4.681292 8.595154 4.962327 43 1 0 5.015463 6.929206 5.502412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045727 0.000000 3 F 5.666176 5.438085 0.000000 4 O 2.788848 4.947764 4.241020 0.000000 5 H 2.789000 4.439252 4.573700 0.966396 0.000000 6 N 6.823701 5.659062 5.607477 4.195884 4.770216 7 N 6.501579 5.408285 3.607157 4.006564 4.650313 8 N 5.300180 5.475170 3.704116 2.859795 3.634223 9 N 2.600469 7.604864 4.749090 4.200895 4.252277 10 N 9.343125 14.555903 11.586461 11.712372 11.627774 11 C 7.252357 5.495350 4.847938 4.596917 5.172722 12 C 5.556657 5.620057 4.973693 3.037253 3.741659 13 C 4.266690 5.828258 2.986494 2.349751 3.198257 14 C 3.326734 4.911099 2.856008 1.406967 1.950822 15 C 4.522425 3.618354 2.364493 2.464193 2.521485 16 C 5.019731 2.345564 3.633169 2.789978 2.478394 17 C 6.301860 1.345108 4.093970 4.176474 3.809929 18 C 7.039434 2.371748 3.628544 5.064847 4.817323 19 C 6.701988 3.619359 2.369721 4.885619 4.835412 20 C 5.541032 4.073389 1.369611 3.766691 3.879837 21 C 2.808353 5.800299 2.875088 2.392891 2.691253 22 C 1.769992 6.632860 4.186568 2.862903 2.980108 23 C 1.685351 8.356843 6.605692 4.426671 4.360062 24 C 2.559463 8.496011 6.070922 4.893696 4.867577 25 C 3.989952 9.716637 7.075313 6.352774 6.303237 26 C 4.677054 10.781512 8.429560 7.296398 7.211773 27 C 6.055452 11.955341 9.444492 8.636676 8.544950 28 C 6.760642 12.169661 9.299062 9.129058 9.056293 29 C 6.313199 11.243975 8.095259 8.401958 8.359087 30 C 5.005410 9.991289 6.892869 7.019039 6.992265 31 C 8.184572 13.476635 10.543413 10.553626 10.473623 32 H 8.297041 5.787336 5.420719 5.614277 6.128198 33 H 4.994104 6.004484 5.570109 2.733116 3.434795 34 H 4.728580 2.553337 4.533217 2.447050 1.973295 35 H 8.024810 2.591471 4.539754 6.106671 5.795185 36 H 3.757341 6.091733 2.206358 3.374690 3.655263 37 H 2.418547 9.121794 7.673495 5.198259 5.086256 38 H 4.387433 10.811886 8.814646 7.138487 7.038179 39 H 6.741423 12.805501 10.470917 9.418900 9.309997 40 H 7.148842 11.607183 8.228090 9.035345 9.006337 41 H 4.959978 9.332149 5.951856 6.591662 6.598601 42 H 4.929368 6.230370 2.321320 3.301655 4.062582 43 H 3.917976 6.721335 3.881374 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008892 6.934591 6.033584 0.000000 10 N 15.562549 14.362254 13.533187 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010290 15.522504 12 C 1.319534 2.205980 1.346236 6.796208 14.317634 13 C 3.592256 2.429190 1.440074 4.678421 12.115598 14 C 4.339255 3.387243 2.478173 3.777715 11.369194 15 C 4.484236 3.304211 2.948239 4.633143 12.044136 16 C 4.466329 3.853274 3.562974 5.554155 12.879494 17 C 5.175832 4.475794 4.551804 6.587134 13.653618 18 C 5.878884 4.697019 5.042466 6.827827 13.627452 19 C 5.858570 4.228431 4.604943 6.124834 12.875613 20 C 5.189946 3.492865 3.580416 5.033293 12.100939 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740156 5.839812 4.851540 1.340486 8.896646 23 C 8.459936 7.970562 6.814774 2.304412 7.769062 24 C 8.869257 8.021123 7.003898 1.338563 6.855551 25 C 10.291815 9.329585 8.367542 2.436251 5.384959 26 C 11.286633 10.495423 9.453217 3.715340 4.829049 27 C 12.605779 11.717615 10.720573 4.856419 3.506367 28 C 13.013787 11.901023 11.020346 5.057156 2.591660 29 C 12.168463 10.892662 10.111041 4.213455 3.508884 30 C 10.799149 9.570964 8.760071 2.828938 4.829961 31 C 14.417882 13.252544 12.402491 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585633 14.010035 34 H 4.282512 4.214516 3.689686 5.763112 13.109423 35 H 6.717989 5.601586 6.056177 7.743472 14.279704 36 H 6.272142 4.752649 4.177038 2.555344 9.723836 37 H 9.177190 8.868224 7.660473 3.341390 7.707836 38 H 11.132840 10.555490 9.428059 4.074914 5.627907 39 H 13.403200 12.623063 11.578165 5.820033 3.487771 40 H 12.667376 11.238226 10.562435 4.851951 3.491562 41 H 10.205216 8.824013 8.118619 2.465725 5.649231 42 H 4.204136 2.494593 2.050850 4.783284 11.989546 43 H 3.978243 3.228778 2.077004 4.574819 11.838733 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259346 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341056 3.969517 3.594573 2.565990 1.398191 17 C 4.840380 4.971829 4.736706 3.836324 2.398410 18 C 5.238056 5.729035 5.117691 4.364875 2.800600 19 C 5.067301 5.565231 4.441377 3.859026 2.422322 20 C 4.526786 4.649199 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421695 22 C 6.831143 5.520469 3.575138 2.567058 3.605104 23 C 8.819944 7.177291 5.635646 4.726992 5.828000 24 C 9.022444 7.606577 5.685372 4.788728 5.745953 25 C 10.386091 9.031817 7.004750 6.157928 7.020548 26 C 11.494245 9.999743 8.124564 7.291088 8.226969 27 C 12.760314 11.322585 9.359998 8.550767 9.422821 28 C 13.024842 11.762093 9.617982 8.834739 9.577040 29 C 12.064695 10.958506 8.698876 7.932128 8.569139 30 C 10.721304 9.588317 7.357760 6.558978 7.239128 31 C 14.398512 13.170077 10.990350 10.229286 10.930840 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164564 34 H 4.487362 3.741655 3.832502 2.795765 2.180895 35 H 6.034950 6.692164 6.194104 5.448940 3.885063 36 H 5.947651 5.248845 2.897711 2.194042 2.665967 37 H 9.645525 7.894566 6.547233 5.672515 6.789792 38 H 11.467268 9.835004 8.168919 7.337270 8.364298 39 H 13.628217 12.107526 10.241291 9.438122 10.353632 40 H 12.455464 11.499245 9.150829 8.426985 8.943108 41 H 10.016160 9.045472 6.721323 5.948176 6.505886 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493097 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793372 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538765 4.670078 4.969520 4.258901 2.988591 22 C 4.475059 5.641385 6.060766 5.465137 4.278796 23 C 6.407982 7.592695 8.190934 7.761134 6.643899 24 C 6.518128 7.594734 7.960636 7.363572 6.287381 25 C 7.821835 8.807592 9.052856 8.396690 7.400257 26 C 8.936863 9.957317 10.296964 9.712510 8.709223 27 C 10.162069 11.118650 11.366840 10.739311 9.793542 28 C 10.404184 11.260091 11.336796 10.614739 9.749955 29 C 9.470543 10.263776 10.225162 9.429961 8.605571 30 C 8.146454 8.998034 9.027805 8.249652 7.355559 31 C 11.763466 12.570734 12.585950 11.845129 11.033478 32 H 4.996508 5.235844 5.486079 5.386820 5.083811 33 H 4.296607 5.442753 6.347402 6.234894 5.235008 34 H 1.083633 2.128760 3.398188 3.875454 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381698 36 H 3.941423 4.852677 4.840360 3.892216 2.682864 37 H 7.263819 8.453493 9.130967 8.773133 7.671973 38 H 8.977408 10.065962 10.544709 10.049605 9.003890 39 H 11.040488 12.020301 12.329424 11.745701 10.789654 40 H 9.890989 10.587148 10.407666 9.547444 8.813574 41 H 7.487240 8.271991 8.187375 7.333475 6.476627 42 H 4.065052 5.019990 5.103280 4.179693 2.924032 43 H 4.457961 5.693281 6.159406 5.491978 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424110 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553536 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507300 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470793 5.546917 4.969586 3.755921 2.420972 30 C 5.104952 4.162927 3.794451 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222992 32 H 6.596980 7.810328 9.856892 10.014249 11.358257 33 H 4.651907 5.283627 6.628004 7.230447 8.675839 34 H 3.870695 4.582678 6.217575 6.558857 7.926767 35 H 6.001080 7.048109 9.122709 8.859009 9.887622 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237860 2.942133 38 H 6.207808 4.844870 2.713530 2.746424 2.166888 39 H 8.157354 6.875237 5.058039 4.652630 3.404389 40 H 6.951783 6.188908 5.915339 4.624227 3.405289 41 H 4.473618 3.773297 4.068259 2.667122 2.148737 42 H 2.697290 3.899155 6.108002 5.916493 7.110849 43 H 2.776041 3.502004 5.234141 5.407103 6.721354 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408944 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498059 13.747701 13.963594 12.959653 11.630610 33 H 9.529980 10.881029 11.436643 10.743298 9.373943 34 H 8.925899 10.206610 10.589889 9.770304 8.426570 35 H 11.126039 12.148579 12.065402 10.938648 9.797699 36 H 6.254016 7.325304 7.312780 6.220073 4.921226 37 H 2.886190 4.219586 5.268024 5.307094 4.317982 38 H 1.084590 2.129175 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410402 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317042 9.466557 9.573203 8.551186 7.264185 43 H 7.733742 8.983250 9.337797 8.524623 7.199314 31 32 33 34 35 31 C 0.000000 32 H 15.323278 0.000000 33 H 12.855329 4.163681 0.000000 34 H 11.975975 5.215706 3.842613 0.000000 35 H 13.269976 6.135911 7.332425 4.262471 0.000000 36 H 8.629828 6.780746 5.429463 4.509845 5.818838 37 H 6.599717 10.698033 7.239582 6.963532 10.046345 38 H 4.577036 12.501041 9.261591 8.836115 11.402397 39 H 2.671659 14.634835 11.600086 11.016315 13.111450 40 H 2.674216 13.300102 11.371118 10.291472 11.063135 41 H 4.594840 10.879721 8.942919 7.882142 8.945357 42 H 10.896139 4.584381 3.830807 4.536830 6.142230 43 H 10.712055 5.131587 2.761812 4.514548 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610471 2.213233 0.000000 39 H 8.327079 4.661736 2.451590 0.000000 40 H 6.543074 6.332605 4.960174 4.304857 0.000000 41 H 4.110384 4.801784 4.301775 4.958854 2.479314 42 H 2.671493 7.083282 8.492041 10.401428 8.886611 43 H 3.318043 6.064232 7.698123 9.807335 9.053719 41 42 43 41 H 0.000000 42 H 6.520796 0.000000 43 H 6.682343 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167530 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5659316494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000035 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3466 1168. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2839 2593. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 Conv=0.49D-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 0.000000819 0.000000150 0.000000336 2 9 -0.000001367 -0.000001478 0.000000662 3 9 -0.000001258 -0.000000030 -0.000000510 4 8 -0.000000011 -0.000000047 0.000000100 5 1 0.000000043 -0.000000369 0.000000344 6 7 -0.000001057 0.000000123 -0.000000631 7 7 -0.000001290 0.000000201 -0.000000775 8 7 -0.000000838 0.000000272 -0.000000736 9 7 0.000000454 0.000000181 0.000000014 10 7 0.000001919 0.000000577 0.000000385 11 6 -0.000001363 0.000000130 -0.000000717 12 6 -0.000000494 0.000000244 -0.000000407 13 6 -0.000000592 0.000000332 -0.000000584 14 6 -0.000000431 0.000000029 -0.000000175 15 6 -0.000000875 -0.000000558 -0.000000019 16 6 -0.000000865 -0.000000713 0.000000294 17 6 -0.000001335 -0.000001101 0.000000438 18 6 -0.000001796 -0.000001212 0.000000193 19 6 -0.000001774 -0.000000631 -0.000000157 20 6 -0.000001266 -0.000000521 -0.000000255 21 6 -0.000000172 0.000000029 -0.000000171 22 6 0.000000318 0.000000083 0.000000094 23 6 0.000001283 0.000000197 0.000000318 24 6 0.000000937 0.000000251 0.000000242 25 6 0.000001169 0.000000338 0.000000266 26 6 0.000001703 0.000000390 0.000000451 27 6 0.000001871 0.000000572 0.000000528 28 6 0.000001560 0.000000425 0.000000328 29 6 0.000001007 0.000000330 0.000000244 30 6 0.000000843 0.000000281 0.000000123 31 6 0.000001791 0.000000487 0.000000268 32 1 -0.000001787 0.000000032 -0.000000879 33 1 -0.000000175 0.000000286 -0.000000345 34 1 -0.000000618 -0.000000774 0.000000441 35 1 -0.000002065 -0.000001429 0.000000327 36 1 -0.000000466 0.000000083 -0.000000287 37 1 0.000001660 0.000000245 0.000000551 38 1 0.000001964 0.000000401 0.000000561 39 1 0.000002311 0.000000539 0.000000590 40 1 0.000000774 0.000000334 0.000000034 41 1 0.000000430 0.000000233 -0.000000012 42 1 -0.000000799 0.000000453 -0.000000810 43 1 -0.000000163 0.000000636 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000026 Search for a local minimum. Step number 231 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -1.14D-11 DEPred=-5.56D-12 R= 2.04D+00 Trust test= 2.04D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.02351358D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 -0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 -0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86642 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30229 -0.00000 0.00000 0.00001 0.00001 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03484 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19521 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90277 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00177 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08786 -0.00000 0.00000 -0.00004 -0.00004 -3.08790 D80 0.05420 -0.00000 0.00000 -0.00004 -0.00004 0.05417 D81 0.06451 -0.00000 0.00000 -0.00004 -0.00004 0.06447 D82 -3.07661 -0.00000 0.00000 -0.00004 -0.00004 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.753052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353025 7.413153 1.487263 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742701 5.923939 5.048036 5 1 0 1.796875 5.734402 4.989638 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154312 2.517142 8 7 0 4.749822 7.200362 3.460383 9 7 0 1.889750 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441113 1.432337 12 6 0 4.893852 5.982663 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929930 7.315455 5.138503 15 6 0 2.021645 8.094496 4.130972 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432551 8.101828 2.334560 18 6 0 0.407855 9.498260 2.323075 19 6 0 1.253125 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579154 7.838788 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343259 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061475 6.428830 12.130124 27 6 0 0.705946 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592688 29 6 0 0.755665 9.173223 12.537144 30 6 0 1.110440 8.693790 11.287472 31 6 0 0.183574 8.762087 14.885454 32 1 0 5.323326 7.910854 0.474999 33 1 0 4.805656 5.068012 3.472750 34 1 0 1.178597 6.308528 3.205828 35 1 0 -0.319271 9.997027 1.682664 36 1 0 2.596135 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947929 38 1 0 1.181518 5.359940 11.990846 39 1 0 0.549096 6.204889 14.203626 40 1 0 0.635282 10.238398 12.701903 41 1 0 1.270371 9.380672 10.464055 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015477 6.929218 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045713 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241019 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659064 5.607472 4.195884 4.770211 7 N 6.501585 5.408291 3.607152 4.006565 4.650312 8 N 5.300187 5.475173 3.704112 2.859796 3.634220 9 N 2.600468 7.604851 4.749090 4.200895 4.252279 10 N 9.343125 14.555881 11.586458 11.712372 11.627775 11 C 7.252362 5.495355 4.847933 4.596918 5.172718 12 C 5.556664 5.620059 4.973689 3.037253 3.741655 13 C 4.266697 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522419 3.618354 2.364492 2.464193 2.521483 16 C 5.019721 2.345564 3.633169 2.789979 2.478390 17 C 6.301848 1.345108 4.093970 4.176475 3.809925 18 C 7.039423 2.371748 3.628544 5.064848 4.817319 19 C 6.701981 3.619359 2.369721 4.885619 4.835410 20 C 5.541028 4.073389 1.369611 3.766691 3.879835 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356825 6.605691 4.426670 4.360061 24 C 2.559463 8.495994 6.070922 4.893696 4.867577 25 C 3.989952 9.716618 7.075312 6.352773 6.303237 26 C 4.677054 10.781475 8.429561 7.296397 7.211767 27 C 6.055453 11.955304 9.444492 8.636676 8.544945 28 C 6.760643 12.169640 9.299060 9.129058 9.056294 29 C 6.313199 11.243972 8.095254 8.401958 8.359094 30 C 5.005410 9.991289 6.892865 7.019039 6.992273 31 C 8.184572 13.476613 10.543410 10.553626 10.473624 32 H 8.297045 5.787343 5.420714 5.614278 6.128194 33 H 4.994112 6.004484 5.570105 2.733115 3.434790 34 H 4.728570 2.553336 4.533217 2.447051 1.973289 35 H 8.024797 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091733 2.206359 3.374690 3.655266 37 H 2.418546 9.121774 7.673494 5.198258 5.086254 38 H 4.387434 10.811834 8.814650 7.138487 7.038167 39 H 6.741423 12.805453 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228083 9.035345 9.006348 41 H 4.959978 9.332167 5.951849 6.591663 6.598616 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917988 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362254 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796212 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339254 3.387243 2.478173 3.777714 11.369193 15 C 4.484234 3.304213 2.948239 4.633138 12.044128 16 C 4.466330 3.853279 3.562976 5.554146 12.879481 17 C 5.175833 4.475799 4.551806 6.587123 13.653599 18 C 5.878884 4.697024 5.042467 6.827815 13.627431 19 C 5.858568 4.228433 4.604944 6.124826 12.875597 20 C 5.189942 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839814 4.851543 1.340486 8.896646 23 C 8.459942 7.970568 6.814781 2.304412 7.769064 24 C 8.869262 8.021126 7.003904 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495435 9.453231 3.715341 4.829049 27 C 12.605790 11.717625 10.720586 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168459 10.892655 10.111037 4.213454 3.508884 30 C 10.799145 9.570957 8.760065 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585637 14.010042 34 H 4.282515 4.214522 3.689690 5.763104 13.109411 35 H 6.717990 5.601591 6.056179 7.743459 14.279678 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868230 7.660480 3.341391 7.707839 38 H 11.132861 10.555511 9.428083 4.074916 5.627906 39 H 13.403216 12.623078 11.578184 5.820033 3.487771 40 H 12.667367 11.238213 10.562424 4.851950 3.491562 41 H 10.205205 8.823998 8.118605 2.465722 5.649231 42 H 4.204136 2.494592 2.050849 4.783288 11.989550 43 H 3.978243 3.228777 2.077004 4.574826 11.838743 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649196 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177299 5.635653 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386095 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999758 8.124580 7.291090 8.226956 27 C 12.760324 11.322599 9.360013 8.550768 9.422809 28 C 13.024844 11.762098 9.617987 8.834738 9.577032 29 C 12.064690 10.958503 8.698871 7.932126 8.569136 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795766 2.180895 35 H 6.034954 6.692164 6.194106 5.448940 3.885063 36 H 5.947648 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894574 6.547240 5.672514 6.789785 38 H 11.467287 9.835027 8.168945 7.337273 8.364283 39 H 13.628231 12.107545 10.241311 9.438124 10.353617 40 H 12.455452 11.499236 9.150817 8.426982 8.943108 41 H 10.016147 9.045460 6.721306 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670075 4.969517 4.258899 2.988590 22 C 4.475051 5.641377 6.060757 5.465131 4.278792 23 C 6.407970 7.592679 8.190918 7.761124 6.643893 24 C 6.518116 7.594719 7.960621 7.363561 6.287375 25 C 7.821823 8.807575 9.052839 8.396677 7.400250 26 C 8.936839 9.957286 10.296933 9.712488 8.709212 27 C 10.162047 11.118620 11.366808 10.739289 9.793530 28 C 10.404172 11.260073 11.336776 10.614724 9.749947 29 C 9.470540 10.263772 10.225156 9.429955 8.605567 30 C 8.146453 8.998032 9.027802 8.249649 7.355556 31 C 11.763453 12.570715 12.585929 11.845113 11.033469 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296606 5.442752 6.347400 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263806 8.453476 9.130951 8.773122 7.671966 38 H 8.977377 10.065920 10.544668 10.049578 9.003877 39 H 11.040460 12.020262 12.329385 11.745674 10.789640 40 H 9.890993 10.587154 10.407670 9.547444 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805919 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104949 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856896 10.014252 11.358260 33 H 4.651907 5.283630 6.628013 7.230454 8.675846 34 H 3.870694 4.582672 6.217563 6.558846 7.926755 35 H 6.001076 7.048099 9.122691 8.858991 9.887601 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942135 38 H 6.207812 4.844872 2.713530 2.746425 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473613 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108010 5.916499 7.110855 43 H 2.776043 3.502011 5.234155 5.407114 6.721366 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747710 13.963595 12.959647 11.630604 33 H 9.529997 10.881044 11.436650 10.743297 9.373940 34 H 8.925876 10.206588 10.589877 9.770302 8.426570 35 H 11.126001 12.148541 12.065378 10.938641 9.797695 36 H 6.254018 7.325305 7.312779 6.220069 4.921221 37 H 2.886190 4.219588 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395563 2.146080 1.084159 42 H 8.317060 9.466573 9.573208 8.551179 7.264176 43 H 7.733769 8.983274 9.337807 8.524618 7.199308 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855336 4.163681 0.000000 34 H 11.975963 5.215712 3.842614 0.000000 35 H 13.269951 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509845 5.818837 37 H 6.599720 10.698038 7.239591 6.963519 10.046326 38 H 4.577036 12.501058 9.261617 8.836083 11.402348 39 H 2.671658 14.634848 11.600107 11.016287 13.111401 40 H 2.674216 13.300090 11.371111 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882154 8.945371 42 H 10.896143 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610476 2.213231 0.000000 39 H 8.327082 4.661737 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492070 10.401451 8.886594 43 H 3.318041 6.064245 7.698165 9.807368 9.053704 41 42 43 41 H 0.000000 42 H 6.520774 0.000000 43 H 6.682321 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5662375641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000035 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2126 407. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000893 0.000000104 0.000000282 2 9 -0.000001388 -0.000001459 0.000000702 3 9 -0.000001286 -0.000000046 -0.000000583 4 8 -0.000000013 -0.000000117 0.000000055 5 1 0.000000016 -0.000000374 0.000000354 6 7 -0.000000856 0.000000134 -0.000000555 7 7 -0.000001351 0.000000136 -0.000000789 8 7 -0.000000745 0.000000293 -0.000000540 9 7 0.000000441 0.000000149 0.000000077 10 7 0.000001924 0.000000578 0.000000384 11 6 -0.000001435 0.000000112 -0.000000812 12 6 -0.000000701 0.000000260 -0.000000546 13 6 -0.000000474 0.000000389 -0.000000601 14 6 -0.000000345 -0.000000045 -0.000000150 15 6 -0.000000885 -0.000000352 -0.000000048 16 6 -0.000000936 -0.000000804 0.000000275 17 6 -0.000001346 -0.000001162 0.000000362 18 6 -0.000001754 -0.000001140 0.000000167 19 6 -0.000001692 -0.000000739 -0.000000086 20 6 -0.000001341 -0.000000440 -0.000000196 21 6 -0.000000209 0.000000082 -0.000000101 22 6 0.000000315 0.000000143 0.000000004 23 6 0.000001204 0.000000223 0.000000441 24 6 0.000000981 0.000000232 0.000000208 25 6 0.000001172 0.000000284 0.000000282 26 6 0.000001704 0.000000397 0.000000474 27 6 0.000001922 0.000000418 0.000000443 28 6 0.000001555 0.000000474 0.000000347 29 6 0.000001031 0.000000364 0.000000110 30 6 0.000000817 0.000000332 0.000000142 31 6 0.000001748 0.000000525 0.000000377 32 1 -0.000001780 0.000000028 -0.000000878 33 1 -0.000000179 0.000000292 -0.000000360 34 1 -0.000000593 -0.000000796 0.000000427 35 1 -0.000002072 -0.000001419 0.000000320 36 1 -0.000000460 0.000000067 -0.000000303 37 1 0.000001650 0.000000265 0.000000558 38 1 0.000001986 0.000000417 0.000000559 39 1 0.000002318 0.000000528 0.000000622 40 1 0.000000754 0.000000359 0.000000040 41 1 0.000000414 0.000000223 -0.000000010 42 1 -0.000000805 0.000000458 -0.000000789 43 1 -0.000000199 0.000000628 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000016 Search for a local minimum. Step number 232 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.23D-11 DEPred=-5.75D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.88847911D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 -0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08096 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 -0.00000 -0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 -0.00000 -0.00000 -3.04645 D34 1.12139 0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 -0.00000 -0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00000 0.00000 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00000 0.00000 -1.95770 D48 1.19521 0.00000 0.00000 0.00000 0.00000 1.19521 D49 2.22749 0.00000 0.00000 0.00000 0.00000 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90277 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 0.00000 0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05919 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 -0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 -0.00000 0.00000 -0.00000 -0.00000 -2.98939 D67 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 0.00000 0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05641 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08467 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00000 0.00000 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08790 0.00000 0.00000 0.00002 0.00002 -3.08788 D80 0.05417 0.00000 0.00000 0.00002 0.00002 0.05419 D81 0.06447 0.00000 0.00000 0.00002 0.00002 0.06449 D82 -3.07665 0.00000 0.00000 0.00002 0.00002 -3.07663 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.688046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198784 5.352530 7.722978 2 9 0 -0.353020 7.413164 1.487253 3 9 0 2.966465 10.152438 4.811432 4 8 0 2.742692 5.923940 5.048034 5 1 0 1.796865 5.734405 4.989638 6 7 0 5.148898 6.094978 1.614907 7 7 0 4.904319 8.154305 2.517145 8 7 0 4.749820 7.200357 3.460386 9 7 0 1.889746 7.722705 8.747284 10 7 0 -0.115162 9.158093 15.936220 11 6 0 5.141988 7.441106 1.432341 12 6 0 4.893848 5.982657 2.904675 13 6 0 4.426361 7.547103 4.820148 14 6 0 2.929925 7.315456 5.138503 15 6 0 2.021645 8.094500 4.130969 16 6 0 1.198407 7.391230 3.246305 17 6 0 0.432556 8.101837 2.334553 18 6 0 0.407864 9.498269 2.323068 19 6 0 1.253133 10.183147 3.174628 20 6 0 2.054955 9.486348 4.035991 21 6 0 2.579148 7.838789 6.473703 22 6 0 2.214450 7.117885 7.595909 23 6 0 1.759243 5.500523 9.343259 24 6 0 1.640889 6.844519 9.726370 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061499 6.428831 12.130131 27 6 0 0.705971 6.897850 13.384427 28 6 0 0.550900 8.274387 13.592690 29 6 0 0.755643 9.173220 12.537141 30 6 0 1.110418 8.693788 11.287468 31 6 0 0.183577 8.762084 14.885457 32 1 0 5.323332 7.910846 0.475003 33 1 0 4.805649 5.068007 3.472753 34 1 0 1.178595 6.308534 3.205822 35 1 0 -0.319258 9.997038 1.682655 36 1 0 2.596130 8.916410 6.601153 37 1 0 1.599212 4.618043 9.947930 38 1 0 1.181563 5.359943 11.990856 39 1 0 0.549141 6.204890 14.203637 40 1 0 0.635243 10.238394 12.701896 41 1 0 1.270330 9.380669 10.464046 42 1 0 4.681293 8.595158 4.962324 43 1 0 5.015470 6.929211 5.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045721 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823704 5.659064 5.607475 4.195884 4.770214 7 N 6.501582 5.408288 3.607155 4.006564 4.650312 8 N 5.300183 5.475172 3.704114 2.859795 3.634222 9 N 2.600468 7.604858 4.749090 4.200895 4.252278 10 N 9.343125 14.555892 11.586460 11.712372 11.627774 11 C 7.252359 5.495353 4.847935 4.596917 5.172720 12 C 5.556660 5.620059 4.973691 3.037253 3.741658 13 C 4.266693 5.828259 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522422 3.618354 2.364493 2.464193 2.521484 16 C 5.019726 2.345564 3.633169 2.789978 2.478392 17 C 6.301855 1.345108 4.093970 4.176474 3.809927 18 C 7.039429 2.371748 3.628544 5.064847 4.817321 19 C 6.701985 3.619359 2.369721 4.885619 4.835412 20 C 5.541030 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632855 4.186568 2.862903 2.980108 23 C 1.685351 8.356835 6.605691 4.426671 4.360061 24 C 2.559463 8.496003 6.070922 4.893696 4.867577 25 C 3.989952 9.716628 7.075312 6.352774 6.303237 26 C 4.677054 10.781494 8.429561 7.296398 7.211770 27 C 6.055452 11.955323 9.444492 8.636676 8.544948 28 C 6.760643 12.169650 9.299061 9.129058 9.056293 29 C 6.313199 11.243973 8.095257 8.401958 8.359090 30 C 5.005410 9.991289 6.892867 7.019039 6.992268 31 C 8.184572 13.476624 10.543412 10.553626 10.473623 32 H 8.297043 5.787340 5.420717 5.614277 6.128196 33 H 4.994108 6.004485 5.570108 2.733116 3.434793 34 H 4.728576 2.553337 4.533217 2.447051 1.973292 35 H 8.024804 2.591471 4.539754 6.106671 5.795183 36 H 3.757341 6.091733 2.206358 3.374690 3.655265 37 H 2.418546 9.121785 7.673495 5.198259 5.086255 38 H 4.387434 10.811861 8.814648 7.138487 7.038173 39 H 6.741423 12.805477 10.470918 9.418900 9.309992 40 H 7.148842 11.607187 8.228087 9.035345 9.006342 41 H 4.959978 9.332157 5.951853 6.591663 6.598608 42 H 4.929371 6.230371 2.321319 3.301655 4.062582 43 H 3.917981 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934591 6.033586 0.000000 10 N 15.562551 14.362254 13.533189 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796210 14.317637 13 C 3.592256 2.429190 1.440074 4.678423 12.115600 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633140 12.044132 16 C 4.466330 3.853276 3.562975 5.554151 12.879487 17 C 5.175834 4.475797 4.551805 6.587129 13.653608 18 C 5.878885 4.697021 5.042466 6.827821 13.627442 19 C 5.858570 4.228432 4.604944 6.124830 12.875605 20 C 5.189944 3.492865 3.580415 5.033290 12.100934 21 C 5.766489 4.600035 3.768221 2.378638 9.926686 22 C 6.740157 5.839812 4.851542 1.340486 8.896646 23 C 8.459939 7.970565 6.814777 2.304412 7.769063 24 C 8.869260 8.021124 7.003901 1.338563 6.855551 25 C 10.291817 9.329586 8.367544 2.436251 5.384959 26 C 11.286639 10.495428 9.453224 3.715341 4.829049 27 C 12.605784 11.717620 10.720579 4.856419 3.506366 28 C 13.013789 11.901024 11.020348 5.057156 2.591660 29 C 12.168462 10.892659 10.111039 4.213454 3.508884 30 C 10.799147 9.570961 8.760068 2.828938 4.829960 31 C 14.417884 13.252545 12.402492 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010038 34 H 4.282514 4.214519 3.689688 5.763108 13.109417 35 H 6.717990 5.601588 6.056178 7.743466 14.279691 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177193 8.868227 7.660477 3.341390 7.707837 38 H 11.132850 10.555500 9.428070 4.074915 5.627906 39 H 13.403208 12.623070 11.578174 5.820033 3.487771 40 H 12.667372 11.238220 10.562430 4.851951 3.491562 41 H 10.205211 8.824006 8.118613 2.465724 5.649231 42 H 4.204136 2.494593 2.050850 4.783286 11.989548 43 H 3.978243 3.228778 2.077004 4.574822 11.838738 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840382 4.971830 4.736707 3.836324 2.398410 18 C 5.238057 5.729035 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526785 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421694 22 C 6.831144 5.520470 3.575140 2.567058 3.605102 23 C 8.819946 7.177295 5.635649 4.726992 5.827996 24 C 9.022445 7.606580 5.685375 4.788728 5.745949 25 C 10.386093 9.031820 7.004753 6.157928 7.020544 26 C 11.494250 9.999750 8.124572 7.291089 8.226963 27 C 12.760319 11.322592 9.360005 8.550768 9.422815 28 C 13.024843 11.762096 9.617985 8.834738 9.577036 29 C 12.064693 10.958505 8.698873 7.932127 8.569137 30 C 10.721301 9.588315 7.357757 6.558977 7.239127 31 C 14.398512 13.170080 10.990352 10.229286 10.930836 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368099 4.164563 34 H 4.487365 3.741657 3.832504 2.795765 2.180895 35 H 6.034952 6.692164 6.194105 5.448940 3.885063 36 H 5.947650 5.248844 2.897710 2.194042 2.665967 37 H 9.645527 7.894570 6.547236 5.672515 6.789789 38 H 11.467277 9.835015 8.168931 7.337271 8.364291 39 H 13.628224 12.107535 10.241301 9.438123 10.353624 40 H 12.455458 11.499241 9.150823 8.426984 8.943108 41 H 10.016154 9.045466 6.721315 5.948174 6.505888 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670077 4.969519 4.258900 2.988590 22 C 4.475055 5.641381 6.060762 5.465134 4.278794 23 C 6.407976 7.592687 8.190927 7.761130 6.643896 24 C 6.518122 7.594727 7.960629 7.363567 6.287378 25 C 7.821829 8.807583 9.052848 8.396684 7.400254 26 C 8.936851 9.957302 10.296949 9.712499 8.709217 27 C 10.162058 11.118636 11.366824 10.739300 9.793536 28 C 10.404178 11.260082 11.336786 10.614732 9.749951 29 C 9.470541 10.263774 10.225159 9.429958 8.605569 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763459 12.570724 12.585940 11.845121 11.033473 32 H 4.996510 5.235847 5.486080 5.386821 5.083810 33 H 4.296607 5.442753 6.347402 6.234894 5.235007 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840360 3.892216 2.682864 37 H 7.263813 8.453485 9.130959 8.773128 7.671970 38 H 8.977393 10.065942 10.544689 10.049592 9.003884 39 H 11.040475 12.020282 12.329405 11.745688 10.789647 40 H 9.890991 10.587151 10.407668 9.547444 8.813573 41 H 7.487245 8.271998 8.187381 7.333478 6.476628 42 H 4.065053 5.019991 5.103280 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023820 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403741 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546917 4.969587 3.755921 2.420972 30 C 5.104951 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358258 33 H 4.651907 5.283628 6.628009 7.230450 8.675843 34 H 3.870695 4.582675 6.217570 6.558852 7.926761 35 H 6.001078 7.048104 9.122701 8.859001 9.887612 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951781 6.188907 5.915339 4.624227 3.405289 41 H 4.473616 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899156 6.108006 5.916496 7.110852 43 H 2.776042 3.502008 5.234148 5.407108 6.721360 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498063 13.747705 13.963595 12.959650 11.630608 33 H 9.529989 10.881036 11.436647 10.743297 9.373942 34 H 8.925887 10.206599 10.589883 9.770303 8.426570 35 H 11.126021 12.148561 12.065390 10.938645 9.797697 36 H 6.254017 7.325304 7.312780 6.220071 4.921224 37 H 2.886190 4.219587 5.268026 5.307095 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317050 9.466565 9.573205 8.551183 7.264180 43 H 7.733755 8.983261 9.337802 8.524621 7.199311 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855332 4.163681 0.000000 34 H 11.975969 5.215709 3.842614 0.000000 35 H 13.269964 6.135913 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599718 10.698035 7.239587 6.963526 10.046336 38 H 4.577036 12.501049 9.261604 8.836100 11.402373 39 H 2.671658 14.634841 11.600096 11.016301 13.111426 40 H 2.674216 13.300096 11.371115 10.291475 11.063137 41 H 4.594840 10.879714 8.942914 7.882148 8.945364 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712060 5.131587 2.761812 4.514550 7.243023 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610473 2.213232 0.000000 39 H 8.327080 4.661736 2.451590 0.000000 40 H 6.543071 6.332607 4.960174 4.304857 0.000000 41 H 4.110380 4.801786 4.301775 4.958854 2.479314 42 H 2.671491 7.083285 8.492055 10.401439 8.886603 43 H 3.318042 6.064238 7.698143 9.807351 9.053712 41 42 43 41 H 0.000000 42 H 6.520785 0.000000 43 H 6.682333 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5660637627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000018 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3030 2923. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000840 0.000000129 0.000000297 2 9 -0.000001368 -0.000001470 0.000000677 3 9 -0.000001302 -0.000000067 -0.000000559 4 8 -0.000000009 -0.000000081 0.000000084 5 1 0.000000038 -0.000000364 0.000000348 6 7 -0.000001025 0.000000146 -0.000000585 7 7 -0.000001296 0.000000228 -0.000000813 8 7 -0.000000824 0.000000265 -0.000000669 9 7 0.000000451 0.000000189 0.000000034 10 7 0.000001917 0.000000581 0.000000393 11 6 -0.000001376 0.000000101 -0.000000735 12 6 -0.000000523 0.000000213 -0.000000487 13 6 -0.000000578 0.000000355 -0.000000582 14 6 -0.000000410 0.000000003 -0.000000158 15 6 -0.000000868 -0.000000450 -0.000000023 16 6 -0.000000888 -0.000000772 0.000000291 17 6 -0.000001362 -0.000001102 0.000000385 18 6 -0.000001755 -0.000001116 0.000000224 19 6 -0.000001751 -0.000000807 -0.000000131 20 6 -0.000001271 -0.000000405 -0.000000246 21 6 -0.000000173 0.000000045 -0.000000174 22 6 0.000000317 0.000000094 0.000000075 23 6 0.000001263 0.000000212 0.000000371 24 6 0.000000935 0.000000231 0.000000267 25 6 0.000001169 0.000000327 0.000000270 26 6 0.000001706 0.000000395 0.000000434 27 6 0.000001886 0.000000497 0.000000497 28 6 0.000001558 0.000000442 0.000000338 29 6 0.000001021 0.000000358 0.000000182 30 6 0.000000844 0.000000274 0.000000116 31 6 0.000001772 0.000000507 0.000000325 32 1 -0.000001788 0.000000031 -0.000000868 33 1 -0.000000177 0.000000290 -0.000000343 34 1 -0.000000611 -0.000000789 0.000000437 35 1 -0.000002062 -0.000001437 0.000000328 36 1 -0.000000465 0.000000091 -0.000000291 37 1 0.000001656 0.000000244 0.000000554 38 1 0.000001973 0.000000409 0.000000564 39 1 0.000002314 0.000000533 0.000000607 40 1 0.000000765 0.000000349 0.000000038 41 1 0.000000423 0.000000232 -0.000000011 42 1 -0.000000799 0.000000461 -0.000000806 43 1 -0.000000168 0.000000628 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000814 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 0.000000011 Search for a local minimum. Step number 233 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.27D-12 DEPred=-1.69D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.18351822D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001270 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 -0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 -0.00000 -0.00000 2.49411 R11 2.54402 0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 0.00000 0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 -0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 -0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 -0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 -0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 -0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 -0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 -0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 -0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 -0.00000 0.00000 -0.00000 -0.00000 2.12650 A36 2.07117 -0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 0.00000 0.00000 0.00000 0.00000 1.96731 A47 2.19024 -0.00000 0.00000 0.00000 0.00000 2.19024 A48 2.12437 -0.00000 0.00000 -0.00000 -0.00000 2.12437 A49 1.94847 0.00000 0.00000 0.00000 0.00000 1.94847 A50 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A51 2.23523 0.00000 0.00000 0.00000 0.00000 2.23523 A52 1.99676 -0.00000 0.00000 -0.00000 -0.00000 1.99676 A53 2.09773 -0.00000 0.00000 -0.00000 -0.00000 2.09773 A54 2.18865 0.00000 0.00000 0.00000 0.00000 2.18865 A55 2.12267 0.00000 0.00000 0.00000 0.00000 2.12267 A56 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A57 2.08036 -0.00000 0.00000 -0.00000 -0.00000 2.08036 A58 2.10514 -0.00000 0.00000 0.00000 0.00000 2.10514 A59 2.10855 0.00000 0.00000 0.00000 0.00000 2.10855 A60 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 -0.00000 -0.00000 2.09983 A63 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09682 0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13547 D5 -2.86642 0.00000 0.00000 0.00000 0.00000 -2.86642 D6 -0.76475 0.00000 0.00000 0.00000 0.00000 -0.76474 D7 1.30230 0.00000 0.00000 0.00000 0.00000 1.30230 D8 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D9 3.13669 -0.00000 0.00000 -0.00000 -0.00000 3.13669 D10 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D11 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D12 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D13 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10688 D14 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D15 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D16 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D17 -3.13589 -0.00000 0.00000 -0.00000 -0.00000 -3.13589 D18 3.10469 -0.00000 0.00000 -0.00000 -0.00000 3.10469 D19 -0.03778 0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 0.00000 0.00000 1.78221 D21 -0.33311 0.00000 0.00000 0.00000 0.00000 -0.33311 D22 -2.41201 0.00000 0.00000 0.00000 0.00000 -2.41201 D23 -1.31165 -0.00000 0.00000 0.00000 0.00000 -1.31165 D24 2.85621 -0.00000 0.00000 0.00000 0.00000 2.85621 D25 0.77732 0.00000 0.00000 0.00000 0.00000 0.77732 D26 0.00928 -0.00000 0.00000 -0.00000 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0.09543 -0.00000 0.00000 -0.00000 -0.00000 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00000 -0.00000 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00000 -0.00000 1.19521 D49 2.22750 -0.00000 0.00000 -0.00000 -0.00000 2.22750 D50 -0.90277 -0.00000 0.00000 -0.00000 -0.00000 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D63 -3.10804 0.00000 0.00000 0.00000 0.00000 -3.10804 D64 0.09390 0.00000 0.00000 0.00000 0.00000 0.09390 D65 0.09185 0.00000 0.00000 0.00000 0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 0.00000 0.00000 0.00000 0.00000 3.05641 D70 -0.04371 -0.00000 0.00000 -0.00000 -0.00000 -0.04371 D71 0.08467 -0.00000 0.00000 0.00000 0.00000 0.08467 D72 -3.11511 -0.00000 0.00000 0.00000 0.00000 -3.11510 D73 -3.06807 -0.00000 0.00000 -0.00000 -0.00000 -3.06807 D74 0.01534 -0.00000 0.00000 0.00000 0.00000 0.01534 D75 0.00481 -0.00000 0.00000 -0.00000 -0.00000 0.00481 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12960 -0.00000 0.00000 -0.00000 -0.00000 -3.12960 D78 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D79 -3.08788 -0.00000 0.00000 -0.00002 -0.00002 -3.08790 D80 0.05419 -0.00000 0.00000 -0.00002 -0.00002 0.05417 D81 0.06449 -0.00000 0.00000 -0.00002 -0.00002 0.06447 D82 -3.07663 -0.00000 0.00000 -0.00002 -0.00002 -3.07665 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13451 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.302319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198789 5.352530 7.722979 2 9 0 -0.353024 7.413154 1.487262 3 9 0 2.966462 10.152437 4.811430 4 8 0 2.742700 5.923940 5.048035 5 1 0 1.796874 5.734402 4.989639 6 7 0 5.148898 6.094984 1.614903 7 7 0 4.904317 8.154311 2.517142 8 7 0 4.749821 7.200362 3.460383 9 7 0 1.889749 7.722705 8.747284 10 7 0 -0.115166 9.158096 15.936217 11 6 0 5.141985 7.441112 1.432338 12 6 0 4.893852 5.982662 2.904672 13 6 0 4.426364 7.547107 4.820146 14 6 0 2.929929 7.315456 5.138503 15 6 0 2.021645 8.094497 4.130971 16 6 0 1.198407 7.391224 3.246310 17 6 0 0.432552 8.101829 2.334559 18 6 0 0.407856 9.498261 2.323074 19 6 0 1.253126 10.183141 3.174631 20 6 0 2.054952 9.486345 4.035992 21 6 0 2.579153 7.838789 6.473704 22 6 0 2.214455 7.117885 7.595910 23 6 0 1.759246 5.500522 9.343260 24 6 0 1.640891 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067498 26 6 0 1.061477 6.428830 12.130125 27 6 0 0.705948 6.897849 13.384420 28 6 0 0.550898 8.274389 13.592689 29 6 0 0.755663 9.173222 12.537144 30 6 0 1.110439 8.693790 11.287472 31 6 0 0.183574 8.762086 14.885455 32 1 0 5.323326 7.910853 0.475000 33 1 0 4.805655 5.068012 3.472750 34 1 0 1.178596 6.308529 3.205827 35 1 0 -0.319269 9.997028 1.682663 36 1 0 2.596134 8.916409 6.601154 37 1 0 1.599216 4.618042 9.947930 38 1 0 1.181522 5.359940 11.990847 39 1 0 0.549100 6.204889 14.203627 40 1 0 0.635279 10.238397 12.701903 41 1 0 1.270368 9.380672 10.464054 42 1 0 4.681293 8.595163 4.962321 43 1 0 5.015476 6.929217 5.502405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045715 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788998 4.439247 4.573700 0.966396 0.000000 6 N 6.823707 5.659065 5.607472 4.195884 4.770212 7 N 6.501584 5.408290 3.607152 4.006565 4.650312 8 N 5.300186 5.475173 3.704112 2.859795 3.634221 9 N 2.600468 7.604852 4.749090 4.200895 4.252278 10 N 9.343125 14.555882 11.586459 11.712372 11.627775 11 C 7.252362 5.495356 4.847933 4.596918 5.172719 12 C 5.556663 5.620060 4.973689 3.037253 3.741656 13 C 4.266696 5.828260 2.986492 2.349751 3.198256 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522420 3.618354 2.364492 2.464193 2.521483 16 C 5.019722 2.345564 3.633169 2.789979 2.478390 17 C 6.301850 1.345108 4.093970 4.176475 3.809926 18 C 7.039424 2.371748 3.628544 5.064848 4.817320 19 C 6.701982 3.619359 2.369721 4.885619 4.835411 20 C 5.541028 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800296 2.875088 2.392890 2.691255 22 C 1.769991 6.632851 4.186568 2.862903 2.980109 23 C 1.685351 8.356827 6.605692 4.426671 4.360061 24 C 2.559463 8.495995 6.070922 4.893696 4.867577 25 C 3.989952 9.716619 7.075312 6.352774 6.303237 26 C 4.677054 10.781477 8.429562 7.296398 7.211767 27 C 6.055453 11.955306 9.444492 8.636676 8.544945 28 C 6.760643 12.169641 9.299060 9.129058 9.056294 29 C 6.313199 11.243973 8.095255 8.401958 8.359093 30 C 5.005410 9.991289 6.892865 7.019039 6.992272 31 C 8.184572 13.476614 10.543411 10.553626 10.473623 32 H 8.297045 5.787343 5.420714 5.614278 6.128195 33 H 4.994111 6.004484 5.570106 2.733115 3.434791 34 H 4.728571 2.553336 4.533217 2.447051 1.973290 35 H 8.024798 2.591471 4.539754 6.106671 5.795181 36 H 3.757341 6.091732 2.206359 3.374690 3.655266 37 H 2.418546 9.121776 7.673495 5.198258 5.086254 38 H 4.387434 10.811837 8.814650 7.138487 7.038167 39 H 6.741423 12.805455 10.470919 9.418900 9.309988 40 H 7.148842 11.607193 8.228084 9.035345 9.006348 41 H 4.959978 9.332166 5.951850 6.591663 6.598615 42 H 4.929374 6.230372 2.321318 3.301655 4.062582 43 H 3.917987 6.721337 3.881372 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934592 6.033587 0.000000 10 N 15.562553 14.362254 13.533191 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522506 12 C 1.319534 2.205980 1.346236 6.796211 14.317639 13 C 3.592256 2.429190 1.440074 4.678425 12.115602 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484235 3.304212 2.948239 4.633138 12.044128 16 C 4.466330 3.853278 3.562976 5.554147 12.879482 17 C 5.175834 4.475799 4.551806 6.587124 13.653600 18 C 5.878884 4.697023 5.042467 6.827816 13.627432 19 C 5.858568 4.228432 4.604944 6.124826 12.875598 20 C 5.189943 3.492864 3.580414 5.033288 12.100930 21 C 5.766488 4.600035 3.768221 2.378638 9.926685 22 C 6.740158 5.839813 4.851543 1.340486 8.896646 23 C 8.459942 7.970567 6.814780 2.304412 7.769064 24 C 8.869262 8.021126 7.003903 1.338563 6.855551 25 C 10.291819 9.329588 8.367547 2.436251 5.384959 26 C 11.286645 10.495434 9.453230 3.715341 4.829049 27 C 12.605790 11.717625 10.720585 4.856419 3.506366 28 C 13.013791 11.901025 11.020350 5.057156 2.591660 29 C 12.168460 10.892656 10.111037 4.213454 3.508884 30 C 10.799145 9.570958 8.760066 2.828937 4.829960 31 C 14.417885 13.252545 12.402494 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437215 33 H 2.150368 3.232362 2.133117 6.585636 14.010041 34 H 4.282515 4.214522 3.689690 5.763105 13.109411 35 H 6.717990 5.601590 6.056179 7.743460 14.279680 36 H 6.272140 4.752647 4.177036 2.555344 9.723834 37 H 9.177196 8.868229 7.660480 3.341391 7.707838 38 H 11.132859 10.555510 9.428081 4.074916 5.627906 39 H 13.403216 12.623078 11.578183 5.820033 3.487771 40 H 12.667367 11.238214 10.562424 4.851950 3.491562 41 H 10.205205 8.823999 8.118606 2.465722 5.649231 42 H 4.204136 2.494592 2.050850 4.783288 11.989549 43 H 3.978243 3.228778 2.077004 4.574826 11.838742 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770043 2.560717 1.564291 0.000000 16 C 4.341059 3.969518 3.594574 2.565990 1.398191 17 C 4.840384 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565230 4.441378 3.859027 2.422322 20 C 4.526783 4.649197 3.162141 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831145 5.520472 3.575142 2.567058 3.605100 23 C 8.819949 7.177298 5.635652 4.726992 5.827993 24 C 9.022447 7.606583 5.685378 4.788728 5.745946 25 C 10.386094 9.031823 7.004756 6.157928 7.020541 26 C 11.494256 9.999757 8.124580 7.291090 8.226957 27 C 12.760323 11.322598 9.360012 8.550768 9.422810 28 C 13.024844 11.762098 9.617987 8.834738 9.577033 29 C 12.064690 10.958503 8.698871 7.932126 8.569136 30 C 10.721298 9.588313 7.357754 6.558976 7.239126 31 C 14.398513 13.170082 10.990354 10.229285 10.930832 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164562 34 H 4.487367 3.741658 3.832505 2.795765 2.180895 35 H 6.034954 6.692165 6.194106 5.448940 3.885063 36 H 5.947649 5.248843 2.897709 2.194042 2.665967 37 H 9.645530 7.894573 6.547240 5.672514 6.789786 38 H 11.467286 9.835026 8.168944 7.337273 8.364284 39 H 13.628231 12.107544 10.241310 9.438124 10.353618 40 H 12.455453 11.499237 9.150817 8.426982 8.943108 41 H 10.016148 9.045461 6.721307 5.948172 6.505890 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538763 4.670076 4.969517 4.258899 2.988590 22 C 4.475052 5.641377 6.060758 5.465131 4.278792 23 C 6.407971 7.592680 8.190920 7.761125 6.643893 24 C 6.518117 7.594720 7.960622 7.363562 6.287376 25 C 7.821824 8.807576 9.052840 8.396678 7.400251 26 C 8.936841 9.957288 10.296935 9.712490 8.709212 27 C 10.162048 11.118622 11.366810 10.739290 9.793531 28 C 10.404172 11.260074 11.336778 10.614725 9.749947 29 C 9.470541 10.263772 10.225157 9.429955 8.605567 30 C 8.146453 8.998033 9.027802 8.249649 7.355556 31 C 11.763454 12.570716 12.585931 11.845114 11.033470 32 H 4.996512 5.235849 5.486082 5.386821 5.083809 33 H 4.296607 5.442753 6.347401 6.234893 5.235005 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892215 2.682865 37 H 7.263807 8.453478 9.130952 8.773123 7.671967 38 H 8.977378 10.065923 10.544671 10.049580 9.003878 39 H 11.040462 12.020264 12.329387 11.745676 10.789641 40 H 9.890993 10.587154 10.407670 9.547445 8.813573 41 H 7.487250 8.272005 8.187387 7.333481 6.476629 42 H 4.065053 5.019992 5.103281 4.179694 2.924032 43 H 4.457963 5.693282 6.159407 5.491979 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402536 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216521 4.263923 2.793300 29 C 6.470791 5.546916 4.969588 3.755921 2.420972 30 C 5.104950 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810329 9.856896 10.014252 11.358259 33 H 4.651907 5.283630 6.628012 7.230454 8.675846 34 H 3.870694 4.582672 6.217564 6.558847 7.926756 35 H 6.001076 7.048100 9.122693 8.858993 9.887603 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207812 4.844872 2.713530 2.746424 2.166888 39 H 8.157356 6.875238 5.058039 4.652630 3.404389 40 H 6.951779 6.188906 5.915340 4.624226 3.405289 41 H 4.473614 3.773295 4.068260 2.667122 2.148737 42 H 2.697290 3.899158 6.108009 5.916499 7.110855 43 H 2.776042 3.502011 5.234154 5.407113 6.721365 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498068 13.747709 13.963595 12.959647 11.630605 33 H 9.529996 10.881044 11.436650 10.743297 9.373940 34 H 8.925877 10.206589 10.589877 9.770303 8.426571 35 H 11.126003 12.148543 12.065380 10.938642 9.797696 36 H 6.254018 7.325305 7.312779 6.220069 4.921222 37 H 2.886190 4.219587 5.268027 5.307097 4.317985 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317059 9.466573 9.573207 8.551179 7.264176 43 H 7.733768 8.983272 9.337807 8.524618 7.199308 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855335 4.163681 0.000000 34 H 11.975964 5.215712 3.842614 0.000000 35 H 13.269952 6.135916 7.332425 4.262470 0.000000 36 H 8.629826 6.780744 5.429462 4.509844 5.818837 37 H 6.599720 10.698037 7.239590 6.963520 10.046328 38 H 4.577036 12.501057 9.261616 8.836085 11.402351 39 H 2.671658 14.634847 11.600106 11.016288 13.111404 40 H 2.674216 13.300091 11.371112 10.291478 11.063140 41 H 4.594840 10.879708 8.942909 7.882153 8.945371 42 H 10.896142 4.584380 3.830807 4.536833 6.142231 43 H 10.712064 5.131587 2.761813 4.514551 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610475 2.213231 0.000000 39 H 8.327082 4.661736 2.451590 0.000000 40 H 6.543068 6.332609 4.960174 4.304857 0.000000 41 H 4.110376 4.801788 4.301775 4.958854 2.479314 42 H 2.671490 7.083289 8.492069 10.401450 8.886595 43 H 3.318041 6.064244 7.698162 9.807366 9.053705 41 42 43 41 H 0.000000 42 H 6.520775 0.000000 43 H 6.682322 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661907857 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000017 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1975 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3174 3052. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 5 cycles NFock= 5 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 0.000000874 0.000000112 0.000000293 2 9 -0.000001378 -0.000001460 0.000000698 3 9 -0.000001282 -0.000000048 -0.000000567 4 8 -0.000000012 -0.000000097 0.000000068 5 1 0.000000022 -0.000000372 0.000000351 6 7 -0.000000911 0.000000138 -0.000000567 7 7 -0.000001333 0.000000169 -0.000000796 8 7 -0.000000775 0.000000278 -0.000000575 9 7 0.000000439 0.000000161 0.000000066 10 7 0.000001923 0.000000577 0.000000382 11 6 -0.000001415 0.000000100 -0.000000788 12 6 -0.000000640 0.000000250 -0.000000531 13 6 -0.000000505 0.000000379 -0.000000590 14 6 -0.000000367 -0.000000039 -0.000000162 15 6 -0.000000882 -0.000000392 -0.000000039 16 6 -0.000000925 -0.000000789 0.000000271 17 6 -0.000001344 -0.000001144 0.000000378 18 6 -0.000001753 -0.000001141 0.000000186 19 6 -0.000001713 -0.000000753 -0.000000105 20 6 -0.000001328 -0.000000432 -0.000000217 21 6 -0.000000198 0.000000070 -0.000000119 22 6 0.000000316 0.000000125 0.000000031 23 6 0.000001223 0.000000218 0.000000410 24 6 0.000000971 0.000000237 0.000000217 25 6 0.000001173 0.000000297 0.000000276 26 6 0.000001704 0.000000395 0.000000464 27 6 0.000001912 0.000000445 0.000000461 28 6 0.000001558 0.000000459 0.000000334 29 6 0.000001026 0.000000363 0.000000135 30 6 0.000000824 0.000000317 0.000000136 31 6 0.000001754 0.000000523 0.000000369 32 1 -0.000001782 0.000000031 -0.000000877 33 1 -0.000000179 0.000000293 -0.000000353 34 1 -0.000000599 -0.000000791 0.000000431 35 1 -0.000002072 -0.000001424 0.000000320 36 1 -0.000000461 0.000000076 -0.000000300 37 1 0.000001652 0.000000259 0.000000555 38 1 0.000001982 0.000000414 0.000000561 39 1 0.000002317 0.000000531 0.000000617 40 1 0.000000757 0.000000353 0.000000040 41 1 0.000000416 0.000000226 -0.000000010 42 1 -0.000000803 0.000000458 -0.000000794 43 1 -0.000000190 0.000000629 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000008 Search for a local minimum. Step number 234 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 3.00D-11 DEPred=-1.30D-12 R=-2.30D+01 Trust test=-2.30D+01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.00803941D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000749 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 -0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 -0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 -0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 -0.00000 -0.00000 1.93313 A25 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A42 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 -0.00000 0.00000 -0.00000 -0.00000 2.04257 A45 2.01141 0.00000 0.00000 0.00000 0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 -0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 -0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 -0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A62 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13547 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86642 -0.00000 0.00000 -0.00000 -0.00000 -2.86642 D6 -0.76474 -0.00000 0.00000 -0.00000 -0.00000 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00000 -0.00000 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 0.00000 0.00000 -0.03778 D20 1.78221 0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33311 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31165 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85621 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00928 0.00000 0.00000 0.00000 0.00000 0.00928 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D82 -3.07665 0.00000 0.00000 0.00001 0.00001 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.764256D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198786 5.352530 7.722979 2 9 0 -0.353022 7.413160 1.487257 3 9 0 2.966464 10.152438 4.811431 4 8 0 2.742695 5.923940 5.048034 5 1 0 1.796869 5.734404 4.989638 6 7 0 5.148898 6.094980 1.614905 7 7 0 4.904318 8.154307 2.517144 8 7 0 4.749820 7.200359 3.460385 9 7 0 1.889747 7.722705 8.747284 10 7 0 -0.115164 9.158094 15.936218 11 6 0 5.141987 7.441108 1.432340 12 6 0 4.893850 5.982659 2.904674 13 6 0 4.426362 7.547104 4.820147 14 6 0 2.929927 7.315456 5.138503 15 6 0 2.021645 8.094499 4.130970 16 6 0 1.198407 7.391228 3.246307 17 6 0 0.432554 8.101833 2.334555 18 6 0 0.407861 9.498265 2.323071 19 6 0 1.253130 10.183145 3.174629 20 6 0 2.054954 9.486347 4.035991 21 6 0 2.579150 7.838789 6.473703 22 6 0 2.214452 7.117885 7.595910 23 6 0 1.759245 5.500523 9.343259 24 6 0 1.640890 6.844518 9.726369 25 6 0 1.266475 7.318413 11.067499 26 6 0 1.061490 6.428831 12.130128 27 6 0 0.705962 6.897849 13.384424 28 6 0 0.550899 8.274388 13.592690 29 6 0 0.755651 9.173221 12.537142 30 6 0 1.110427 8.693789 11.287469 31 6 0 0.183576 8.762085 14.885456 32 1 0 5.323329 7.910849 0.475002 33 1 0 4.805652 5.068009 3.472752 34 1 0 1.178595 6.308532 3.205824 35 1 0 -0.319262 9.997034 1.682658 36 1 0 2.596132 8.916410 6.601154 37 1 0 1.599214 4.618043 9.947930 38 1 0 1.181546 5.359942 11.990852 39 1 0 0.549124 6.204889 14.203633 40 1 0 0.635258 10.238395 12.701899 41 1 0 1.270346 9.380670 10.464050 42 1 0 4.681293 8.595160 4.962323 43 1 0 5.015472 6.929214 5.502407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045718 0.000000 3 F 5.666176 5.438084 0.000000 4 O 2.788848 4.947765 4.241020 0.000000 5 H 2.788999 4.439249 4.573700 0.966396 0.000000 6 N 6.823705 5.659065 5.607474 4.195884 4.770214 7 N 6.501583 5.408289 3.607154 4.006565 4.650312 8 N 5.300184 5.475173 3.704113 2.859795 3.634221 9 N 2.600468 7.604855 4.749090 4.200895 4.252278 10 N 9.343125 14.555888 11.586459 11.712372 11.627774 11 C 7.252360 5.495354 4.847934 4.596917 5.172720 12 C 5.556662 5.620059 4.973690 3.037253 3.741657 13 C 4.266694 5.828260 2.986493 2.349751 3.198257 14 C 3.326734 4.911099 2.856007 1.406967 1.950822 15 C 4.522421 3.618354 2.364493 2.464193 2.521484 16 C 5.019724 2.345564 3.633169 2.789978 2.478392 17 C 6.301853 1.345108 4.093970 4.176475 3.809927 18 C 7.039427 2.371748 3.628544 5.064847 4.817321 19 C 6.701984 3.619359 2.369721 4.885619 4.835411 20 C 5.541029 4.073389 1.369611 3.766691 3.879836 21 C 2.808353 5.800297 2.875088 2.392890 2.691254 22 C 1.769991 6.632854 4.186568 2.862903 2.980108 23 C 1.685351 8.356831 6.605692 4.426671 4.360061 24 C 2.559463 8.496000 6.070922 4.893696 4.867577 25 C 3.989952 9.716624 7.075312 6.352774 6.303237 26 C 4.677054 10.781487 8.429561 7.296398 7.211769 27 C 6.055452 11.955316 9.444492 8.636676 8.544947 28 C 6.760643 12.169646 9.299060 9.129058 9.056293 29 C 6.313199 11.243973 8.095256 8.401958 8.359091 30 C 5.005410 9.991289 6.892866 7.019039 6.992270 31 C 8.184572 13.476620 10.543411 10.553626 10.473623 32 H 8.297044 5.787341 5.420716 5.614277 6.128196 33 H 4.994109 6.004485 5.570107 2.733116 3.434793 34 H 4.728574 2.553337 4.533217 2.447051 1.973291 35 H 8.024802 2.591471 4.539754 6.106671 5.795182 36 H 3.757341 6.091733 2.206359 3.374690 3.655265 37 H 2.418546 9.121781 7.673495 5.198258 5.086254 38 H 4.387434 10.811851 8.814649 7.138487 7.038170 39 H 6.741423 12.805468 10.470918 9.418900 9.309990 40 H 7.148842 11.607189 8.228086 9.035345 9.006344 41 H 4.959978 9.332161 5.951852 6.591663 6.598611 42 H 4.929372 6.230372 2.321319 3.301655 4.062582 43 H 3.917983 6.721336 3.881373 2.526370 3.471298 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008893 6.934592 6.033586 0.000000 10 N 15.562552 14.362254 13.533190 7.600052 0.000000 11 C 1.358470 1.319826 2.079597 8.010291 15.522505 12 C 1.319534 2.205980 1.346236 6.796211 14.317638 13 C 3.592256 2.429190 1.440074 4.678424 12.115601 14 C 4.339255 3.387243 2.478173 3.777714 11.369193 15 C 4.484236 3.304212 2.948239 4.633139 12.044130 16 C 4.466330 3.853277 3.562976 5.554149 12.879485 17 C 5.175834 4.475797 4.551806 6.587127 13.653605 18 C 5.878885 4.697022 5.042467 6.827819 13.627438 19 C 5.858569 4.228432 4.604944 6.124829 12.875602 20 C 5.189944 3.492864 3.580415 5.033290 12.100933 21 C 5.766489 4.600035 3.768221 2.378638 9.926685 22 C 6.740157 5.839813 4.851542 1.340486 8.896646 23 C 8.459940 7.970566 6.814778 2.304412 7.769063 24 C 8.869260 8.021125 7.003902 1.338563 6.855551 25 C 10.291818 9.329587 8.367545 2.436251 5.384959 26 C 11.286641 10.495431 9.453226 3.715341 4.829049 27 C 12.605787 11.717622 10.720581 4.856419 3.506366 28 C 13.013790 11.901025 11.020348 5.057156 2.591660 29 C 12.168461 10.892657 10.111038 4.213454 3.508884 30 C 10.799146 9.570959 8.760067 2.828938 4.829960 31 C 14.417884 13.252545 12.402493 6.455114 1.161968 32 H 2.151090 2.098854 3.121894 8.958545 16.437215 33 H 2.150368 3.232362 2.133117 6.585635 14.010040 34 H 4.282515 4.214520 3.689689 5.763107 13.109415 35 H 6.717990 5.601589 6.056179 7.743464 14.279687 36 H 6.272141 4.752648 4.177037 2.555344 9.723835 37 H 9.177194 8.868228 7.660478 3.341391 7.707837 38 H 11.132854 10.555504 9.428075 4.074916 5.627906 39 H 13.403211 12.623073 11.578178 5.820033 3.487771 40 H 12.667370 11.238217 10.562427 4.851950 3.491562 41 H 10.205209 8.824003 8.118610 2.465723 5.649231 42 H 4.204136 2.494593 2.050850 4.783287 11.989548 43 H 3.978243 3.228778 2.077004 4.574824 11.838740 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317944 3.259345 1.547362 0.000000 15 C 4.176848 3.770044 2.560717 1.564291 0.000000 16 C 4.341058 3.969518 3.594574 2.565990 1.398191 17 C 4.840383 4.971830 4.736707 3.836324 2.398410 18 C 5.238058 5.729036 5.117692 4.364875 2.800600 19 C 5.067301 5.565231 4.441378 3.859027 2.422322 20 C 4.526784 4.649198 3.162142 2.587253 1.395483 21 C 5.669359 4.641231 2.496301 1.476375 2.421693 22 C 6.831144 5.520471 3.575141 2.567058 3.605101 23 C 8.819947 7.177296 5.635650 4.726992 5.827995 24 C 9.022446 7.606581 5.685376 4.788728 5.745948 25 C 10.386094 9.031821 7.004754 6.157928 7.020543 26 C 11.494253 9.999753 8.124575 7.291089 8.226961 27 C 12.760320 11.322594 9.360008 8.550768 9.422813 28 C 13.024844 11.762097 9.617986 8.834738 9.577035 29 C 12.064692 10.958504 8.698872 7.932126 8.569137 30 C 10.721300 9.588314 7.357756 6.558977 7.239126 31 C 14.398513 13.170081 10.990353 10.229285 10.930834 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368098 4.164563 34 H 4.487366 3.741657 3.832504 2.795765 2.180895 35 H 6.034953 6.692164 6.194105 5.448940 3.885063 36 H 5.947649 5.248844 2.897710 2.194042 2.665967 37 H 9.645528 7.894571 6.547238 5.672515 6.789787 38 H 11.467281 9.835019 8.168936 7.337272 8.364288 39 H 13.628227 12.107539 10.241305 9.438123 10.353622 40 H 12.455456 11.499239 9.150821 8.426983 8.943108 41 H 10.016152 9.045464 6.721312 5.948174 6.505889 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767485 1.092849 2.152001 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432475 1.396697 0.000000 19 C 2.793373 2.389754 1.381554 0.000000 20 C 2.397248 2.728359 2.376374 1.367623 0.000000 21 C 3.538764 4.670076 4.969518 4.258900 2.988590 22 C 4.475054 5.641380 6.060760 5.465133 4.278793 23 C 6.407974 7.592685 8.190924 7.761128 6.643895 24 C 6.518120 7.594724 7.960626 7.363565 6.287377 25 C 7.821827 8.807581 9.052845 8.396682 7.400253 26 C 8.936847 9.957296 10.296943 9.712495 8.709215 27 C 10.162054 11.118630 11.366819 10.739296 9.793534 28 C 10.404176 11.260079 11.336783 10.614729 9.749949 29 C 9.470541 10.263773 10.225159 9.429957 8.605568 30 C 8.146453 8.998033 9.027803 8.249650 7.355557 31 C 11.763457 12.570721 12.585936 11.845119 11.033472 32 H 4.996511 5.235847 5.486081 5.386820 5.083810 33 H 4.296608 5.442754 6.347401 6.234894 5.235006 34 H 1.083633 2.128759 3.398188 3.875455 3.399366 35 H 3.396843 2.140556 1.089773 2.175553 3.381697 36 H 3.941422 4.852676 4.840359 3.892216 2.682864 37 H 7.263811 8.453482 9.130957 8.773126 7.671969 38 H 8.977387 10.065934 10.544682 10.049587 9.003881 39 H 11.040469 12.020274 12.329398 11.745683 10.789645 40 H 9.890992 10.587153 10.407669 9.547444 8.813573 41 H 7.487247 8.272001 8.187384 7.333479 6.476628 42 H 4.065053 5.019991 5.103281 4.179694 2.924032 43 H 4.457962 5.693282 6.159406 5.491979 4.177796 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791317 2.424109 0.000000 24 C 3.528278 2.223187 1.402535 0.000000 25 C 4.805920 3.604276 2.553537 1.470847 0.000000 26 C 6.023821 4.728980 3.019148 2.507301 1.400913 27 C 7.221652 5.985888 4.403742 3.776016 2.420577 28 C 7.415087 6.329793 5.216520 4.263923 2.793300 29 C 6.470792 5.546916 4.969587 3.755921 2.420972 30 C 5.104950 4.162927 3.794452 2.477544 1.401569 31 C 8.794819 7.743729 6.620911 5.693593 4.222991 32 H 6.596979 7.810329 9.856894 10.014251 11.358259 33 H 4.651907 5.283629 6.628010 7.230452 8.675844 34 H 3.870694 4.582674 6.217567 6.558850 7.926759 35 H 6.001077 7.048102 9.122698 8.858998 9.887609 36 H 1.085264 2.090433 4.459575 3.869392 4.926441 37 H 4.837740 3.487080 1.081669 2.237861 2.942134 38 H 6.207810 4.844871 2.713530 2.746424 2.166888 39 H 8.157355 6.875237 5.058039 4.652630 3.404389 40 H 6.951780 6.188907 5.915340 4.624227 3.405289 41 H 4.473615 3.773296 4.068260 2.667122 2.148737 42 H 2.697290 3.899157 6.108007 5.916497 7.110853 43 H 2.776042 3.502009 5.234150 5.407110 6.721362 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791214 2.428512 1.401429 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498065 13.747707 13.963595 12.959649 11.630606 33 H 9.529992 10.881039 11.436648 10.743297 9.373941 34 H 8.925883 10.206595 10.589880 9.770303 8.426570 35 H 11.126014 12.148554 12.065386 10.938644 9.797696 36 H 6.254017 7.325305 7.312780 6.220071 4.921223 37 H 2.886190 4.219587 5.268026 5.307096 4.317984 38 H 1.084590 2.129174 3.384907 3.875683 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395997 3.874470 3.395564 2.146080 1.084159 42 H 8.317054 9.466568 9.573206 8.551181 7.264179 43 H 7.733760 8.983266 9.337804 8.524620 7.199309 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855333 4.163681 0.000000 34 H 11.975967 5.215710 3.842615 0.000000 35 H 13.269959 6.135914 7.332426 4.262471 0.000000 36 H 8.629827 6.780745 5.429463 4.509844 5.818837 37 H 6.599719 10.698036 7.239588 6.963524 10.046333 38 H 4.577036 12.501052 9.261609 8.836094 11.402364 39 H 2.671658 14.634844 11.600100 11.016296 13.111417 40 H 2.674216 13.300094 11.371114 10.291476 11.063138 41 H 4.594840 10.879712 8.942912 7.882150 8.945367 42 H 10.896141 4.584381 3.830807 4.536832 6.142231 43 H 10.712061 5.131587 2.761812 4.514550 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538115 0.000000 38 H 6.610474 2.213231 0.000000 39 H 8.327081 4.661736 2.451590 0.000000 40 H 6.543070 6.332608 4.960174 4.304857 0.000000 41 H 4.110379 4.801787 4.301775 4.958854 2.479314 42 H 2.671491 7.083287 8.492060 10.401443 8.886600 43 H 3.318042 6.064240 7.698151 9.807357 9.053709 41 42 43 41 H 0.000000 42 H 6.520781 0.000000 43 H 6.682328 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585070 0.0554116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5661071906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= -0.000010 0.000006 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2938 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2486 1738. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 A.U. after 2 cycles NFock= 2 Conv=0.94D-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 0.000000809 0.000000141 0.000000443 2 9 -0.000001391 -0.000001502 0.000000644 3 9 -0.000001305 -0.000000039 -0.000000548 4 8 -0.000000055 -0.000000109 0.000000077 5 1 0.000000080 -0.000000355 0.000000339 6 7 -0.000000998 0.000000120 -0.000000555 7 7 -0.000001301 0.000000238 -0.000000811 8 7 -0.000000814 0.000000228 -0.000000643 9 7 0.000000453 -0.000000044 0.000000060 10 7 0.000001928 0.000000569 0.000000359 11 6 -0.000001389 0.000000110 -0.000000754 12 6 -0.000000556 0.000000221 -0.000000500 13 6 -0.000000527 0.000000375 -0.000000554 14 6 -0.000000468 -0.000000013 -0.000000008 15 6 -0.000000773 -0.000000547 0.000000053 16 6 -0.000000888 -0.000000754 0.000000273 17 6 -0.000001420 -0.000001273 0.000000376 18 6 -0.000001956 -0.000001512 0.000000006 19 6 -0.000001661 0.000000165 -0.000000049 20 6 -0.000001115 -0.000000780 -0.000000097 21 6 -0.000000243 0.000000003 -0.000000006 22 6 0.000000347 0.000000234 0.000000002 23 6 0.000001282 0.000000263 0.000000263 24 6 0.000000965 0.000000368 0.000000128 25 6 0.000001177 0.000000275 0.000000261 26 6 0.000001719 0.000000420 0.000000373 27 6 0.000001907 0.000000377 0.000000449 28 6 0.000001576 0.000000431 0.000000270 29 6 0.000001044 0.000000416 0.000000084 30 6 0.000000846 0.000000243 0.000000111 31 6 0.000001719 0.000000574 0.000000509 32 1 -0.000001786 0.000000036 -0.000000880 33 1 -0.000000176 0.000000307 -0.000000355 34 1 -0.000000610 -0.000000792 0.000000434 35 1 -0.000002100 -0.000001368 0.000000281 36 1 -0.000000459 0.000000002 -0.000000315 37 1 0.000001671 0.000000314 0.000000508 38 1 0.000001955 0.000000446 0.000000577 39 1 0.000002297 0.000000536 0.000000626 40 1 0.000000771 0.000000355 0.000000057 41 1 0.000000428 0.000000220 0.000000018 42 1 -0.000000797 0.000000450 -0.000000815 43 1 -0.000000187 0.000000648 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002297 RMS 0.000000822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000073 Search for a local minimum. Step number 235 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 Trust test= 0.00D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.09694441D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 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 3.34480 -0.00000 0.00000 -0.00000 -0.00000 3.34480 R2 3.18485 -0.00000 0.00000 -0.00000 -0.00000 3.18485 R3 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 R4 2.58819 0.00000 0.00000 0.00000 0.00000 2.58819 R5 1.82622 -0.00000 0.00000 -0.00000 -0.00000 1.82622 R6 2.65878 0.00000 0.00000 -0.00000 -0.00000 2.65878 R7 2.56714 0.00000 0.00000 0.00000 0.00000 2.56714 R8 2.49356 -0.00000 0.00000 0.00000 0.00000 2.49356 R9 2.55189 0.00000 0.00000 0.00000 0.00000 2.55189 R10 2.49411 -0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 -0.00000 0.00000 -0.00000 -0.00000 2.54402 R12 2.72134 0.00000 0.00000 0.00000 0.00000 2.72135 R13 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R14 2.52952 -0.00000 0.00000 -0.00000 -0.00000 2.52952 R15 2.19580 -0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92409 0.00000 0.00000 -0.00000 -0.00000 2.92409 R19 2.05592 -0.00000 0.00000 -0.00000 -0.00000 2.05592 R20 2.06518 -0.00000 0.00000 -0.00000 -0.00000 2.06518 R21 2.95608 -0.00000 0.00000 -0.00000 -0.00000 2.95608 R22 2.78994 -0.00000 0.00000 -0.00000 -0.00000 2.78994 R23 2.64220 0.00000 0.00000 0.00000 0.00000 2.64220 R24 2.63708 0.00000 0.00000 0.00000 0.00000 2.63708 R25 2.62038 0.00000 0.00000 -0.00000 -0.00000 2.62038 R26 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R27 2.63938 0.00000 0.00000 0.00000 0.00000 2.63938 R28 2.61076 0.00000 0.00000 0.00000 0.00000 2.61076 R29 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R30 2.58443 0.00000 0.00000 0.00000 0.00000 2.58443 R31 2.61306 -0.00000 0.00000 -0.00000 -0.00000 2.61306 R32 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R33 2.65041 -0.00000 0.00000 0.00000 0.00000 2.65041 R34 2.04406 -0.00000 0.00000 -0.00000 -0.00000 2.04406 R35 2.77950 -0.00000 0.00000 -0.00000 -0.00000 2.77950 R36 2.64734 -0.00000 0.00000 -0.00000 -0.00000 2.64734 R37 2.64858 -0.00000 0.00000 -0.00000 -0.00000 2.64858 R38 2.61823 -0.00000 0.00000 0.00000 0.00000 2.61823 R39 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R42 2.64832 0.00000 0.00000 0.00000 0.00000 2.64832 R43 2.70173 0.00000 0.00000 0.00000 0.00000 2.70173 R44 2.61671 -0.00000 0.00000 0.00000 0.00000 2.61671 R45 2.04949 0.00000 0.00000 -0.00000 -0.00000 2.04949 R46 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 A1 1.55454 -0.00000 0.00000 -0.00000 -0.00000 1.55454 A2 1.90509 -0.00000 0.00000 0.00000 0.00000 1.90509 A3 1.78721 0.00000 0.00000 -0.00000 -0.00000 1.78721 A4 1.78542 -0.00000 0.00000 -0.00000 -0.00000 1.78542 A5 1.91601 0.00000 0.00000 0.00000 0.00000 1.91601 A6 2.11197 -0.00000 0.00000 -0.00000 -0.00000 2.11197 A7 2.25440 0.00000 0.00000 -0.00000 -0.00000 2.25440 A8 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12112 A12 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A13 2.21659 0.00000 0.00000 0.00000 0.00000 2.21659 A14 2.14126 -0.00000 0.00000 -0.00000 -0.00000 2.14126 A15 1.95567 -0.00000 0.00000 -0.00000 -0.00000 1.95567 A16 1.87834 -0.00000 0.00000 -0.00000 -0.00000 1.87834 A17 1.90950 0.00000 0.00000 0.00000 0.00000 1.90950 A18 1.92191 0.00000 0.00000 0.00000 0.00000 1.92191 A19 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A20 1.91428 -0.00000 0.00000 0.00000 0.00000 1.91428 A21 1.83747 0.00000 0.00000 0.00000 0.00000 1.83747 A22 1.95397 -0.00000 0.00000 0.00000 0.00000 1.95397 A23 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A24 1.93313 -0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 -0.00000 0.00000 0.00000 0.00000 1.94204 A26 1.84212 0.00000 0.00000 -0.00000 -0.00000 1.84212 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A29 2.06311 0.00000 0.00000 -0.00000 -0.00000 2.06311 A30 2.07540 0.00000 0.00000 -0.00000 -0.00000 2.07540 A31 2.13762 -0.00000 0.00000 0.00000 0.00000 2.13762 A32 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06844 A33 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A34 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 A37 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 A38 2.14546 -0.00000 0.00000 -0.00000 -0.00000 2.14546 A39 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A40 2.05152 -0.00000 0.00000 -0.00000 -0.00000 2.05152 A41 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A42 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A43 2.22916 -0.00000 0.00000 -0.00000 -0.00000 2.22916 A44 2.04257 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 -0.00000 0.00000 -0.00000 -0.00000 2.09682 A65 2.09219 0.00000 0.00000 -0.00000 -0.00000 2.09219 A66 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A67 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A70 2.10590 0.00000 0.00000 0.00000 0.00000 2.10590 A71 2.07841 0.00000 0.00000 0.00000 0.00000 2.07841 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00553 0.00000 0.00000 0.00000 0.00000 -0.00553 D2 3.08241 0.00000 0.00000 0.00000 0.00000 3.08241 D3 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D4 3.13547 -0.00000 0.00000 0.00000 0.00000 3.13548 D5 -2.86642 0.00000 0.00000 0.00001 0.00001 -2.86641 D6 -0.76475 0.00000 0.00000 0.00001 0.00001 -0.76474 D7 1.30230 0.00000 0.00000 0.00001 0.00001 1.30230 D8 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0.00000 -0.00000 -0.00000 0.00927 D27 -3.08096 -0.00000 0.00000 -0.00000 -0.00000 -3.08097 D28 -0.00911 0.00000 0.00000 0.00000 0.00000 -0.00911 D29 -3.14105 0.00000 0.00000 -0.00000 -0.00000 -3.14105 D30 1.14671 -0.00000 0.00000 0.00000 0.00000 1.14672 D31 -0.96863 0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 0.00000 0.00000 0.00000 0.00000 -3.01195 D33 -3.04645 -0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 -0.00000 -0.00000 1.12139 D35 -0.92193 -0.00000 0.00000 0.00000 0.00000 -0.92193 D36 -0.95704 -0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 0.00000 0.00000 -0.00000 -0.00000 -3.07238 D38 1.16748 0.00000 0.00000 0.00000 0.00000 1.16749 D39 -0.04442 0.00000 0.00000 0.00000 0.00000 -0.04442 D40 -3.12724 -0.00000 0.00000 0.00000 0.00000 -3.12724 D41 2.00062 -0.00000 0.00000 0.00000 0.00000 2.00062 D42 -1.08221 -0.00000 0.00000 0.00000 0.00000 -1.08221 D43 -2.17874 -0.00000 0.00000 0.00000 0.00000 -2.17874 D44 1.02162 -0.00000 0.00000 0.00000 0.00000 1.02162 D45 0.09543 -0.00000 0.00000 -0.00001 -0.00001 0.09542 D46 -3.03485 -0.00000 0.00000 -0.00000 -0.00000 -3.03485 D47 -1.95770 -0.00000 0.00000 -0.00001 -0.00001 -1.95771 D48 1.19521 -0.00000 0.00000 -0.00001 -0.00001 1.19520 D49 2.22750 -0.00000 0.00000 -0.00001 -0.00001 2.22749 D50 -0.90278 -0.00000 0.00000 -0.00001 -0.00001 -0.90278 D51 -3.10758 -0.00000 0.00000 -0.00000 -0.00000 -3.10758 D52 -0.03012 -0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 -0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D55 0.05797 -0.00000 0.00000 -0.00000 -0.00000 0.05797 D56 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D57 -3.02583 -0.00000 0.00000 -0.00000 -0.00000 -3.02583 D58 0.07523 0.00000 0.00000 0.00000 0.00000 0.07523 D59 3.13922 -0.00000 0.00000 -0.00000 -0.00000 3.13922 D60 -0.05987 0.00000 0.00000 -0.00000 -0.00000 -0.05987 D61 0.05919 -0.00000 0.00000 -0.00000 -0.00000 0.05919 D62 -3.13989 -0.00000 0.00000 -0.00000 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0.06448 -0.00000 0.00000 -0.00005 -0.00005 0.06444 D82 -3.07664 -0.00000 0.00000 -0.00004 -0.00004 -3.07668 D83 -3.13877 0.00000 0.00000 -0.00000 -0.00000 -3.13877 D84 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D85 0.00235 0.00000 0.00000 -0.00000 -0.00000 0.00235 D86 -3.13451 -0.00000 0.00000 -0.00000 -0.00000 -3.13452 D87 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D88 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D89 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D90 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D91 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D92 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D93 3.13612 0.00000 0.00000 0.00000 0.00000 3.13613 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D101 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D104 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D105 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D106 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.332024D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352530 7.722980 2 9 0 -0.353032 7.413135 1.487274 3 9 0 2.966454 10.152437 4.811429 4 8 0 2.742713 5.923939 5.048038 5 1 0 1.796889 5.734396 4.989639 6 7 0 5.148899 6.094993 1.614899 7 7 0 4.904314 8.154320 2.517138 8 7 0 4.749824 7.200371 3.460379 9 7 0 1.889754 7.722705 8.747284 10 7 0 -0.115172 9.158098 15.936213 11 6 0 5.141982 7.441122 1.432333 12 6 0 4.893857 5.982671 2.904669 13 6 0 4.426368 7.547115 4.820143 14 6 0 2.929936 7.315456 5.138504 15 6 0 2.021645 8.094491 4.130974 16 6 0 1.198406 7.391214 3.246317 17 6 0 0.432544 8.101814 2.334568 18 6 0 0.407842 9.498246 2.323082 19 6 0 1.253112 10.183134 3.174635 20 6 0 2.054944 9.486340 4.035993 21 6 0 2.579159 7.838789 6.473705 22 6 0 2.214462 7.117885 7.595911 23 6 0 1.759253 5.500523 9.343259 24 6 0 1.640894 6.844519 9.726369 25 6 0 1.266476 7.318414 11.067497 26 6 0 1.061438 6.428829 12.130114 27 6 0 0.705907 6.897848 13.384409 28 6 0 0.550895 8.274391 13.592686 29 6 0 0.755700 9.173226 12.537151 30 6 0 1.110476 8.693793 11.287479 31 6 0 0.183569 8.762089 14.885452 32 1 0 5.323319 7.910863 0.474994 33 1 0 4.805665 5.068021 3.472747 34 1 0 1.178600 6.308518 3.205835 35 1 0 -0.319287 9.997009 1.682673 36 1 0 2.596138 8.916410 6.601154 37 1 0 1.599226 4.618042 9.947930 38 1 0 1.181450 5.359936 11.990828 39 1 0 0.549027 6.204885 14.203607 40 1 0 0.635345 10.238404 12.701917 41 1 0 1.270436 9.380677 10.464069 42 1 0 4.681292 8.595172 4.962316 43 1 0 5.015486 6.929229 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045705 0.000000 3 F 5.666174 5.438084 0.000000 4 O 2.788847 4.947766 4.241019 0.000000 5 H 2.788998 4.439243 4.573699 0.966396 0.000000 6 N 6.823709 5.659066 5.607470 4.195884 4.770207 7 N 6.501587 5.408295 3.607151 4.006566 4.650310 8 N 5.300190 5.475175 3.704110 2.859796 3.634218 9 N 2.600468 7.604844 4.749088 4.200895 4.252281 10 N 9.343125 14.555869 11.586456 11.712371 11.627777 11 C 7.252364 5.495359 4.847931 4.596918 5.172715 12 C 5.556667 5.620060 4.973687 3.037252 3.741651 13 C 4.266700 5.828261 2.986491 2.349751 3.198256 14 C 3.326733 4.911099 2.856007 1.406967 1.950822 15 C 4.522415 3.618354 2.364492 2.464193 2.521481 16 C 5.019714 2.345564 3.633169 2.789979 2.478386 17 C 6.301841 1.345108 4.093970 4.176475 3.809922 18 C 7.039416 2.371749 3.628544 5.064848 4.817317 19 C 6.701977 3.619361 2.369721 4.885621 4.835411 20 C 5.541024 4.073388 1.369612 3.766691 3.879834 21 C 2.808353 5.800294 2.875087 2.392890 2.691257 22 C 1.769991 6.632845 4.186566 2.862902 2.980111 23 C 1.685351 8.356814 6.605689 4.426669 4.360060 24 C 2.559463 8.495984 6.070920 4.893695 4.867578 25 C 3.989952 9.716607 7.075309 6.352773 6.303238 26 C 4.677054 10.781448 8.429561 7.296396 7.211762 27 C 6.055452 11.955278 9.444491 8.636675 8.544941 28 C 6.760643 12.169628 9.299057 9.129058 9.056296 29 C 6.313200 11.243975 8.095250 8.401958 8.359101 30 C 5.005410 9.991294 6.892860 7.019039 6.992280 31 C 8.184573 13.476601 10.543408 10.553625 10.473625 32 H 8.297047 5.787348 5.420713 5.614279 6.128191 33 H 4.994115 6.004483 5.570103 2.733113 3.434786 34 H 4.728564 2.553336 4.533218 2.447052 1.973285 35 H 8.024790 2.591471 4.539754 6.106671 5.795178 36 H 3.757340 6.091732 2.206358 3.374690 3.655269 37 H 2.418545 9.121762 7.673492 5.198256 5.086253 38 H 4.387434 10.811795 8.814651 7.138485 7.038156 39 H 6.741423 12.805417 10.470918 9.418898 9.309980 40 H 7.148843 11.607206 8.228078 9.035345 9.006359 41 H 4.959979 9.332187 5.951843 6.591664 6.598629 42 H 4.929378 6.230373 2.321316 3.301655 4.062581 43 H 3.917994 6.721338 3.881371 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934593 6.033589 0.000000 10 N 15.562554 14.362256 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522507 12 C 1.319534 2.205980 1.346236 6.796212 14.317641 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369192 15 C 4.484234 3.304214 2.948238 4.633134 12.044123 16 C 4.466331 3.853282 3.562977 5.554141 12.879473 17 C 5.175834 4.475803 4.551808 6.587116 13.653588 18 C 5.878884 4.697026 5.042467 6.827809 13.627420 19 C 5.858569 4.228435 4.604945 6.124821 12.875589 20 C 5.189941 3.492865 3.580413 5.033285 12.100925 21 C 5.766488 4.600035 3.768221 2.378638 9.926684 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459944 7.970570 6.814784 2.304411 7.769064 24 C 8.869264 8.021128 7.003906 1.338563 6.855551 25 C 10.291821 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495443 9.453241 3.715341 4.829049 27 C 12.605797 11.717633 10.720594 4.856419 3.506366 28 C 13.013793 11.901027 11.020352 5.057156 2.591660 29 C 12.168456 10.892650 10.111032 4.213453 3.508884 30 C 10.799140 9.570952 8.760060 2.828936 4.829961 31 C 14.417887 13.252547 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585638 14.010045 34 H 4.282517 4.214526 3.689693 5.763099 13.109404 35 H 6.717990 5.601593 6.056180 7.743452 14.279666 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177199 8.868232 7.660483 3.341390 7.707840 38 H 11.132873 10.555525 9.428099 4.074917 5.627906 39 H 13.403227 12.623089 11.578196 5.820034 3.487771 40 H 12.667359 11.238204 10.562414 4.851948 3.491563 41 H 10.205196 8.823987 8.118593 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783290 11.989552 43 H 3.978243 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770042 2.560717 1.564291 0.000000 16 C 4.341062 3.969518 3.594575 2.565990 1.398191 17 C 4.840387 4.971830 4.736708 3.836324 2.398409 18 C 5.238060 5.729035 5.117692 4.364875 2.800600 19 C 5.067302 5.565231 4.441379 3.859028 2.422324 20 C 4.526783 4.649195 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575144 2.567057 3.605097 23 C 8.819951 7.177302 5.635657 4.726991 5.827987 24 C 9.022449 7.606585 5.685381 4.788728 5.745941 25 C 10.386096 9.031825 7.004759 6.157927 7.020536 26 C 11.494263 9.999766 8.124592 7.291090 8.226947 27 C 12.760330 11.322607 9.360022 8.550768 9.422800 28 C 13.024845 11.762100 9.617990 8.834737 9.577027 29 C 12.064686 10.958499 8.698865 7.932124 8.569136 30 C 10.721293 9.588309 7.357747 6.558974 7.239126 31 C 14.398514 13.170085 10.990356 10.229284 10.930827 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164559 34 H 4.487371 3.741659 3.832507 2.795766 2.180896 35 H 6.034956 6.692164 6.194106 5.448940 3.885063 36 H 5.947647 5.248841 2.897707 2.194042 2.665967 37 H 9.645532 7.894576 6.547243 5.672513 6.789779 38 H 11.467300 9.835042 8.168964 7.337275 8.364270 39 H 13.628241 12.107557 10.241326 9.438124 10.353606 40 H 12.455444 11.499228 9.150806 8.426979 8.943112 41 H 10.016137 9.045450 6.721292 5.948170 6.505896 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767486 1.092848 2.152002 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432476 1.396698 0.000000 19 C 2.793375 2.389756 1.381555 0.000000 20 C 2.397248 2.728358 2.376373 1.367624 0.000000 21 C 3.538762 4.670074 4.969515 4.258898 2.988589 22 C 4.475047 5.641372 6.060752 5.465128 4.278790 23 C 6.407962 7.592669 8.190909 7.761118 6.643888 24 C 6.518109 7.594710 7.960612 7.363555 6.287371 25 C 7.821815 8.807565 9.052829 8.396670 7.400246 26 C 8.936822 9.957263 10.296911 9.712474 8.709203 27 C 10.162031 11.118598 11.366787 10.739274 9.793522 28 C 10.404164 11.260062 11.336766 10.614716 9.749942 29 C 9.470541 10.263773 10.225157 9.429954 8.605566 30 C 8.146455 8.998035 9.027804 8.249650 7.355556 31 C 11.763445 12.570705 12.585919 11.845105 11.033464 32 H 4.996515 5.235853 5.486084 5.386822 5.083809 33 H 4.296605 5.442751 6.347399 6.234892 5.235003 34 H 1.083633 2.128759 3.398188 3.875457 3.399366 35 H 3.396843 2.140556 1.089773 2.175554 3.381697 36 H 3.941422 4.852675 4.840358 3.892216 2.682865 37 H 7.263798 8.453466 9.130941 8.773116 7.671962 38 H 8.977352 10.065888 10.544638 10.049559 9.003866 39 H 11.040439 12.020233 12.329357 11.745656 10.789630 40 H 9.891001 10.587165 10.407680 9.547450 8.813575 41 H 7.487263 8.272021 8.187402 7.333491 6.476634 42 H 4.065054 5.019992 5.103280 4.179694 2.924031 43 H 4.457964 5.693283 6.159407 5.491980 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791316 2.424109 0.000000 24 C 3.528277 2.223187 1.402536 0.000000 25 C 4.805919 3.604275 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329792 5.216521 4.263923 2.793300 29 C 6.470789 5.546915 4.969589 3.755921 2.420972 30 C 5.104947 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856898 10.014253 11.358261 33 H 4.651906 5.283631 6.628016 7.230457 8.675849 34 H 3.870693 4.582668 6.217555 6.558839 7.926748 35 H 6.001074 7.048094 9.122681 8.858981 9.887590 36 H 1.085264 2.090433 4.459574 3.869392 4.926440 37 H 4.837739 3.487079 1.081668 2.237861 2.942135 38 H 6.207814 4.844873 2.713529 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951776 6.188905 5.915341 4.624226 3.405289 41 H 4.473610 3.773294 4.068262 2.667122 2.148737 42 H 2.697290 3.899160 6.108014 5.916503 7.110859 43 H 2.776043 3.502015 5.234162 5.407121 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498074 13.747715 13.963596 12.959642 11.630600 33 H 9.530007 10.881053 11.436653 10.743293 9.373936 34 H 8.925858 10.206572 10.589869 9.770304 8.426574 35 H 11.125976 12.148516 12.065366 10.938643 9.797699 36 H 6.254019 7.325306 7.312778 6.220067 4.921219 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874470 3.395563 2.146079 1.084159 42 H 8.317073 9.466585 9.573210 8.551172 7.264168 43 H 7.733788 8.983290 9.337812 8.524612 7.199300 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855338 4.163681 0.000000 34 H 11.975956 5.215716 3.842614 0.000000 35 H 13.269938 6.135918 7.332423 4.262470 0.000000 36 H 8.629826 6.780743 5.429460 4.509845 5.818837 37 H 6.599721 10.698039 7.239594 6.963510 10.046315 38 H 4.577035 12.501069 9.261633 8.836058 11.402312 39 H 2.671658 14.634857 11.600120 11.016265 13.111368 40 H 2.674216 13.300082 11.371104 10.291486 11.063152 41 H 4.594840 10.879698 8.942899 7.882167 8.945390 42 H 10.896145 4.584380 3.830807 4.536834 6.142231 43 H 10.712069 5.131587 2.761814 4.514553 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610479 2.213228 0.000000 39 H 8.327084 4.661736 2.451589 0.000000 40 H 6.543064 6.332612 4.960174 4.304857 0.000000 41 H 4.110371 4.801790 4.301775 4.958853 2.479314 42 H 2.671488 7.083293 8.492092 10.401468 8.886580 43 H 3.318040 6.064251 7.698194 9.807391 9.053690 41 42 43 41 H 0.000000 42 H 6.520755 0.000000 43 H 6.682301 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585070 0.0554117 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5664522893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-32849.chk" B after Tr= 0.000040 -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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2844 1374. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2012 760. Error on total polarization charges = 0.00904 SCF Done: E(RPBE1PBE) = -1753.09856089 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 0.000000931 0.000000049 0.000000154 2 9 -0.000001349 -0.000001400 0.000000763 3 9 -0.000001311 -0.000000073 -0.000000634 4 8 0.000000064 -0.000000105 0.000000066 5 1 -0.000000068 -0.000000395 0.000000360 6 7 -0.000000841 0.000000179 -0.000000565 7 7 -0.000001349 0.000000082 -0.000000811 8 7 -0.000000748 0.000000337 -0.000000460 9 7 0.000000440 0.000000343 0.000000041 10 7 0.000001925 0.000000583 0.000000391 11 6 -0.000001444 0.000000105 -0.000000830 12 6 -0.000000702 0.000000269 -0.000000580 13 6 -0.000000506 0.000000368 -0.000000664 14 6 -0.000000248 0.000000028 -0.000000269 15 6 -0.000001006 -0.000000292 -0.000000149 16 6 -0.000000952 -0.000000800 0.000000301 17 6 -0.000001289 -0.000000982 0.000000353 18 6 -0.000001559 -0.000000851 0.000000376 19 6 -0.000001851 -0.000001552 -0.000000246 20 6 -0.000001423 -0.000000140 -0.000000245 21 6 -0.000000149 0.000000102 -0.000000300 22 6 0.000000271 0.000000062 0.000000100 23 6 0.000001176 0.000000167 0.000000546 24 6 0.000000959 0.000000109 0.000000331 25 6 0.000001169 0.000000332 0.000000289 26 6 0.000001675 0.000000395 0.000000563 27 6 0.000001904 0.000000547 0.000000483 28 6 0.000001543 0.000000485 0.000000404 29 6 0.000001010 0.000000282 0.000000209 30 6 0.000000812 0.000000369 0.000000167 31 6 0.000001789 0.000000461 0.000000207 32 1 -0.000001778 0.000000022 -0.000000869 33 1 -0.000000181 0.000000262 -0.000000341 34 1 -0.000000584 -0.000000793 0.000000420 35 1 -0.000002013 -0.000001477 0.000000383 36 1 -0.000000463 0.000000155 -0.000000285 37 1 0.000001632 0.000000197 0.000000608 38 1 0.000002005 0.000000369 0.000000546 39 1 0.000002331 0.000000534 0.000000606 40 1 0.000000748 0.000000358 0.000000030 41 1 0.000000412 0.000000238 -0.000000043 42 1 -0.000000802 0.000000471 -0.000000772 43 1 -0.000000181 0.000000599 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000072 Search for a local minimum. Step number 236 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 3.09D-11 DEPred=-9.33D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00141 0.00281 0.00372 0.00431 0.00654 Eigenvalues --- 0.01152 0.01516 0.01543 0.01709 0.01798 Eigenvalues --- 0.01832 0.01840 0.01957 0.02070 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02144 0.02179 Eigenvalues --- 0.02184 0.02198 0.02211 0.02218 0.02281 Eigenvalues --- 0.02416 0.02462 0.02492 0.02517 0.02624 Eigenvalues --- 0.02696 0.04218 0.04686 0.04787 0.05393 Eigenvalues --- 0.05538 0.06358 0.06778 0.07178 0.07475 Eigenvalues --- 0.07597 0.08558 0.09394 0.11764 0.12694 Eigenvalues --- 0.15138 0.15716 0.15815 0.15943 0.15981 Eigenvalues --- 0.16000 0.16008 0.16016 0.16052 0.16131 Eigenvalues --- 0.16207 0.16526 0.18814 0.21146 0.22047 Eigenvalues --- 0.22658 0.22998 0.23180 0.23664 0.23780 Eigenvalues --- 0.23829 0.24303 0.24796 0.24888 0.24979 Eigenvalues --- 0.25075 0.25412 0.25830 0.25917 0.26440 Eigenvalues --- 0.27710 0.28822 0.32249 0.33809 0.34318 Eigenvalues --- 0.34397 0.34831 0.35002 0.35237 0.35335 Eigenvalues --- 0.35369 0.35408 0.35449 0.35592 0.35837 Eigenvalues --- 0.35885 0.36071 0.36293 0.36833 0.40236 Eigenvalues --- 0.40564 0.41142 0.41589 0.42038 0.42505 Eigenvalues --- 0.43299 0.44276 0.45083 0.45710 0.46108 Eigenvalues --- 0.46676 0.46684 0.46949 0.47671 0.48977 Eigenvalues --- 0.49734 0.50863 0.51660 0.52468 0.52846 Eigenvalues --- 0.54225 0.54302 0.54865 0.55833 0.57208 Eigenvalues --- 0.60381 0.66891 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.05525862D-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= 1.40814625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002839 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 3.34480 0.00000 0.00000 0.00000 0.00000 3.34480 R2 3.18485 0.00000 0.00000 0.00000 0.00000 3.18485 R3 2.54189 -0.00000 0.00000 -0.00000 -0.00000 2.54189 R4 2.58819 -0.00000 0.00000 -0.00000 -0.00000 2.58819 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 2.65878 0.00000 0.00000 0.00000 0.00000 2.65878 R7 2.56714 -0.00000 0.00000 -0.00000 -0.00000 2.56714 R8 2.49356 0.00000 0.00000 -0.00000 -0.00000 2.49356 R9 2.55189 -0.00000 0.00000 -0.00000 -0.00000 2.55189 R10 2.49411 0.00000 0.00000 0.00000 0.00000 2.49411 R11 2.54402 0.00000 0.00000 0.00000 0.00000 2.54402 R12 2.72135 -0.00000 0.00000 -0.00000 -0.00000 2.72134 R13 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R14 2.52952 0.00000 0.00000 0.00000 0.00000 2.52952 R15 2.19580 0.00000 0.00000 -0.00000 -0.00000 2.19580 R16 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92409 0.00000 0.00000 0.00000 0.00000 2.92409 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06518 0.00000 0.00000 0.00000 0.00000 2.06518 R21 2.95608 0.00000 0.00000 0.00000 0.00000 2.95608 R22 2.78994 0.00000 0.00000 0.00000 0.00000 2.78994 R23 2.64220 -0.00000 0.00000 -0.00000 -0.00000 2.64220 R24 2.63708 -0.00000 0.00000 -0.00000 -0.00000 2.63708 R25 2.62038 -0.00000 0.00000 0.00000 0.00000 2.62038 R26 2.04777 0.00000 0.00000 -0.00000 -0.00000 2.04777 R27 2.63938 -0.00000 0.00000 -0.00000 -0.00000 2.63938 R28 2.61076 -0.00000 0.00000 -0.00000 -0.00000 2.61076 R29 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05937 R30 2.58443 -0.00000 0.00000 -0.00000 -0.00000 2.58443 R31 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R32 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R33 2.65041 0.00000 0.00000 -0.00000 -0.00000 2.65041 R34 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R35 2.77950 0.00000 0.00000 0.00000 0.00000 2.77950 R36 2.64734 0.00000 0.00000 0.00000 0.00000 2.64734 R37 2.64858 0.00000 0.00000 0.00000 0.00000 2.64858 R38 2.61823 -0.00000 0.00000 -0.00000 -0.00000 2.61823 R39 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R42 2.64832 -0.00000 0.00000 -0.00000 -0.00000 2.64832 R43 2.70173 -0.00000 0.00000 -0.00000 -0.00000 2.70173 R44 2.61671 -0.00000 0.00000 -0.00000 -0.00000 2.61671 R45 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R46 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 A1 1.55454 0.00000 0.00000 0.00000 0.00000 1.55454 A2 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90509 A3 1.78721 0.00000 0.00000 0.00000 0.00000 1.78721 A4 1.78542 0.00000 0.00000 0.00000 0.00000 1.78542 A5 1.91601 -0.00000 0.00000 -0.00000 -0.00000 1.91601 A6 2.11197 0.00000 0.00000 0.00000 0.00000 2.11197 A7 2.25440 0.00000 0.00000 0.00000 0.00000 2.25440 A8 1.95765 0.00000 0.00000 -0.00000 -0.00000 1.95765 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A13 2.21659 -0.00000 0.00000 -0.00000 -0.00000 2.21659 A14 2.14126 -0.00000 0.00000 0.00000 0.00000 2.14126 A15 1.95567 0.00000 0.00000 0.00000 0.00000 1.95567 A16 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A17 1.90950 -0.00000 0.00000 -0.00000 -0.00000 1.90950 A18 1.92191 -0.00000 0.00000 -0.00000 -0.00000 1.92191 A19 1.88413 -0.00000 0.00000 -0.00000 -0.00000 1.88413 A20 1.91428 0.00000 0.00000 -0.00000 -0.00000 1.91428 A21 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 A22 1.95397 0.00000 0.00000 -0.00000 -0.00000 1.95397 A23 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A24 1.93313 0.00000 0.00000 0.00000 0.00000 1.93313 A25 1.94204 0.00000 0.00000 -0.00000 -0.00000 1.94204 A26 1.84212 -0.00000 0.00000 0.00000 0.00000 1.84212 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A29 2.06311 -0.00000 0.00000 0.00000 0.00000 2.06311 A30 2.07540 -0.00000 0.00000 0.00000 0.00000 2.07540 A31 2.13762 0.00000 0.00000 -0.00000 -0.00000 2.13762 A32 2.06844 0.00000 0.00000 0.00000 0.00000 2.06844 A33 2.06504 0.00000 0.00000 0.00000 0.00000 2.06504 A34 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A35 2.12650 0.00000 0.00000 0.00000 0.00000 2.12650 A36 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 A37 2.06488 0.00000 0.00000 0.00000 0.00000 2.06488 A38 2.14546 0.00000 0.00000 0.00000 0.00000 2.14546 A39 2.08787 0.00000 0.00000 0.00000 0.00000 2.08788 A40 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A41 2.09323 0.00000 0.00000 0.00000 0.00000 2.09324 A42 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A43 2.22916 0.00000 0.00000 0.00000 0.00000 2.22916 A44 2.04257 -0.00000 0.00000 0.00000 0.00000 2.04257 A45 2.01141 -0.00000 0.00000 -0.00000 -0.00000 2.01141 A46 1.96731 -0.00000 0.00000 -0.00000 -0.00000 1.96731 A47 2.19024 0.00000 0.00000 -0.00000 -0.00000 2.19024 A48 2.12437 0.00000 0.00000 0.00000 0.00000 2.12437 A49 1.94847 -0.00000 0.00000 -0.00000 -0.00000 1.94847 A50 2.09946 0.00000 0.00000 0.00000 0.00000 2.09946 A51 2.23523 0.00000 0.00000 -0.00000 -0.00000 2.23523 A52 1.99676 0.00000 0.00000 0.00000 0.00000 1.99676 A53 2.09773 -0.00000 0.00000 0.00000 0.00000 2.09773 A54 2.18865 0.00000 0.00000 -0.00000 -0.00000 2.18865 A55 2.12267 0.00000 0.00000 -0.00000 -0.00000 2.12267 A56 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A57 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 A58 2.10514 -0.00000 0.00000 -0.00000 -0.00000 2.10514 A59 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A60 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A61 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A62 2.09983 -0.00000 0.00000 0.00000 0.00000 2.09983 A63 2.09397 0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09682 0.00000 0.00000 0.00000 0.00000 2.09682 A65 2.09219 -0.00000 0.00000 0.00000 0.00000 2.09219 A66 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A67 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A68 2.09356 -0.00000 0.00000 -0.00000 -0.00000 2.09356 A69 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A70 2.10590 -0.00000 0.00000 -0.00000 -0.00000 2.10590 A71 2.07841 -0.00000 0.00000 -0.00000 -0.00000 2.07841 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00553 -0.00000 0.00000 -0.00000 -0.00000 -0.00553 D2 3.08241 -0.00000 0.00000 -0.00000 -0.00000 3.08241 D3 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D4 3.13548 -0.00000 0.00000 -0.00000 -0.00000 3.13547 D5 -2.86641 -0.00000 0.00000 -0.00001 -0.00001 -2.86642 D6 -0.76474 0.00000 0.00000 -0.00001 -0.00001 -0.76475 D7 1.30230 -0.00000 0.00000 -0.00001 -0.00001 1.30230 D8 0.00243 0.00000 0.00000 0.00000 0.00000 0.00243 D9 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D10 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D11 3.13723 -0.00000 0.00000 -0.00000 -0.00000 3.13723 D12 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D13 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D14 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D15 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D16 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D17 -3.13589 0.00000 0.00000 0.00000 0.00000 -3.13589 D18 3.10469 0.00000 0.00000 0.00000 0.00000 3.10469 D19 -0.03778 -0.00000 0.00000 -0.00000 -0.00000 -0.03778 D20 1.78221 -0.00000 0.00000 -0.00000 -0.00000 1.78221 D21 -0.33311 -0.00000 0.00000 -0.00000 -0.00000 -0.33312 D22 -2.41201 -0.00000 0.00000 -0.00000 -0.00000 -2.41201 D23 -1.31164 0.00000 0.00000 -0.00000 -0.00000 -1.31165 D24 2.85622 0.00000 0.00000 -0.00000 -0.00000 2.85621 D25 0.77732 -0.00000 0.00000 -0.00000 -0.00000 0.77732 D26 0.00927 0.00000 0.00000 0.00000 0.00000 0.00928 D27 -3.08097 0.00000 0.00000 0.00000 0.00000 -3.08096 D28 -0.00911 -0.00000 0.00000 -0.00000 -0.00000 -0.00911 D29 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D30 1.14672 -0.00000 0.00000 -0.00000 -0.00000 1.14671 D31 -0.96863 -0.00000 0.00000 0.00000 0.00000 -0.96863 D32 -3.01195 -0.00000 0.00000 -0.00000 -0.00000 -3.01195 D33 -3.04645 0.00000 0.00000 0.00000 0.00000 -3.04645 D34 1.12139 0.00000 0.00000 0.00000 0.00000 1.12139 D35 -0.92193 0.00000 0.00000 -0.00000 -0.00000 -0.92193 D36 -0.95704 0.00000 0.00000 0.00000 0.00000 -0.95704 D37 -3.07238 -0.00000 0.00000 0.00000 0.00000 -3.07238 D38 1.16749 -0.00000 0.00000 -0.00000 -0.00000 1.16748 D39 -0.04442 -0.00000 0.00000 -0.00000 -0.00000 -0.04442 D40 -3.12724 0.00000 0.00000 -0.00000 -0.00000 -3.12724 D41 2.00062 0.00000 0.00000 -0.00000 -0.00000 2.00062 D42 -1.08221 0.00000 0.00000 -0.00000 -0.00000 -1.08221 D43 -2.17874 0.00000 0.00000 -0.00000 -0.00000 -2.17874 D44 1.02162 0.00000 0.00000 -0.00000 -0.00000 1.02162 D45 0.09542 0.00000 0.00000 0.00001 0.00001 0.09543 D46 -3.03485 0.00000 0.00000 0.00000 0.00000 -3.03485 D47 -1.95771 0.00000 0.00000 0.00001 0.00001 -1.95770 D48 1.19520 0.00000 0.00000 0.00001 0.00001 1.19521 D49 2.22749 0.00000 0.00000 0.00001 0.00001 2.22750 D50 -0.90278 0.00000 0.00000 0.00000 0.00000 -0.90278 D51 -3.10758 0.00000 0.00000 0.00000 0.00000 -3.10758 D52 -0.03012 0.00000 0.00000 -0.00000 -0.00000 -0.03012 D53 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D54 3.05478 -0.00000 0.00000 -0.00000 -0.00000 3.05478 D55 0.05797 0.00000 0.00000 0.00000 0.00000 0.05797 D56 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D57 -3.02583 0.00000 0.00000 0.00000 0.00000 -3.02583 D58 0.07523 -0.00000 0.00000 -0.00000 -0.00000 0.07523 D59 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D60 -0.05987 -0.00000 0.00000 0.00000 0.00000 -0.05987 D61 0.05919 0.00000 0.00000 0.00000 0.00000 0.05920 D62 -3.13989 0.00000 0.00000 0.00000 0.00000 -3.13989 D63 -3.10804 -0.00000 0.00000 -0.00000 -0.00000 -3.10804 D64 0.09390 -0.00000 0.00000 -0.00000 -0.00000 0.09390 D65 0.09185 0.00000 0.00000 -0.00000 -0.00000 0.09185 D66 -2.98939 0.00000 0.00000 0.00000 0.00000 -2.98939 D67 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D68 3.03883 -0.00000 0.00000 -0.00000 -0.00000 3.03883 D69 3.05641 -0.00000 0.00000 -0.00000 -0.00000 3.05640 D70 -0.04371 0.00000 0.00000 0.00000 0.00000 -0.04371 D71 0.08468 0.00000 0.00000 -0.00000 -0.00000 0.08467 D72 -3.11510 0.00000 0.00000 -0.00000 -0.00000 -3.11511 D73 -3.06807 0.00000 0.00000 0.00000 0.00000 -3.06807 D74 0.01534 0.00000 0.00000 -0.00000 -0.00000 0.01534 D75 0.00481 0.00000 0.00000 0.00000 0.00000 0.00481 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12960 0.00000 0.00000 0.00001 0.00001 -3.12960 D78 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D79 -3.08793 0.00000 0.00000 0.00004 0.00004 -3.08789 D80 0.05414 0.00000 0.00000 0.00004 0.00004 0.05418 D81 0.06444 0.00000 0.00000 0.00004 0.00004 0.06448 D82 -3.07668 0.00000 0.00000 0.00004 0.00004 -3.07664 D83 -3.13877 -0.00000 0.00000 0.00000 0.00000 -3.13877 D84 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D85 0.00235 -0.00000 0.00000 0.00000 0.00000 0.00235 D86 -3.13452 0.00000 0.00000 0.00000 0.00000 -3.13451 D87 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D88 -0.00138 0.00000 0.00000 0.00000 0.00000 -0.00138 D89 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D90 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D91 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D92 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D93 3.13613 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13911 -0.00000 0.00000 -0.00000 -0.00000 3.13911 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D101 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D104 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D105 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D106 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.793817D-12 Optimization stopped. -- Number of steps exceeded, NStep= 236 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.77 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6854 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3451 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3696 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9664 -DE/DX = 0.0 ! ! R6 R(4,14) 1.407 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3585 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3195 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3504 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3198 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3462 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4401 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3405 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3386 -DE/DX = 0.0 ! ! R15 R(10,31) 1.162 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0817 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5474 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0879 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5643 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4764 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3955 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3866 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0836 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3967 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3816 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0898 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3676 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3828 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0853 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4025 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0817 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4708 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4016 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0846 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4014 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4297 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3847 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0687 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1535 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3994 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2971 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7795 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0067 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1677 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.165 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.209 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2582 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5315 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3138 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0013 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6849 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.0515 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6209 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.4061 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1172 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9527 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.68 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2795 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9542 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.155 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7601 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.2707 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.5457 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9272 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7826 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2075 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9114 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4765 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5131 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3183 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7609 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8393 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.6692 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.3087 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.926 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.6264 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.5434 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.9336 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.4825 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.7213 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0305 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2453 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7186 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4913 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7173 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6393 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.29 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0694 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4058 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.191 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4006 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6201 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1841 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1958 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6158 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.811 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5727 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7126 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3116 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9757 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1391 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8734 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9875 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6773 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9521 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3706 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6592 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0844 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2563 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9817 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9878 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3166 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6091 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0244 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6493 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.2339 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.8167 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.6161 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1394 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7191 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.3025 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7502 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2645 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0113 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0764 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5113 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3765 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.6735 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.8855 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1645 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1131 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0861 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1981 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.1518 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.6489 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.5369 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5314 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5261 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5219 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9691 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.7019 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.4983 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.572 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.5489 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.2509 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.8228 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.8341 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.0343 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.892 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.5449 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.1777 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.6269 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.0059 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8327 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.5345 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.4675 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.884 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.1682 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.4804 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.6262 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.7252 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.0512 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7259 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2991 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.0262 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.3213 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0013 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.3672 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.3101 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.8639 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.4301 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.3916 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.9024 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0779 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.3801 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.2626 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.2794 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2604 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.1124 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.1191 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5044 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.8515 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.4824 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7872 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8789 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2758 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6897 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.3128 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.101 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.923 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.1041 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6945 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.2784 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.838 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4329 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1349 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5942 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8543 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0791 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1193 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9474 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0484 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9612 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6867 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2262 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0552 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9744 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8579 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1125 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0706 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9694 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.959 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0009 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0174 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.95 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9423 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198798 5.352530 7.722980 2 9 0 -0.353032 7.413135 1.487274 3 9 0 2.966454 10.152437 4.811429 4 8 0 2.742713 5.923939 5.048038 5 1 0 1.796889 5.734396 4.989639 6 7 0 5.148899 6.094993 1.614899 7 7 0 4.904314 8.154320 2.517138 8 7 0 4.749824 7.200371 3.460379 9 7 0 1.889754 7.722705 8.747284 10 7 0 -0.115172 9.158098 15.936213 11 6 0 5.141982 7.441122 1.432333 12 6 0 4.893857 5.982671 2.904669 13 6 0 4.426368 7.547115 4.820143 14 6 0 2.929936 7.315456 5.138504 15 6 0 2.021645 8.094491 4.130974 16 6 0 1.198406 7.391214 3.246317 17 6 0 0.432544 8.101814 2.334568 18 6 0 0.407842 9.498246 2.323082 19 6 0 1.253112 10.183134 3.174635 20 6 0 2.054944 9.486340 4.035993 21 6 0 2.579159 7.838789 6.473705 22 6 0 2.214462 7.117885 7.595911 23 6 0 1.759253 5.500523 9.343259 24 6 0 1.640894 6.844519 9.726369 25 6 0 1.266476 7.318414 11.067497 26 6 0 1.061438 6.428829 12.130114 27 6 0 0.705907 6.897848 13.384409 28 6 0 0.550895 8.274391 13.592686 29 6 0 0.755700 9.173226 12.537151 30 6 0 1.110476 8.693793 11.287479 31 6 0 0.183569 8.762089 14.885452 32 1 0 5.323319 7.910863 0.474994 33 1 0 4.805665 5.068021 3.472747 34 1 0 1.178600 6.308518 3.205835 35 1 0 -0.319287 9.997009 1.682673 36 1 0 2.596138 8.916410 6.601154 37 1 0 1.599226 4.618042 9.947930 38 1 0 1.181450 5.359936 11.990828 39 1 0 0.549027 6.204885 14.203607 40 1 0 0.635345 10.238404 12.701917 41 1 0 1.270436 9.380677 10.464069 42 1 0 4.681292 8.595172 4.962316 43 1 0 5.015486 6.929229 5.502401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045705 0.000000 3 F 5.666174 5.438084 0.000000 4 O 2.788847 4.947766 4.241019 0.000000 5 H 2.788998 4.439243 4.573699 0.966396 0.000000 6 N 6.823709 5.659066 5.607470 4.195884 4.770207 7 N 6.501587 5.408295 3.607151 4.006566 4.650310 8 N 5.300190 5.475175 3.704110 2.859796 3.634218 9 N 2.600468 7.604844 4.749088 4.200895 4.252281 10 N 9.343125 14.555869 11.586456 11.712371 11.627777 11 C 7.252364 5.495359 4.847931 4.596918 5.172715 12 C 5.556667 5.620060 4.973687 3.037252 3.741651 13 C 4.266700 5.828261 2.986491 2.349751 3.198256 14 C 3.326733 4.911099 2.856007 1.406967 1.950822 15 C 4.522415 3.618354 2.364492 2.464193 2.521481 16 C 5.019714 2.345564 3.633169 2.789979 2.478386 17 C 6.301841 1.345108 4.093970 4.176475 3.809922 18 C 7.039416 2.371749 3.628544 5.064848 4.817317 19 C 6.701977 3.619361 2.369721 4.885621 4.835411 20 C 5.541024 4.073388 1.369612 3.766691 3.879834 21 C 2.808353 5.800294 2.875087 2.392890 2.691257 22 C 1.769991 6.632845 4.186566 2.862902 2.980111 23 C 1.685351 8.356814 6.605689 4.426669 4.360060 24 C 2.559463 8.495984 6.070920 4.893695 4.867578 25 C 3.989952 9.716607 7.075309 6.352773 6.303238 26 C 4.677054 10.781448 8.429561 7.296396 7.211762 27 C 6.055452 11.955278 9.444491 8.636675 8.544941 28 C 6.760643 12.169628 9.299057 9.129058 9.056296 29 C 6.313200 11.243975 8.095250 8.401958 8.359101 30 C 5.005410 9.991294 6.892860 7.019039 6.992280 31 C 8.184573 13.476601 10.543408 10.553625 10.473625 32 H 8.297047 5.787348 5.420713 5.614279 6.128191 33 H 4.994115 6.004483 5.570103 2.733113 3.434786 34 H 4.728564 2.553336 4.533218 2.447052 1.973285 35 H 8.024790 2.591471 4.539754 6.106671 5.795178 36 H 3.757340 6.091732 2.206358 3.374690 3.655269 37 H 2.418545 9.121762 7.673492 5.198256 5.086253 38 H 4.387434 10.811795 8.814651 7.138485 7.038156 39 H 6.741423 12.805417 10.470918 9.418898 9.309980 40 H 7.148843 11.607206 8.228078 9.035345 9.006359 41 H 4.959979 9.332187 5.951843 6.591664 6.598629 42 H 4.929378 6.230373 2.321316 3.301655 4.062581 43 H 3.917994 6.721338 3.881371 2.526371 3.471299 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 2.187903 1.350404 0.000000 9 N 8.008894 6.934593 6.033589 0.000000 10 N 15.562554 14.362256 13.533193 7.600052 0.000000 11 C 1.358470 1.319826 2.079596 8.010292 15.522507 12 C 1.319534 2.205980 1.346236 6.796212 14.317641 13 C 3.592256 2.429190 1.440074 4.678427 12.115604 14 C 4.339254 3.387244 2.478173 3.777714 11.369192 15 C 4.484234 3.304214 2.948238 4.633134 12.044123 16 C 4.466331 3.853282 3.562977 5.554141 12.879473 17 C 5.175834 4.475803 4.551808 6.587116 13.653588 18 C 5.878884 4.697026 5.042467 6.827809 13.627420 19 C 5.858569 4.228435 4.604945 6.124821 12.875589 20 C 5.189941 3.492865 3.580413 5.033285 12.100925 21 C 5.766488 4.600035 3.768221 2.378638 9.926684 22 C 6.740158 5.839814 4.851544 1.340486 8.896646 23 C 8.459944 7.970570 6.814784 2.304411 7.769064 24 C 8.869264 8.021128 7.003906 1.338563 6.855551 25 C 10.291821 9.329590 8.367550 2.436251 5.384959 26 C 11.286653 10.495443 9.453241 3.715341 4.829049 27 C 12.605797 11.717633 10.720594 4.856419 3.506366 28 C 13.013793 11.901027 11.020352 5.057156 2.591660 29 C 12.168456 10.892650 10.111032 4.213453 3.508884 30 C 10.799140 9.570952 8.760060 2.828936 4.829961 31 C 14.417887 13.252547 12.402496 6.455113 1.161968 32 H 2.151090 2.098854 3.121894 8.958546 16.437216 33 H 2.150368 3.232362 2.133117 6.585638 14.010045 34 H 4.282517 4.214526 3.689693 5.763099 13.109404 35 H 6.717990 5.601593 6.056180 7.743452 14.279666 36 H 6.272138 4.752646 4.177034 2.555344 9.723834 37 H 9.177199 8.868232 7.660483 3.341390 7.707840 38 H 11.132873 10.555525 9.428099 4.074917 5.627906 39 H 13.403227 12.623089 11.578196 5.820034 3.487771 40 H 12.667359 11.238204 10.562414 4.851948 3.491563 41 H 10.205196 8.823987 8.118593 2.465721 5.649231 42 H 4.204136 2.494592 2.050849 4.783290 11.989552 43 H 3.978243 3.228777 2.077004 4.574830 11.838748 11 12 13 14 15 11 C 0.000000 12 C 2.087203 0.000000 13 C 3.464188 2.516957 0.000000 14 C 4.317945 3.259344 1.547362 0.000000 15 C 4.176848 3.770042 2.560717 1.564291 0.000000 16 C 4.341062 3.969518 3.594575 2.565990 1.398191 17 C 4.840387 4.971830 4.736708 3.836324 2.398409 18 C 5.238060 5.729035 5.117692 4.364875 2.800600 19 C 5.067302 5.565231 4.441379 3.859028 2.422324 20 C 4.526783 4.649195 3.162141 2.587253 1.395483 21 C 5.669359 4.641230 2.496301 1.476375 2.421692 22 C 6.831145 5.520473 3.575144 2.567057 3.605097 23 C 8.819951 7.177302 5.635657 4.726991 5.827987 24 C 9.022449 7.606585 5.685381 4.788728 5.745941 25 C 10.386096 9.031825 7.004759 6.157927 7.020536 26 C 11.494263 9.999766 8.124592 7.291090 8.226947 27 C 12.760330 11.322607 9.360022 8.550768 9.422800 28 C 13.024845 11.762100 9.617990 8.834737 9.577027 29 C 12.064686 10.958499 8.698865 7.932124 8.569136 30 C 10.721293 9.588309 7.357747 6.558974 7.239126 31 C 14.398514 13.170085 10.990356 10.229284 10.930827 32 H 1.081683 3.131402 4.451646 5.275520 4.929600 33 H 3.147699 1.080313 2.846972 3.368096 4.164559 34 H 4.487371 3.741659 3.832507 2.795766 2.180896 35 H 6.034956 6.692164 6.194106 5.448940 3.885063 36 H 5.947647 5.248841 2.897707 2.194042 2.665967 37 H 9.645532 7.894576 6.547243 5.672513 6.789779 38 H 11.467300 9.835042 8.168964 7.337275 8.364270 39 H 13.628241 12.107557 10.241326 9.438124 10.353606 40 H 12.455444 11.499228 9.150806 8.426979 8.943112 41 H 10.016137 9.045450 6.721292 5.948170 6.505896 42 H 3.742306 3.332306 1.087945 2.176227 2.831172 43 H 4.104082 2.767486 1.092848 2.152002 3.493098 16 17 18 19 20 16 C 0.000000 17 C 1.386644 0.000000 18 C 2.432476 1.396698 0.000000 19 C 2.793375 2.389756 1.381555 0.000000 20 C 2.397248 2.728358 2.376373 1.367624 0.000000 21 C 3.538762 4.670074 4.969515 4.258898 2.988589 22 C 4.475047 5.641372 6.060752 5.465128 4.278790 23 C 6.407962 7.592669 8.190909 7.761118 6.643888 24 C 6.518109 7.594710 7.960612 7.363555 6.287371 25 C 7.821815 8.807565 9.052829 8.396670 7.400246 26 C 8.936822 9.957263 10.296911 9.712474 8.709203 27 C 10.162031 11.118598 11.366787 10.739274 9.793522 28 C 10.404164 11.260062 11.336766 10.614716 9.749942 29 C 9.470541 10.263773 10.225157 9.429954 8.605566 30 C 8.146455 8.998035 9.027804 8.249650 7.355556 31 C 11.763445 12.570705 12.585919 11.845105 11.033464 32 H 4.996515 5.235853 5.486084 5.386822 5.083809 33 H 4.296605 5.442751 6.347399 6.234892 5.235003 34 H 1.083633 2.128759 3.398188 3.875457 3.399366 35 H 3.396843 2.140556 1.089773 2.175554 3.381697 36 H 3.941422 4.852675 4.840358 3.892216 2.682865 37 H 7.263798 8.453466 9.130941 8.773116 7.671962 38 H 8.977352 10.065888 10.544638 10.049559 9.003866 39 H 11.040439 12.020233 12.329357 11.745656 10.789630 40 H 9.891001 10.587165 10.407680 9.547450 8.813575 41 H 7.487263 8.272021 8.187402 7.333491 6.476634 42 H 4.065054 5.019992 5.103280 4.179694 2.924031 43 H 4.457964 5.693283 6.159407 5.491980 4.177795 21 22 23 24 25 21 C 0.000000 22 C 1.382770 0.000000 23 C 3.791316 2.424109 0.000000 24 C 3.528277 2.223187 1.402536 0.000000 25 C 4.805919 3.604275 2.553537 1.470847 0.000000 26 C 6.023822 4.728981 3.019148 2.507301 1.400913 27 C 7.221653 5.985889 4.403742 3.776016 2.420577 28 C 7.415086 6.329792 5.216521 4.263923 2.793300 29 C 6.470789 5.546915 4.969589 3.755921 2.420972 30 C 5.104947 4.162926 3.794453 2.477544 1.401569 31 C 8.794818 7.743729 6.620912 5.693593 4.222992 32 H 6.596979 7.810330 9.856898 10.014253 11.358261 33 H 4.651906 5.283631 6.628016 7.230457 8.675849 34 H 3.870693 4.582668 6.217555 6.558839 7.926748 35 H 6.001074 7.048094 9.122681 8.858981 9.887590 36 H 1.085264 2.090433 4.459574 3.869392 4.926440 37 H 4.837739 3.487079 1.081668 2.237861 2.942135 38 H 6.207814 4.844873 2.713529 2.746425 2.166888 39 H 8.157357 6.875238 5.058039 4.652630 3.404389 40 H 6.951776 6.188905 5.915341 4.624226 3.405289 41 H 4.473610 3.773294 4.068262 2.667122 2.148737 42 H 2.697290 3.899160 6.108014 5.916503 7.110859 43 H 2.776043 3.502015 5.234162 5.407121 6.721372 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.409537 1.400813 0.000000 29 C 2.791213 2.428512 1.401430 0.000000 30 C 2.417127 2.790378 2.408943 1.384703 0.000000 31 C 3.715729 2.449767 1.429692 2.451710 3.716077 32 H 12.498074 13.747715 13.963596 12.959642 11.630600 33 H 9.530007 10.881053 11.436653 10.743293 9.373936 34 H 8.925858 10.206572 10.589869 9.770304 8.426574 35 H 11.125976 12.148516 12.065366 10.938643 9.797699 36 H 6.254019 7.325306 7.312778 6.220067 4.921219 37 H 2.886190 4.219588 5.268029 5.307099 4.317987 38 H 1.084590 2.129174 3.384907 3.875682 3.407982 39 H 2.147578 1.084387 2.157795 3.410401 3.874751 40 H 3.875742 3.410291 2.158228 1.084544 2.147604 41 H 3.395996 3.874470 3.395563 2.146079 1.084159 42 H 8.317073 9.466585 9.573210 8.551172 7.264168 43 H 7.733788 8.983290 9.337812 8.524612 7.199300 31 32 33 34 35 31 C 0.000000 32 H 15.323279 0.000000 33 H 12.855338 4.163681 0.000000 34 H 11.975956 5.215716 3.842614 0.000000 35 H 13.269938 6.135918 7.332423 4.262470 0.000000 36 H 8.629826 6.780743 5.429460 4.509845 5.818837 37 H 6.599721 10.698039 7.239594 6.963510 10.046315 38 H 4.577035 12.501069 9.261633 8.836058 11.402312 39 H 2.671658 14.634857 11.600120 11.016265 13.111368 40 H 2.674216 13.300082 11.371104 10.291486 11.063152 41 H 4.594840 10.879698 8.942899 7.882167 8.945390 42 H 10.896145 4.584380 3.830807 4.536834 6.142231 43 H 10.712069 5.131587 2.761814 4.514553 7.243024 36 37 38 39 40 36 H 0.000000 37 H 5.538114 0.000000 38 H 6.610479 2.213228 0.000000 39 H 8.327084 4.661736 2.451589 0.000000 40 H 6.543064 6.332612 4.960174 4.304857 0.000000 41 H 4.110371 4.801790 4.301775 4.958853 2.479314 42 H 2.671488 7.083293 8.492092 10.401468 8.886580 43 H 3.318040 6.064251 7.698194 9.807391 9.053690 41 42 43 41 H 0.000000 42 H 6.520755 0.000000 43 H 6.682301 1.782903 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585070 0.0554117 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11845 -24.79574 -24.79266 -19.27311 -14.49867 Alpha occ. eigenvalues -- -14.44086 -14.42875 -14.41384 -14.39704 -10.35207 Alpha occ. eigenvalues -- -10.34151 -10.32395 -10.32095 -10.31847 -10.31661 Alpha occ. eigenvalues -- -10.30684 -10.30452 -10.30060 -10.29906 -10.29296 Alpha occ. eigenvalues -- -10.28669 -10.28370 -10.27857 -10.27551 -10.27442 Alpha occ. eigenvalues -- -10.27175 -10.26660 -10.25415 -10.24534 -10.22226 Alpha occ. eigenvalues -- -8.08581 -6.02254 -6.01887 -6.01699 -1.25459 Alpha occ. eigenvalues -- -1.24517 -1.12234 -1.10694 -1.03607 -0.94784 Alpha occ. eigenvalues -- -0.94253 -0.91841 -0.89884 -0.87917 -0.86853 Alpha occ. eigenvalues -- -0.86534 -0.83570 -0.80254 -0.80122 -0.77389 Alpha occ. eigenvalues -- -0.76441 -0.74586 -0.69658 -0.68579 -0.65847 Alpha occ. eigenvalues -- -0.65596 -0.63975 -0.63182 -0.62611 -0.61566 Alpha occ. eigenvalues -- -0.60210 -0.58983 -0.57245 -0.56747 -0.55277 Alpha occ. eigenvalues -- -0.54528 -0.53650 -0.52360 -0.51564 -0.51299 Alpha occ. eigenvalues -- -0.49857 -0.48838 -0.48311 -0.47834 -0.47538 Alpha occ. eigenvalues -- -0.47352 -0.46187 -0.46008 -0.45367 -0.45070 Alpha occ. eigenvalues -- -0.44246 -0.43986 -0.43565 -0.43077 -0.42850 Alpha occ. eigenvalues -- -0.42375 -0.40498 -0.40294 -0.39029 -0.38876 Alpha occ. eigenvalues -- -0.38672 -0.38163 -0.37497 -0.36302 -0.35647 Alpha occ. eigenvalues -- -0.34942 -0.34014 -0.33884 -0.33008 -0.32566 Alpha occ. eigenvalues -- -0.30837 -0.29835 -0.29384 -0.28299 -0.27260 Alpha occ. eigenvalues -- -0.26759 -0.24557 -0.19552 Alpha virt. eigenvalues -- -0.15729 -0.07551 -0.02629 -0.01594 0.00204 Alpha virt. eigenvalues -- 0.00768 0.01069 0.01586 0.03137 0.03594 Alpha virt. eigenvalues -- 0.05582 0.06678 0.08588 0.10187 0.10450 Alpha virt. eigenvalues -- 0.11033 0.11972 0.13035 0.14159 0.14350 Alpha virt. eigenvalues -- 0.15149 0.15569 0.15999 0.16814 0.17206 Alpha virt. eigenvalues -- 0.17785 0.17836 0.18109 0.18589 0.19371 Alpha virt. eigenvalues -- 0.20266 0.20632 0.21116 0.22245 0.22555 Alpha virt. eigenvalues -- 0.23365 0.24275 0.25088 0.26015 0.27093 Alpha virt. eigenvalues -- 0.27546 0.28831 0.29612 0.30453 0.31049 Alpha virt. eigenvalues -- 0.32461 0.33007 0.34544 0.35037 0.35601 Alpha virt. eigenvalues -- 0.36475 0.37646 0.38824 0.40303 0.40565 Alpha virt. eigenvalues -- 0.41604 0.43771 0.44925 0.45750 0.47369 Alpha virt. eigenvalues -- 0.48205 0.48804 0.49590 0.50076 0.50398 Alpha virt. eigenvalues -- 0.50977 0.51971 0.52644 0.53646 0.54071 Alpha virt. eigenvalues -- 0.54270 0.54506 0.55152 0.55368 0.56060 Alpha virt. eigenvalues -- 0.56652 0.56942 0.57906 0.58157 0.58402 Alpha virt. eigenvalues -- 0.59169 0.59605 0.59909 0.60103 0.60446 Alpha virt. eigenvalues -- 0.61158 0.62011 0.62478 0.62848 0.63016 Alpha virt. eigenvalues -- 0.64412 0.64852 0.65456 0.66057 0.66264 Alpha virt. eigenvalues -- 0.66826 0.67249 0.67465 0.67913 0.68915 Alpha virt. eigenvalues -- 0.70652 0.70953 0.71349 0.71948 0.72674 Alpha virt. eigenvalues -- 0.72941 0.73463 0.74355 0.75072 0.76152 Alpha virt. eigenvalues -- 0.76642 0.77642 0.77906 0.78178 0.78905 Alpha virt. eigenvalues -- 0.79406 0.79689 0.80181 0.80679 0.81077 Alpha virt. eigenvalues -- 0.82479 0.82912 0.83641 0.83915 0.84103 Alpha virt. eigenvalues -- 0.84714 0.85241 0.86298 0.86793 0.87067 Alpha virt. eigenvalues -- 0.87492 0.88186 0.88676 0.89048 0.89504 Alpha virt. eigenvalues -- 0.90578 0.90726 0.91056 0.92217 0.93007 Alpha virt. eigenvalues -- 0.93421 0.94556 0.95055 0.95554 0.97062 Alpha virt. eigenvalues -- 0.97899 0.98752 0.99491 1.00117 1.01282 Alpha virt. eigenvalues -- 1.02149 1.03160 1.04659 1.05974 1.06755 Alpha virt. eigenvalues -- 1.08291 1.10519 1.11688 1.12044 1.13289 Alpha virt. eigenvalues -- 1.13682 1.15701 1.16762 1.16982 1.18542 Alpha virt. eigenvalues -- 1.19918 1.20751 1.21942 1.23064 1.23304 Alpha virt. eigenvalues -- 1.24397 1.24658 1.25500 1.26083 1.28216 Alpha virt. eigenvalues -- 1.28383 1.30103 1.30578 1.31080 1.31610 Alpha virt. eigenvalues -- 1.32119 1.33695 1.34986 1.35801 1.36027 Alpha virt. eigenvalues -- 1.36846 1.37044 1.37555 1.37984 1.38739 Alpha virt. eigenvalues -- 1.39564 1.40638 1.41702 1.42583 1.43075 Alpha virt. eigenvalues -- 1.44138 1.45017 1.46238 1.47003 1.47630 Alpha virt. eigenvalues -- 1.48045 1.49379 1.50178 1.50431 1.50976 Alpha virt. eigenvalues -- 1.52115 1.52349 1.53793 1.54411 1.55596 Alpha virt. eigenvalues -- 1.58230 1.58938 1.62045 1.63076 1.64610 Alpha virt. eigenvalues -- 1.66749 1.67367 1.69173 1.70924 1.72273 Alpha virt. eigenvalues -- 1.73358 1.75050 1.76250 1.76800 1.77502 Alpha virt. eigenvalues -- 1.78298 1.78844 1.79615 1.80456 1.81350 Alpha virt. eigenvalues -- 1.82168 1.82570 1.83594 1.84006 1.85013 Alpha virt. eigenvalues -- 1.85950 1.87653 1.88452 1.88882 1.89285 Alpha virt. eigenvalues -- 1.89986 1.91720 1.91952 1.92466 1.92704 Alpha virt. eigenvalues -- 1.93538 1.93598 1.95506 1.95677 1.96510 Alpha virt. eigenvalues -- 1.96546 1.97394 1.97539 1.98875 2.00191 Alpha virt. eigenvalues -- 2.00837 2.01655 2.03037 2.03511 2.03961 Alpha virt. eigenvalues -- 2.05366 2.05707 2.06465 2.07133 2.07769 Alpha virt. eigenvalues -- 2.09050 2.10247 2.10764 2.11363 2.12128 Alpha virt. eigenvalues -- 2.13392 2.13607 2.15343 2.16586 2.17523 Alpha virt. eigenvalues -- 2.19456 2.20694 2.22728 2.23494 2.25084 Alpha virt. eigenvalues -- 2.25315 2.26169 2.27161 2.28270 2.28691 Alpha virt. eigenvalues -- 2.28853 2.30250 2.31113 2.31366 2.32074 Alpha virt. eigenvalues -- 2.32779 2.33399 2.34934 2.36084 2.37439 Alpha virt. eigenvalues -- 2.38299 2.39415 2.39780 2.40185 2.40932 Alpha virt. eigenvalues -- 2.42852 2.43582 2.44140 2.44829 2.45540 Alpha virt. eigenvalues -- 2.47840 2.47948 2.49021 2.49815 2.50064 Alpha virt. eigenvalues -- 2.50597 2.51864 2.52413 2.53560 2.53592 Alpha virt. eigenvalues -- 2.55468 2.56156 2.57721 2.58955 2.60270 Alpha virt. eigenvalues -- 2.60505 2.61092 2.62335 2.63319 2.64036 Alpha virt. eigenvalues -- 2.64499 2.64897 2.65154 2.66690 2.67285 Alpha virt. eigenvalues -- 2.67734 2.68984 2.70437 2.70933 2.71730 Alpha virt. eigenvalues -- 2.72815 2.75271 2.77234 2.77861 2.78796 Alpha virt. eigenvalues -- 2.81517 2.82591 2.83507 2.83863 2.84016 Alpha virt. eigenvalues -- 2.85688 2.88221 2.89879 2.91699 2.94819 Alpha virt. eigenvalues -- 2.96291 2.97208 2.98431 2.99489 3.05390 Alpha virt. eigenvalues -- 3.05784 3.07757 3.08219 3.10332 3.13476 Alpha virt. eigenvalues -- 3.15517 3.17594 3.19306 3.20039 3.22059 Alpha virt. eigenvalues -- 3.26297 3.27554 3.31706 3.34213 3.37033 Alpha virt. eigenvalues -- 3.39958 3.42418 3.42918 3.45698 3.45906 Alpha virt. eigenvalues -- 3.49872 3.52382 3.52881 3.58420 3.68836 Alpha virt. eigenvalues -- 3.80896 3.84817 3.96083 4.04982 4.06001 Alpha virt. eigenvalues -- 4.07193 4.10407 4.13040 4.14358 4.16394 Alpha virt. eigenvalues -- 4.16686 4.18769 4.20048 4.24047 4.24655 Alpha virt. eigenvalues -- 4.30206 4.33838 4.35747 4.39875 4.43228 Alpha virt. eigenvalues -- 4.43870 4.44587 4.48647 4.55087 4.64025 Alpha virt. eigenvalues -- 4.66215 4.72747 4.80027 4.92005 5.23190 Alpha virt. eigenvalues -- 5.51906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.204411 -0.000000 -0.000003 0.022482 -0.000785 0.000000 2 F -0.000000 9.106745 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.149351 0.000010 0.000001 -0.000000 4 O 0.022482 0.000000 0.000010 8.205607 0.289806 -0.000059 5 H -0.000785 0.000000 0.000001 0.289806 0.375389 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000059 0.000004 6.769444 7 N 0.000000 0.000000 -0.000048 0.000116 0.000001 -0.069108 8 N -0.000029 -0.000000 -0.000403 -0.002410 -0.000207 -0.076488 9 N -0.075083 -0.000000 -0.000006 0.000239 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000007 0.000001 0.450494 12 C 0.000002 -0.000000 -0.000010 0.003840 -0.000336 0.506923 13 C -0.000002 0.000000 -0.003503 -0.068767 0.008340 0.005711 14 C -0.002114 -0.000020 -0.001990 0.200558 -0.025333 -0.000049 15 C 0.000901 0.004418 -0.063519 -0.035771 -0.006126 -0.000096 16 C -0.000028 -0.042105 0.002062 -0.004150 0.004928 -0.000213 17 C -0.000010 0.274082 0.000133 0.000885 0.000006 -0.000011 18 C 0.000001 -0.042723 0.001890 -0.000008 -0.000032 0.000000 19 C -0.000003 0.004099 -0.038903 -0.000078 0.000006 0.000001 20 C -0.000072 0.000039 0.240511 0.002497 0.000396 0.000011 21 C -0.074622 0.000000 -0.002955 -0.056857 -0.003739 -0.000001 22 C 0.267780 0.000000 0.000848 -0.007846 0.001255 0.000000 23 C 0.313750 0.000000 0.000000 0.000637 -0.000151 0.000000 24 C -0.072704 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001783 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000127 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000137 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.041101 33 H 0.000034 -0.000000 0.000000 0.004471 -0.000170 -0.029530 34 H -0.000067 -0.000850 -0.000015 0.006692 0.001237 0.000004 35 H -0.000000 0.000284 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004201 -0.000000 0.019057 0.002655 -0.000038 -0.000000 37 H -0.027256 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000085 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000025 -0.000000 0.013601 0.002872 -0.000195 -0.000176 43 H 0.000965 -0.000000 0.000159 -0.001405 -0.000293 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000029 -0.075083 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000048 -0.000403 -0.000006 0.000000 0.000008 -0.000010 4 O 0.000116 -0.002410 0.000239 0.000000 0.000007 0.003840 5 H 0.000001 -0.000207 0.000006 0.000000 0.000001 -0.000336 6 N -0.069108 -0.076488 -0.000000 0.000000 0.450494 0.506923 7 N 6.792860 0.281633 -0.000000 0.000000 0.470375 -0.104862 8 N 0.281633 6.758920 0.000000 0.000000 -0.116308 0.373766 9 N -0.000000 0.000000 6.932774 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.723988 0.000000 0.000000 11 C 0.470375 -0.116308 0.000000 0.000000 4.713862 -0.126146 12 C -0.104862 0.373766 -0.000000 0.000000 -0.126146 4.702111 13 C -0.052448 0.232307 -0.000028 -0.000000 0.009053 -0.042350 14 C -0.001345 -0.045498 0.002660 -0.000000 -0.000088 -0.001778 15 C 0.000712 -0.006071 -0.000097 -0.000000 0.000359 0.000404 16 C -0.000667 0.003862 -0.000000 0.000000 0.000182 0.001785 17 C 0.000037 -0.000127 -0.000000 0.000000 0.000086 0.000016 18 C -0.000045 0.000032 0.000000 0.000000 -0.000004 0.000001 19 C -0.000033 -0.000205 -0.000001 0.000000 -0.000010 -0.000012 20 C 0.003620 -0.002009 -0.000022 0.000000 0.000065 -0.000030 21 C -0.000118 0.004888 -0.047675 0.000000 0.000000 0.000282 22 C -0.000001 -0.000010 0.375319 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.111510 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.468019 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064124 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005006 -0.000091 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000082 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000003 -0.099220 0.000000 0.000000 29 C -0.000000 0.000000 0.000618 -0.000032 0.000000 -0.000000 30 C 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-0.031874 0.531558 4.870520 0.498008 30 C 0.502728 -0.064321 -0.044830 -0.040739 0.498008 4.962788 31 C 0.001098 0.005045 -0.040402 0.248298 -0.040691 0.004682 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004570 0.002226 0.000073 0.000001 0.000001 -0.000160 38 H -0.035164 0.374661 -0.029245 0.003339 0.000492 0.004111 39 H 0.002624 -0.026943 0.380738 -0.038016 0.003643 0.000525 40 H 0.002779 0.000455 0.003728 -0.038965 0.381382 -0.026974 41 H -0.038541 0.004183 0.000427 0.003430 -0.031760 0.378662 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000034 -0.000067 -0.000000 0.004201 2 F 0.000000 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0.006142 0.367149 -0.000016 19 C -0.000000 0.000000 0.000000 -0.000070 -0.030852 0.000167 20 C 0.000000 -0.000000 -0.000005 0.003223 0.002900 -0.000501 21 C -0.000000 -0.000000 0.000040 0.000555 0.000003 0.348575 22 C 0.000000 -0.000000 -0.000000 -0.000017 -0.000000 -0.026186 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000428 25 C 0.001098 -0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005045 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040402 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.248298 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040691 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004682 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.655809 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.505755 -0.000101 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000101 0.473867 0.000054 0.000000 -0.000001 34 H -0.000000 0.000000 0.000054 0.532521 -0.000142 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000142 0.549947 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.465643 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000196 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005022 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005171 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000074 42 H 0.000000 -0.000020 -0.000088 0.000001 -0.000000 0.000414 43 H 0.000000 0.000005 0.001059 -0.000006 -0.000000 0.000128 37 38 39 40 41 42 1 S -0.027256 0.000010 -0.000000 -0.000000 0.000085 -0.000025 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 0.013601 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002872 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000195 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000176 7 N 0.000000 0.000000 0.000000 0.000000 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24 C -0.006380 -0.010041 -0.000166 -0.000158 -0.011030 0.000000 25 C -0.004570 -0.035164 0.002624 0.002779 -0.038541 0.000000 26 C 0.002226 0.374661 -0.026943 0.000455 0.004183 0.000000 27 C 0.000073 -0.029245 0.380738 0.003728 0.000427 -0.000000 28 C 0.000001 0.003339 -0.038016 -0.038965 0.003430 0.000000 29 C 0.000001 0.000492 0.003643 0.381382 -0.031760 -0.000000 30 C -0.000160 0.004111 0.000525 -0.026974 0.378662 -0.000000 31 C 0.000000 -0.000196 -0.005022 -0.005171 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000088 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 0.000074 0.000414 37 H 0.434559 0.002575 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002575 0.523562 -0.004054 0.000014 -0.000124 0.000000 39 H -0.000002 -0.004054 0.505351 -0.000124 0.000014 0.000000 40 H 0.000000 0.000014 -0.000124 0.505762 -0.003946 0.000000 41 H -0.000007 -0.000124 0.000014 -0.003946 0.505393 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483305 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016934 43 1 S 0.000965 2 F -0.000000 3 F 0.000159 4 O -0.001405 5 H -0.000293 6 N 0.000116 7 N 0.002491 8 N -0.036546 9 N -0.000024 10 N 0.000000 11 C -0.000209 12 C -0.000956 13 C 0.387534 14 C -0.040668 15 C 0.005851 16 C 0.000005 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000014 21 C -0.002450 22 C 0.001022 23 C -0.000002 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 0.001059 34 H -0.000006 35 H -0.000000 36 H 0.000128 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016934 43 H 0.503307 Mulliken charges: 1 1 S 0.436123 2 F -0.303968 3 F -0.316264 4 O -0.566046 5 H 0.356028 6 N -0.515877 7 N -0.283020 8 N -0.304213 9 N -0.495782 10 N -0.519049 11 C 0.187580 12 C 0.284714 13 C -0.072102 14 C 0.146847 15 C -0.013946 16 C -0.238449 17 C 0.351097 18 C -0.239053 19 C -0.182823 20 C 0.298206 21 C -0.066583 22 C 0.041955 23 C -0.354648 24 C 0.289782 25 C 0.047430 26 C -0.150921 27 C -0.113957 28 C 0.038776 29 C -0.107649 30 C -0.133546 31 C 0.283189 32 H 0.166740 33 H 0.189333 34 H 0.159298 35 H 0.150594 36 H 0.218504 37 H 0.230939 38 H 0.165907 39 H 0.180908 40 H 0.180716 41 H 0.177887 42 H 0.198506 43 H 0.196837 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.436123 2 F -0.303968 3 F -0.316264 4 O -0.210018 6 N -0.515877 7 N -0.283020 8 N -0.304213 9 N -0.495782 10 N -0.519049 11 C 0.354320 12 C 0.474047 13 C 0.323241 14 C 0.146847 15 C -0.013946 16 C -0.079150 17 C 0.351097 18 C -0.088460 19 C -0.182823 20 C 0.298206 21 C 0.151921 22 C 0.041955 23 C -0.123710 24 C 0.289782 25 C 0.047430 26 C 0.014986 27 C 0.066950 28 C 0.038776 29 C 0.073067 30 C 0.044341 31 C 0.283189 Electronic spatial extent (au): = 101855.4394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4681 Y= -9.6727 Z= 6.9304 Tot= 11.9084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.4954 YY= -320.8228 ZZ= -171.9006 XY= -7.9311 XZ= 39.8232 YZ= -32.6824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.5775 YY= -95.7499 ZZ= 53.1723 XY= -7.9311 XZ= 39.8232 YZ= -32.6824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.9211 YYY= -5716.6041 ZZZ= -5016.6907 XYY= -530.5402 XXY= -1394.5306 XXZ= -1149.6342 XZZ= 79.3273 YZZ= -2224.6707 YYZ= -2010.0851 XYZ= 208.7256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7823.1555 YYYY= -81723.8224 ZZZZ= -108129.7642 XXXY= -8331.4374 XXXZ= -5409.0398 YYYX= -10283.0259 YYYZ= -37688.5165 ZZZX= -828.8690 ZZZY= -50413.0316 XXYY= -12368.8925 XXZZ= -12408.1594 YYZZ= -34855.1802 XXYZ= -8995.2550 YYXZ= -835.2243 ZZXY= 156.0232 N-N= 2.805566452289D+03 E-N=-9.715596934622D+03 KE= 1.740985079516D+03 It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Mar 29 18:40:11 2023. Job cpu time: 1 days 7 hours 15 minutes 58.6 seconds. Elapsed time: 0 days 7 hours 49 minutes 34.0 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1